<?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-KIMIK2102</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154441</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.9599"
                        y3="1.6299"
                        z3="-0.0237"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1587"
                        y3="3.9556"
                        z3="-0.0217"/>
                  <atom elementType="O" id="a3" x3="3.6195" y3="1.1013" z3="0.0377"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.2898"
                        y3="3.0858"
                        z3="-0.0006"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.2308"
                        y3="-0.5571"
                        z3="-0.0600"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.6735"
                        y3="0.0820"
                        z3="-0.0308"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2473"
                        y3="-0.5015"
                        z3="-0.0101"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8839"
                        y3="0.3472"
                        z3="-0.0044"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3329"
                        y3="-1.9342"
                        z3="-0.0068"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2840"
                        y3="0.0268"
                        z3="0.0060"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.3990"
                        y3="1.6334"
                        z3="-0.0131"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3453"
                        y3="0.3270"
                        z3="-0.0218"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.3657"
                        y3="-2.6348"
                        z3="-1.2131"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.3834"
                        y3="-2.6281"
                        z3="1.2028"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9554"
                        y3="-0.1260"
                        z3="1.2190"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.9722"
                        y3="-0.1314"
                        z3="-1.1968"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.0486"
                        y3="2.9021"
                        z3="-0.0114"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.4490"
                        y3="-4.0273"
                        z3="-1.2099"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.4668"
                        y3="-4.0204"
                        z3="1.2061"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.3152"
                        y3="-0.4369"
                        z3="1.2292"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.3320"
                        y3="-0.4423"
                        z3="-1.1867"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.4995"
                        y3="-4.7200"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.0034"
                        y3="-0.5951"
                        z3="0.0263"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.6909"
                        y3="5.2847"
                        z3="-0.0198"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.8966"
                        y3="0.6180"
                        z3="0.0137"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.8629"
                        y3="1.7612"
                        z3="0.0900"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.3264"
                        y3="-2.1103"
                        z3="-2.1649"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.3581"
                        y3="-2.0982"
                        z3="2.1522"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.4337"
                        y3="-0.0066"
                        z3="2.1656"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.4637"
                        y3="-0.0162"
                        z3="-2.1511"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.0439"
                        y3="-0.8648"
                        z3="-0.0279"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.4742"
                        y3="-4.5721"
                        z3="-2.1491"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.5059"
                        y3="-4.5600"
                        z3="2.1478"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.8381"
                        y3="-0.5560"
                        z3="2.1736"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.8679"
                        y3="-0.5656"
                        z3="-2.1232"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.5642"
                        y3="-5.8041"
                        z3="0.0023"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.0622"
                        y3="-0.8373"
                        z3="0.0342"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.2991"
                        y3="5.4468"
                        z3="-0.9144"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.1461"
                        y3="5.9875"
                        z3="-0.0290"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.2828"
                        y3="5.4507"
                        z3="0.8848"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.7277"
                        y3="2.4193"
                        z3="-0.7720"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.7133"
                        y3="2.3116"
                        z3="1.0224"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.8855"
                        y3="1.3733"
                        z3="0.0751"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
               </bondArray>
               <formula concise="C 20 H 17 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.21769999999975</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/C20H17NO5/c1-13(22)26-21-19-17(15-11-7-4-8-12-15)16(14-9-5-3-6-10-14)18(25-19)20(23)24-2/h3-12,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,23,22,20,21,18,19,15,16,13,14,25,10,9,8,7,11,12,17,6,5,4,2,1,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:43OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s7;s8;s1s8;s1s6s7;s9;s9;s10;s10;s2s4s11;s13;s14;s15;s16;s18s19;s20s21;s2;s3s5;s25;s13;s14;s15;s16;s6;s18;s19;s20;s21;s22;s23;s24;s24;s24;s26;s26;s26;/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-23400.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=000154441.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000154441</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 24 24 24 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">11 12 17 24 6 25 17 25 12 31 8 9 12 10 11 13 14 15 16 17 18 27 19 28 20 29 21 30 22 32 22 33 23 34 23 35 36 37 38 39 40 26 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3589 1.3587 1.3791 1.4317 1.3923 1.3657 1.2548 1.2239 1.3506 1.0167 1.4142 1.4353 1.3756 1.4363 1.3746 1.3954 1.3954 1.3948 1.3948 1.4253 1.395 1.0875 1.3948 1.0876 1.3949 1.0874 1.3949 1.0874 1.3948 1.0861 1.395 1.086 1.3949 1.086 1.3948 1.086 1.086 1.0862 1.0938 1.093 1.0937 1.4988 1.0929 1.093 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">11 17 6 3 3 12 8 8 9 7 7 10 7 7 13 8 8 15 1 1 8 1 1 6 9 9 18 9 9 19 10 10 20 10 10 21 2 2 4 13 13 22 14 14 22 15 15 23 16 16 23 18 18 19 20 20 21 2 2 2 38 38 39 3 3 5 25 25 25 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 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 24 24 24 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">12 24 25 12 31 31 9 12 12 10 11 11 13 14 14 15 16 16 8 17 17 6 7 7 18 27 27 19 28 28 20 29 29 21 30 30 4 11 11 22 32 32 22 33 33 23 34 34 23 35 35 19 36 36 21 37 37 38 39 40 39 40 40 5 26 26 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">106.6247 117.9882 112.0503 122.3456 115.7274 121.8152 130.2976 106.0852 123.6172 130.2312 106.2211 123.5476 120.0401 120.0355 119.9244 119.9966 120.0018 120.0017 110.5109 117.2606 132.2284 116.9283 110.5581 132.5135 120.0404 120.9065 119.0531 120.0394 120.903 119.0576 120.0007 120.9353 119.064 120.0018 120.9332 119.065 121.7713 112.6973 125.5313 119.9926 120.0088 119.9986 119.9985 120.0107 119.9908 119.9956 120.0097 119.9947 119.9966 120.0061 119.9974 120.0048 119.9983 119.997 120.0037 119.9978 119.9984 110.0705 108.1954 110.0702 108.8825 110.6731 108.8934 126.596 109.3943 124.0096 109.8392 109.8322 109.3632 110.6508 108.5698 108.5517</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">12 12 11 11 24 24 17 17 17 25 25 6 6 3 3 31 31 9 9 12 12 8 8 12 12 8 8 9 9 7 7 11 11 7 7 10 10 7 7 14 14 7 7 13 13 8 8 16 16 8 8 15 15 1 1 8 8 9 9 27 27 9 9 28 28 10 10 29 29 10 10 30 30 13 13 32 32 14 14 33 33 15 15 34 34 16 16 35 35 3 3 3 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">11 11 12 12 17 17 24 24 24 6 6 25 25 12 12 12 12 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">8 17 6 7 4 11 38 39 40 12 31 5 26 1 7 1 7 10 11 10 11 13 14 13 14 1 6 1 6 15 16 15 16 1 17 1 17 18 27 18 27 19 28 19 28 20 29 20 29 21 30 21 30 2 4 2 4 22 32 22 32 22 33 22 33 23 34 23 34 23 35 23 35 19 36 19 36 18 36 18 36 21 37 21 37 20 37 20 37 41 42 43 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">0.0029 179.9363 -179.9786 -0.0001 -0.0015 -179.9395 -61.1251 -179.9923 61.1274 179.991 3.7731 0.1007 179.9975 3.8646 -176.1081 179.8546 -0.1181 -0.0205 -179.9237 179.9074 0.0042 89.9856 -90.0136 -89.9313 90.0696 -0.0026 179.9714 179.9314 -0.0946 89.9905 -90.0156 -90.121 89.8729 -0.0045 -179.9246 -179.9158 0.1641 179.9952 -0.0511 -0.0057 179.9481 -179.9899 0.0463 0.011 -179.9529 179.9872 -0.0389 -0.0067 179.9672 -179.9872 0.0363 0.0067 -179.9698 0.0249 -179.9103 179.9407 0.0054 0.0023 179.9819 -179.9523 0.0273 -0.0128 -179.9891 179.9517 -0.0247 0.0067 179.9943 -179.9677 0.0199 -0.0067 -179.9935 179.9703 -0.0164 -0.0042 179.9907 -179.9838 0.0111 0.0094 -179.9855 179.9858 -0.0092 -0.0067 179.9929 -179.9943 0.0053 0.0067 -179.9929 179.9935 -0.0062 -61.1876 60.7291 179.7576 118.7125 -119.3708 -0.3423</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18145 NPrTT= 94125 LenC2= 15196 LenP2D= 46997.</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= 294 RedAO= T EigKep= 4.83D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 37 out of a maximum of 222</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="123">0.00027 0.00377 0.00683 0.00710 0.01099 0.01295 0.01705 0.01921 0.01965 0.01989 0.02012 0.02046 0.02139 0.02147 0.02153 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02166 0.02180 0.02204 0.02259 0.02430 0.02915 0.03175 0.03633 0.04327 0.04550 0.05296 0.07114 0.08281 0.10238 0.10755 0.12458 0.15097 0.15752 0.15851 0.15986 0.15992 0.15999 0.16000 0.16000 0.16002 0.16003 0.16008 0.16021 0.16034 0.16063 0.16111 0.16520 0.19800 0.21892 0.21980 0.22004 0.22012 0.22090 0.23079 0.23356 0.23858 0.24280 0.24804 0.24889 0.24973 0.25012 0.25084 0.25153 0.25606 0.27070 0.27519 0.29702 0.31725 0.32226 0.34147 0.34319 0.34382 0.34448 0.34509 0.34546 0.35102 0.35132 0.35233 0.35263 0.35267 0.35273 0.35275 0.35277 0.35294 0.35361 0.37183 0.38621 0.39346 0.40687 0.41033 0.42164 0.42183 0.42317 0.42593 0.43078 0.45084 0.46119 0.46418 0.46430 0.46472 0.46491 0.46536 0.46549 0.46833 0.47799 0.48637 0.48733 0.49646 0.52357 0.54018 0.57271 0.81177 0.89462</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.55447749D-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">0.00169379 0.00000403 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000131 0.00000044 0.00000044</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="212">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="212">2.67502 2.63597 2.64139 2.79815 2.89630 2.66289 2.38039 2.36814 2.62008 1.96587 2.75387 2.79582 2.65414 2.80436 2.65841 2.68935 2.68859 2.68372 2.68924 2.77124 2.66940 2.07470 2.66377 2.06884 2.66668 2.06486 2.66465 2.06930 2.66951 2.06991 2.67544 2.07032 2.67244 2.07015 2.67292 2.07028 2.07010 2.07081 2.08470 2.07632 2.08504 2.85174 2.08685 2.07792 2.08445 1.85675 2.00433 1.93679 1.93546 1.84151 2.02037 2.25016 1.85640 2.17503 2.17926 1.85687 2.24613 2.10420 2.10969 2.06875 2.13156 2.07928 2.07228 1.92017 2.04156 2.32005 2.03751 1.93370 2.30922 2.10843 2.09079 2.08263 2.10427 2.08458 2.09429 2.10216 2.08748 2.09346 2.10692 2.08598 2.09022 2.14605 1.94764 2.18948 2.09647 2.08849 2.09820 2.10196 2.08686 2.09435 2.10193 2.08530 2.09592 2.09672 2.08893 2.09754 2.08640 2.09865 2.09813 2.08629 2.09852 2.09836 1.92584 1.82376 1.92833 1.94027 1.90328 1.94167 2.13177 1.92303 2.22835 1.90371 1.94510 1.90731 1.90758 1.87838 1.92048 -0.03887 -3.13088 3.09421 0.02252 0.01768 -3.12788 -1.08361 3.11250 1.02250 2.50173 0.30149 -0.09480 3.03913 1.09869 -2.13131 -3.08776 -0.03458 -0.12698 3.05729 3.07399 -0.02493 2.39190 -0.78541 -0.81894 2.28693 0.00141 -3.05574 -3.08405 0.14199 2.36106 -0.76800 -0.83300 2.32112 0.03966 3.12089 -3.05706 0.02417 3.09282 -0.10478 -0.01388 3.07170 -3.09873 0.03262 0.00786 3.13921 -3.12114 0.03484 0.00798 -3.11923 3.13169 -0.02233 0.00219 3.13136 0.11999 -3.02569 -2.95796 0.17954 0.00875 -3.14040 -3.07709 0.05695 0.00329 3.13802 -3.12800 0.00672 -0.01032 3.14131 3.11683 -0.01472 -0.01007 3.13123 -3.13921 0.00209 0.00261 3.13948 -3.13138 0.00548 -0.00861 3.13771 3.13988 0.00302 0.00239 -3.13515 3.13388 -0.00366 0.00775 -3.13789 -3.13355 0.00399 -2.03236 0.07536 2.20165 1.10104 -3.07443 -0.94814</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="212">0.00008 -0.00004 -0.00003 -0.00001 -0.00002 0.00007 0.00001 0.00001 0.00005 0.00001 -0.00005 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00006 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00005 0.00002 -0.00007 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00003 0.00006 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00003 0.00004 -0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="212">2.67517 2.63593 2.64135 2.79816 2.89617 2.66301 2.38041 2.36816 2.62018 1.96593 2.75374 2.79590 2.65419 2.80441 2.65848 2.68934 2.68858 2.68371 2.68925 2.77127 2.66940 2.07470 2.66378 2.06884 2.66668 2.06487 2.66466 2.06929 2.66951 2.06991 2.67544 2.07032 2.67244 2.07016 2.67292 2.07029 2.07011 2.07081 2.08470 2.07631 2.08505 2.85173 2.08679 2.07797 2.08442 1.85680 2.00436 1.93702 1.93534 1.84153 2.02003 2.25017 1.85644 2.17498 2.17941 1.85694 2.24593 2.10415 2.10970 2.06880 2.13147 2.07937 2.07227 1.92005 2.04155 2.32019 2.03761 1.93365 2.30917 2.10840 2.09075 2.08270 2.10425 2.08457 2.09432 2.10218 2.08749 2.09343 2.10691 2.08598 2.09023 2.14602 1.94770 2.18946 2.09647 2.08849 2.09819 2.10195 2.08687 2.09435 2.10192 2.08529 2.09594 2.09673 2.08892 2.09754 2.08642 2.09864 2.09813 2.08628 2.09853 2.09836 1.92591 1.82379 1.92828 1.94032 1.90322 1.94163 2.13179 1.92285 2.22852 1.90401 1.94498 1.90704 1.90768 1.87880 1.92007 -0.03878 -3.13101 3.09430 0.02245 0.01752 -3.12798 -1.08181 3.11419 1.02425 2.49867 0.29891 -0.09350 3.04094 1.09800 -2.13179 -3.08877 -0.03537 -0.12669 3.05738 3.07421 -0.02490 2.39186 -0.78541 -0.81889 2.28702 0.00145 -3.05591 -3.08408 0.14174 2.36076 -0.76841 -0.83304 2.32097 0.03959 3.12108 -3.05735 0.02413 3.09292 -0.10460 -0.01381 3.07185 -3.09885 0.03259 0.00777 3.13921 -3.12124 0.03467 0.00798 -3.11930 3.13179 -0.02225 0.00219 3.13134 0.11907 -3.02655 -2.95915 0.17842 0.00873 -3.14038 -3.07719 0.05688 0.00335 3.13803 -3.12803 0.00665 -0.01033 3.14130 3.11690 -0.01465 -0.01009 3.13125 -3.13920 0.00214 0.00260 3.13951 -3.13143 0.00548 -0.00861 3.13766 3.13992 0.00301 0.00239 -3.13510 3.13388 -0.00361 0.00776 -3.13793 -3.13357 0.00392 -2.03160 0.07636 2.20189 1.10234 -3.07288 -0.94736</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">0.000078 0.000017 0.009390 0.001695</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.630399e-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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 24 24 24 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">11 12 17 24 6 25 17 25 12 31 8 9 12 10 11 13 14 15 16 17 18 27 19 28 20 29 21 30 22 32 22 33 23 34 23 35 36 37 38 39 40 26 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4156 1.3949 1.3978 1.4807 1.5327 1.4091 1.2597 1.2532 1.3865 1.0403 1.4573 1.4795 1.4045 1.484 1.4068 1.4231 1.4227 1.4202 1.4231 1.4665 1.4126 1.0979 1.4096 1.0948 1.4111 1.0927 1.4101 1.095 1.4126 1.0953 1.4158 1.0956 1.4142 1.0955 1.4144 1.0955 1.0955 1.0958 1.1032 1.0987 1.1034 1.5091 1.1043 1.0996 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">11 17 6 3 3 12 8 8 9 7 7 10 7 7 13 8 8 15 1 1 8 1 1 6 9 9 18 9 9 19 10 10 20 10 10 21 2 2 4 13 13 22 14 14 22 15 15 23 16 16 23 18 18 19 20 20 21 2 2 2 38 38 39 3 3 5 25 25 25 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 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 24 24 24 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">12 24 25 12 31 31 9 12 12 10 11 11 13 14 14 15 16 16 8 17 17 6 7 7 18 27 27 19 28 28 20 29 29 21 30 30 4 11 11 22 32 32 22 33 33 23 34 34 23 35 35 19 36 36 21 37 37 38 39 40 39 40 40 5 26 26 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">106.3837 114.8394 110.9698 110.894 105.5106 115.7586 128.9248 106.3637 124.6199 124.8624 106.391 128.694 120.5617 120.8766 118.5309 122.1292 119.1341 118.7329 110.0175 116.9728 132.9291 116.7406 110.7928 132.3085 120.8042 119.7932 119.3258 120.5658 119.4378 119.9938 120.4449 119.6039 119.9461 120.7175 119.5179 119.7608 122.9596 111.5917 125.4482 120.1187 119.6617 120.2182 120.4333 119.5682 119.9972 120.4315 119.4787 120.0873 120.1333 119.6868 120.1799 119.542 120.2437 120.2138 119.5357 120.2365 120.2274 110.3425 104.4936 110.485 111.1694 109.05 111.2497 122.1417 110.1815 127.6751 109.0748 111.4458 109.2806 109.2961 107.6232 110.0352</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">12 12 11 11 24 24 17 17 17 25 25 6 6 3 3 31 31 9 9 12 12 8 8 12 12 8 8 9 9 7 7 11 11 7 7 10 10 7 7 14 14 7 7 13 13 8 8 16 16 8 8 15 15 1 1 8 8 9 9 27 27 9 9 28 28 10 10 29 29 10 10 30 30 13 13 32 32 14 14 33 33 15 15 34 34 16 16 35 35 3 3 3 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">11 11 12 12 17 17 24 24 24 6 6 25 25 12 12 12 12 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">8 17 6 7 4 11 38 39 40 12 31 5 26 1 7 1 7 10 11 10 11 13 14 13 14 1 6 1 6 15 16 15 16 1 17 1 17 18 27 18 27 19 28 19 28 20 29 20 29 21 30 21 30 2 4 2 4 22 32 22 32 22 33 22 33 23 34 23 34 23 35 23 35 19 36 19 36 18 36 18 36 21 37 21 37 20 37 20 37 41 42 43 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-2.2272 -179.3863 177.2854 1.2904 1.0127 -179.2146 -62.0864 178.3331 58.5849 143.3386 17.2743 -5.4315 174.1295 62.9503 -122.115 -176.9159 -1.9812 -7.2755 175.1698 176.1266 -1.4281 137.0455 -45.0009 -46.9219 131.0317 0.081 -175.0808 -176.703 8.1352 135.279 -44.0034 -47.7272 132.9905 2.2726 178.814 -175.1566 1.3848 177.2058 -6.0036 -0.7951 175.9955 -177.5442 1.869 0.4502 179.8633 -178.8282 1.9963 0.4569 -178.7186 179.4324 -1.2795 0.1255 179.4135 6.8746 -173.3594 -169.4788 10.2871 0.5011 -179.9315 -176.3043 3.263 0.1886 179.795 -179.2213 0.3851 -0.5916 179.9838 178.5811 -0.8435 -0.5772 179.4063 -179.8636 0.1199 0.1498 179.8788 -179.4151 0.3139 -0.4931 179.7778 179.9021 0.173 0.137 -179.6309 179.5581 -0.2097 0.4442 -179.7879 -179.5392 0.2287 -116.4454 4.3178 126.1455 63.0849 -176.1519</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.9599"
                                 y3="1.6299"
                                 z3="-0.0237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.1587"
                                 y3="3.9556"
                                 z3="-0.0217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.6195" y3="1.1013" z3="0.0377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.2898"
                                 y3="3.0858"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.2308"
                                 y3="-0.5571"
                                 z3="-0.0600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.6735"
                                 y3="0.0820"
                                 z3="-0.0308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.2473"
                                 y3="-0.5015"
                                 z3="-0.0101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.8839"
                                 y3="0.3472"
                                 z3="-0.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.3329"
                                 y3="-1.9342"
                                 z3="-0.0068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.2840"
                                 y3="0.0268"
                                 z3="0.0060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.3990"
                                 y3="1.6334"
                                 z3="-0.0131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.3453"
                                 y3="0.3270"
                                 z3="-0.0218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.3657"
                                 y3="-2.6348"
                                 z3="-1.2131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.3834"
                                 y3="-2.6281"
                                 z3="1.2028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.9554"
                                 y3="-0.1260"
                                 z3="1.2190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.9722"
                                 y3="-0.1314"
                                 z3="-1.1968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.0486"
                                 y3="2.9021"
                                 z3="-0.0114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.4490"
                                 y3="-4.0273"
                                 z3="-1.2099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.4668"
                                 y3="-4.0204"
                                 z3="1.2061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.3152"
                                 y3="-0.4369"
                                 z3="1.2292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.3320"
                                 y3="-0.4423"
                                 z3="-1.1867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.4995"
                                 y3="-4.7200"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.0034"
                                 y3="-0.5951"
                                 z3="0.0263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.6909"
                                 y3="5.2847"
                                 z3="-0.0198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.8966"
                                 y3="0.6180"
                                 z3="0.0137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.8629"
                                 y3="1.7612"
                                 z3="0.0900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.3264"
                                 y3="-2.1103"
                                 z3="-2.1649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.3581"
                                 y3="-2.0982"
                                 z3="2.1522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.4337"
                                 y3="-0.0066"
                                 z3="2.1656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.4637"
                                 y3="-0.0162"
                                 z3="-2.1511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.0439"
                                 y3="-0.8648"
                                 z3="-0.0279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.4742"
                                 y3="-4.5721"
                                 z3="-2.1491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.5059"
                                 y3="-4.5600"
                                 z3="2.1478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.8381"
                                 y3="-0.5560"
                                 z3="2.1736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.8679"
                                 y3="-0.5656"
                                 z3="-2.1232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.5642"
                                 y3="-5.8041"
                                 z3="0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.0622"
                                 y3="-0.8373"
                                 z3="0.0342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.2991"
                                 y3="5.4468"
                                 z3="-0.9144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.1461"
                                 y3="5.9875"
                                 z3="-0.0290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.2828"
                                 y3="5.4507"
                                 z3="0.8848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.7277"
                                 y3="2.4193"
                                 z3="-0.7720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.7133"
                                 y3="2.3116"
                                 z3="1.0224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.8855"
                                 y3="1.3733"
                                 z3="0.0751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 17 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.21769999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17NO5/c1-13(22)26-21-19-17(15-11-7-4-8-12-15)16(14-9-5-3-6-10-14)18(25-19)20(23)24-2/h3-12,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,23,22,20,21,18,19,15,16,13,14,25,10,9,8,7,11,12,17,6,5,4,2,1,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:43OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s7;s8;s1s8;s1s6s7;s9;s9;s10;s10;s2s4s11;s13;s14;s15;s16;s18s19;s20s21;s2;s3s5;s25;s13;s14;s15;s16;s6;s18;s19;s20;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.169421 7.110385 8.376690 8.377417 6.884829 6.881771 7.439843 10.775325 10.775791 8.515344 8.512872 11.799052 9.226314 1.779015 0.000000 4.522564 2.078621 6.608132 2.718590 8.911414 6.731536 6.210534 5.195720 7.611976 5.585104 4.019839 5.829334 8.514344 8.254959 5.831712 6.192493 2.711713 9.859989 9.636704 6.631583 6.950984 10.363548 7.150635 1.093711 7.892958 8.081160 8.310169 7.828457 5.722512 6.363820 7.709662 10.618292 10.247377 7.098000 7.622130 11.439438 7.943874 1.799278 1.779028 0.000000 4.890299 6.129672 2.614813 8.082053 3.100453 3.916693 6.256704 6.971088 6.974408 8.397421 6.223345 4.913853 7.381703 7.611677 9.264926 9.076056 6.835923 8.343565 8.547496 10.631205 10.467010 8.882522 11.174990 7.069282 2.133714 1.092895 7.185505 7.602063 9.006827 8.656362 4.306017 8.852985 9.192554 11.365082 11.090632 9.740923 12.257942 7.652578 6.666210 7.815464 0.000000 4.914657 6.186539 2.611218 8.105278 3.103842 3.914170 6.233518 6.959614 6.930712 8.379152 6.236379 4.910032 7.619787 7.269183 9.007048 9.291448 6.865910 8.536842 8.225189 10.400376 10.647635 8.813230 11.148488 7.137176 2.133719 1.093019 7.663600 7.028581 8.547196 9.074860 4.279993 9.213680 8.694966 10.994564 11.407667 9.665321 12.229248 7.921769 6.753621 7.669309 1.797687 0.000000 5.931976 7.503226 3.277520 9.334051 2.546120 4.406769 6.898394 7.837269 7.340493 9.268094 7.289676 5.638967 7.760935 7.717526 10.019966 10.052666 8.080511 8.499779 8.459957 11.404580 11.433322 8.826947 12.050847 8.527010 2.128373 1.093800 7.757246 7.679362 9.649964 9.710521 4.447200 9.022173 8.955413 12.065185 12.113392 9.564476 13.135119 9.195661 8.168304 9.165257 1.775442 1.775341 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2261549 0.1664668 0.1029589</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-14.09295 -10.05400 -10.01131 -10.01050 -9.94952 -9.93411 -9.92024 -9.91920 -9.91889 -9.91213 -9.90882 -9.90867 -9.90852 -9.90826 -9.90815 -9.90623 -9.89414 -9.89413 -9.89375 -9.89350 -9.89325 -1.10620 -1.06505 -1.00006 -0.99577 -0.91255 -0.86065 -0.80429 -0.78685 -0.76003 -0.73024 -0.70347 -0.69317 -0.68737 -0.67463 -0.67233 -0.64689 -0.61584 -0.59235 -0.57782 -0.56164 -0.55678 -0.54265 -0.52131 -0.50839 -0.49775 -0.47980 -0.47026 -0.46521 -0.45756 -0.44874 -0.44065 -0.43058 -0.41733 -0.41575 -0.41014 -0.40758 -0.40223 -0.39360 -0.38657 -0.38454 -0.38311 -0.38141 -0.37352 -0.36903 -0.36695 -0.35895 -0.34706 -0.34478 -0.33206 -0.33200 -0.31608 -0.31284 -0.31067 -0.29942 -0.29842 -0.28087 -0.27276 -0.26218 -0.24824 -0.23675 -0.23550 -0.23473 -0.22271 -0.21948 -0.20193 -0.17540</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.06706 -0.05417 -0.04432 -0.04223 -0.02897 -0.02522 -0.01287 0.02359 0.05533 0.07170 0.07219 0.08942 0.09224 0.09674 0.10447 0.10898 0.11097 0.11789 0.12780 0.12961 0.13767 0.14008 0.14114 0.14183 0.14257 0.15149 0.15280 0.16097 0.16898 0.17313 0.17524 0.18902 0.19353 0.19391 0.20409 0.20427 0.20869 0.21443 0.22199 0.22683 0.23070 0.23172 0.23322 0.23652 0.24452 0.24589 0.25402 0.26287 0.26757 0.27118 0.27626 0.28268 0.29224 0.29353 0.29747 0.30205 0.30457 0.30485 0.31641 0.32350 0.34136 0.34244 0.34420 0.35158 0.35321 0.35489 0.35829 0.36003 0.36702 0.37060 0.37246 0.38057 0.38116 0.38838 0.39201 0.39838 0.41014 0.41259 0.41532 0.41829 0.42054 0.42879 0.42973 0.45554 0.46162 0.46778 0.47843 0.47914 0.48346 0.48742 0.49415 0.49904 0.50087 0.51571 0.52263 0.54508 0.55509 0.56066 0.56225 0.56438 0.56839 0.58460 0.58753 0.60850 0.61203 0.62536 0.63143 0.64216 0.65560 0.65817 0.66201 0.67059 0.68022 0.69438 0.70918 0.71184 0.72055 0.73341 0.74260 0.74742 0.74940 0.75809 0.76689 0.79755 0.80370 0.81215 0.82216 0.84531 0.85095 0.86128 0.86448 0.88509 0.88718 0.89981 0.91512 0.91717 0.92735 0.93558 0.94493 0.95260 0.97035 0.99093 1.02286 1.03118 1.04429 1.05469 1.06038 1.06224 1.07098 1.07504 1.07638 1.08682 1.10996 1.11613 1.13465 1.15868 1.16118 1.16986 1.18205 1.20459 1.22027 1.24006 1.27290 1.28497 1.30591 1.33258 1.37265 1.37681 1.48122 1.52501 1.55657 1.59820 1.70041 1.70623 1.75614 1.81555 22.25972 22.35190 22.42623 22.45437 22.49313 22.52643 22.55344 22.57227 22.57693 22.59860 22.60608 22.62553 22.67429 22.68510 22.70318 22.70582 22.72299 22.79848 22.81456 22.85018 31.46550 41.45867 41.48592 41.52213 41.53823 41.59418</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="294">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="294">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                     <matrix cols="294"
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                     </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="294">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</array>
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9223 -0.8443 0.1839</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0474</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.1213 -135.8992 -136.8860</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.5519 1.1648 -0.0352</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.4858 2.7363 1.7495 16.5519 1.1648 -0.0352</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.7852 22.8601 -0.0383 31.4250 51.0248 5.6944 -14.3933 -15.4295 -0.7592 -0.1618</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6709.8394 -4480.6606 -595.8075 656.4777 28.6553 -93.9612 -2.7814 -1.5325 0.3539 -2261.3186 -1252.3897 -943.8465 -1.2817 0.7983 -6.8497</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.895075"
                                 y3="1.986286"
                                 z3="-0.540363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.33667"
                                 y3="4.299446"
                                 z3="-0.348859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.623216"
                                 y3="1.02601"
                                 z3="-0.125416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.299725"
                                 y3="3.380063"
                                 z3="0.521431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.841738"
                                 y3="-0.892667"
                                 z3="-0.644013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.605347"
                                 y3="0.45334"
                                 z3="-1.117897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.251749"
                                 y3="-0.221545"
                                 z3="-0.395608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.901477"
                                 y3="0.608344"
                                 z3="-0.071515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.370773"
                                 y3="-1.696104"
                                 z3="-0.376019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.265232"
                                 y3="0.093895"
                                 z3="0.207379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.46174"
                                 y3="1.94291"
                                 z3="-0.139138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.309087"
                                 y3="0.660744"
                                 z3="-0.671755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.037028"
                                 y3="-2.382361"
                                 z3="-1.429814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.138296"
                                 y3="-2.455288"
                                 z3="0.714248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.046514"
                                 y3="0.574124"
                                 z3="1.291743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.805776"
                                 y3="-0.924191"
                                 z3="-0.627172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.139275"
                                 y3="3.228858"
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.20503"
                                 y3="-3.784284"
                                 z3="-1.387565">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.024169"
                                 y3="-3.855022"
                                 z3="0.75085">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.329915"
                                 y3="0.042134"
                                 z3="1.539126">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.093387"
                                 y3="-1.445598"
                                 z3="-0.385317">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.700669"
                                 y3="-4.526085"
                                 z3="-0.296272">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.860149"
                                 y3="-0.967595"
                                 z3="0.702914">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.945416"
                                 y3="5.636844"
                                 z3="-0.166316">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.766465"
                                 y3="0.20604"
                                 z3="-0.046013">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.814581"
                                 y3="0.856834"
                                 z3="0.823028">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 x3="1.379683"
                                 y3="-1.826082"
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                           <atom elementType="H"
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                                 y3="-1.942261"
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                           <atom elementType="H"
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                                 x3="-2.654004"
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                           <atom elementType="H"
                                 id="a30"
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                                 id="a31"
                                 x3="2.881791"
                                 y3="-0.539713"
                                 z3="-1.258015">
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                           <atom elementType="H"
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                                 y3="-4.293278"
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                                 id="a33"
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                                 y3="-4.423162"
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                                 id="a34"
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                                 y3="-5.613575"
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                                 id="a37"
                                 x3="-5.859587"
                                 y3="-1.374179"
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                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.859817"
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                                 z3="-0.776611">
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                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.171173"
                                 y3="6.339737"
                                 z3="-0.503535">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.201898"
                                 y3="5.802905"
                                 z3="0.893888">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.706155"
                                 y3="1.07683"
                                 z3="0.209671">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.442694"
                                 y3="1.789538"
                                 z3="1.271202">
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                           <atom elementType="H"
                                 id="a43"
                                 x3="6.119667"
                                 y3="0.15237"
                                 z3="1.615086">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 17 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.21769999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17NO5/c1-13(22)26-21-19-17(15-11-7-4-8-12-15)16(14-9-5-3-6-10-14)18(25-19)20(23)24-2/h3-12,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,23,22,20,21,18,19,15,16,13,14,25,10,9,8,7,11,12,17,6,5,4,2,1,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:43OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s7;s8;s1s8;s1s6s7;s9;s9;s10;s10;s2s4s11;s13;s14;s15;s16;s18s19;s20s21;s2;s3s5;s25;s13;s14;s15;s16;s6;s18;s19;s20;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.437829 1.095567 5.967615 5.163378 2.180748 5.735377 10.230005 7.108897 8.169965 5.011559 2.497526 6.235625 4.756588 5.816572 4.347590 0.000000 6.691176 6.592610 8.922297 4.364928 10.302855 8.297651 5.903977 4.709996 6.330241 3.445540 5.340380 6.939566 7.606881 5.824076 2.170911 3.914970 5.249448 8.331154 6.737874 1.095478 3.438740 7.952770 2.180213 7.031767 9.986966 10.854439 8.170223 4.952425 2.495727 5.009978 8.661145 9.349119 6.692078 0.000000 6.858461 7.766785 8.793811 6.218081 9.441265 7.589825 5.193540 4.678168 4.941391 3.451278 5.869402 6.493024 5.549616 4.705747 3.921766 2.172249 6.495917 5.921951 5.131129 3.439385 1.095546 5.734264 2.181488 8.668823 9.628207 10.922157 6.024791 4.638286 5.014222 2.496199 7.571068 6.657019 5.371778 4.348333 0.000000 7.605239 9.981587 7.205257 9.554211 6.208237 6.379507 5.424378 6.460652 3.945708 6.508792 7.666763 6.306033 3.441993 3.444188 7.464267 5.943752 9.064216 2.180471 2.182977 7.863663 6.450413 1.095451 7.407610 11.389749 7.030345 8.240732 4.341762 4.346785 8.105634 5.420121 5.563557 2.515689 2.514785 8.744338 6.361420 0.000000 7.679622 8.014874 9.834856 5.951008 10.822050 8.890675 6.351456 5.426432 6.366700 3.942913 6.419341 7.614690 7.347210 5.825325 3.444877 3.441409 6.646291 7.805420 6.386999 2.182101 2.182230 7.374894 1.095827 8.627197 10.783986 11.885651 7.930501 5.277954 4.344918 4.343687 9.041057 8.696270 6.317786 2.515208 2.516875 8.002199 0.000000 4.652915 2.131953 7.252681 2.719139 9.421711 6.919666 6.325128 5.256601 7.762806 5.734255 4.085571 5.977908 8.637413 8.494771 5.679279 6.721297 2.731250 10.012999 9.885695 6.618088 7.523963 10.580354 7.485255 1.103175 8.656747 9.229769 8.362077 8.101869 5.190786 7.069114 7.874353 10.738452 10.531873 6.889131 8.380930 11.667581 8.320981 0.000000 4.482274 2.052828 6.540341 3.786946 8.800948 6.537291 6.575784 5.793863 8.055104 6.625784 4.421459 5.871153 8.853967 8.878994 6.688265 7.727941 3.305627 10.255304 10.273497 7.818401 8.718324 10.902713 8.765792 1.098739 7.887448 8.225038 8.506280 8.542471 6.064327 7.965635 7.564169 10.933923 10.968356 8.114879 9.607865 11.997429 9.685899 1.816498 0.000000 4.584861 2.133876 6.865816 2.685909 9.149937 6.867331 6.330078 5.292042 7.766665 5.847628 4.063808 5.932799 8.798349 8.328341 5.558870 7.080951 2.707904 10.144581 9.736491 6.586903 7.908088 10.569970 7.697982 1.103355 8.235877 8.584848 8.668598 7.791046 4.777816 7.552743 7.844488 10.959228 10.284004 6.704969 8.889095 11.653056 8.555968 1.796929 1.817518 0.000000 5.929444 7.765216 3.101512 9.300965 2.843193 4.355204 6.611467 7.627227 6.940408 9.025073 7.228449 5.484376 6.840535 7.718611 9.825383 9.756086 8.136694 7.512921 8.322558 11.163909 11.106158 8.228882 11.755949 8.915247 2.141505 1.104313 6.569453 8.062437 9.521259 9.386844 4.403757 7.715488 9.070535 11.843911 11.745803 8.918314 12.820846 9.797291 8.689332 9.238032 0.000000 4.899113 6.505788 2.417440 7.939583 3.350138 3.942557 5.811078 6.591404 6.370826 7.963608 6.072472 4.704887 6.641545 7.033932 8.575798 8.888499 6.846327 7.489616 7.841699 9.931218 10.205244 8.051762 10.680511 7.594483 2.167904 1.099590 6.513147 7.150787 8.134174 8.703338 4.287257 7.934294 8.515245 10.509815 10.965888 8.857357 11.742771 8.546101 7.441069 7.771749 1.797535 0.000000 5.941848 7.920833 3.166206 9.082964 2.797988 4.462088 6.214110 7.235261 6.358549 8.502446 7.042602 5.350679 6.444339 6.839114 9.181574 9.265541 8.036773 6.976161 7.345828 10.450439 10.529083 7.409911 11.074418 9.119663 2.143195 1.103043 6.465664 7.088145 8.863362 9.008782 4.383780 7.329647 7.941640 11.068351 11.199193 8.048110 12.097616 10.024266 9.074510 9.276529 1.781513 1.804679 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2197064 0.1683953 0.1023355</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= 282 282 282 282 282 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18145 NPrTT= 94125 LenC2= 15200 LenP2D= 46948.</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= 294 RedAO= T EigKep= 7.42D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 281 281 281 281 281 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.08859653563</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1200.00451565326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.084080882374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.06702217085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.062506517593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.46125691933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.394234748474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.50598277856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044725859229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.57780064349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071817864930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.58376535951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005964716020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.58497084721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001205487706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.58521133868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000240491468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.58524482976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033491078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.58525012736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005297605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.58503161949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000218507877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.58503060750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001011988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.58503248324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001875744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.58503262819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.58503272251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.58503273798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.58503273819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.58503273830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.58503273829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1201.58503274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.197873757066e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.275044361459e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.641326094531e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=953401395.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      282060 IEndB=      282060 NGot=  2818572288 MDV=  1878006934</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1878006934 LenY=  1877920057</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  43365 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.14971169e+00 -3.32172498e-01 7.23539039e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042121333 0.016808646 -0.000725159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030142818 -0.007159665 -0.000298551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017210655 0.021894886 0.001948771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014115210 0.000376657 0.000032400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006006099 -0.044771279 -0.002306334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005280491 -0.037388718 -0.002931896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002720873 -0.001892080 -0.000037355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005209906 0.009198103 -0.000577142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004209045 -0.007452159 0.000227719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006490748 -0.009397560 0.000179246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023793316 0.016620289 0.000226084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009883187 0.019816192 0.001453752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000488762 -0.004300458 -0.012898734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000664609 -0.004099175 0.012939406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002618910 -0.002296404 0.012048786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002813145 -0.002352828 -0.012083145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017380246 0.010854318 0.000367414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000515952 -0.005695679 -0.009784731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000669507 -0.005844715 0.009758193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004358969 -0.000861381 0.009013155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004461515 -0.000902043 -0.008938421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000756141 -0.013195156 0.000107213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012833548 -0.002938811 0.000130165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007612513 0.013070021 -0.000044326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039205189 0.032020477 0.001489828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002826044 0.001736217 0.000341883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000663678 0.005236251 -0.003455425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000644766 0.005228448 0.003385386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004868449 0.001634539 0.003478254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004811270 0.001610201 -0.003546439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005670212 -0.006202539 -0.000372907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000118907 -0.003368294 -0.005686877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000196362 -0.003355956 0.005720463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003158182 -0.000518304 0.005844402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003251345 -0.000546700 -0.005814829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000338958 -0.006747527 0.000020292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006657832 -0.001446633 0.000048870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007532601 0.002556851 -0.003264460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007481886 -0.000995549 -0.000060385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007520905 0.002586775 0.003465409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001334835 0.007962463 -0.002134578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001316470 0.007676552 0.002947380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002574661 -0.003158273 -0.000212777</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044771279</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010680077</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">-1201.62623677815</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62688563659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000648858447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62695117199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065535395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62694068464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010487352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62695262150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011936865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62695279046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62695293033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62695295029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62695295197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62695295219</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">-1201.62695295224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1201.62695295</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.195951562821e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.230132102588e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.620014611231e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=953401395.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      282060 IEndB=      282060 NGot=  2818572288 MDV=  1878006934</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1878006934 LenY=  1877920057</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  43365 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="294">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-18.846136 -18.840931 -18.803729 -18.780027 -18.757046 -14.077453 -10.046039 -10.033206 -10.008267 -9.977862 -9.947163 -9.942827 -9.937648 -9.934520 -9.924748 -9.923007 -9.918656 -9.916527 -9.915744 -9.915444 -9.914975 -9.908409 -9.908063 -9.906998 -9.905661 -9.904979 -1.045527 -1.031688 -1.003721 -0.956323 -0.926686 -0.839758 -0.797322 -0.782293 -0.756050 -0.717513 -0.695181 -0.690023 -0.684542 -0.675783 -0.674458 -0.644896 -0.589368 -0.574170 -0.563158 -0.555238 -0.549103 -0.545679 -0.523031 -0.497901 -0.492784 -0.475760 -0.464305 -0.454298 -0.447726 -0.436123 -0.428353 -0.423401 -0.417664 -0.414185 -0.413158 -0.403180 -0.400134 -0.398163 -0.386491 -0.382604 -0.379701 -0.374676 -0.373321 -0.369658 -0.364378 -0.351815 -0.350581 -0.343379 -0.333613 -0.326965 -0.316517 -0.312238 -0.311299 -0.308287 -0.301188 -0.300736 -0.275733 -0.256902 -0.252992 -0.249767 -0.241231 -0.236590 -0.233638 -0.221497 -0.212129 -0.197003 -0.099652 -0.069406 -0.059768 -0.050810 -0.042726 -0.034212 -0.027976 0.019675 0.038775 0.048916 0.066266 0.083021 0.084371 0.091269 0.096386 0.102226 0.103951 0.120547 0.121859 0.124777 0.129119 0.130133 0.133732 0.138590 0.140053 0.144214 0.145817 0.151334 0.156933 0.162385 0.169475 0.173122 0.176066 0.182732 0.185750 0.196791 0.203904 0.205636 0.208437 0.218101 0.224616 0.231030 0.237554 0.238684 0.241944 0.246709 0.247830 0.250937 0.255718 0.260138 0.266983 0.274054 0.280030 0.288095 0.291982 0.298087 0.302340 0.303321 0.309683 0.317523 0.321233 0.328374 0.333844 0.338967 0.348173 0.350497 0.353510 0.357433 0.361795 0.366109 0.371412 0.374095 0.376523 0.381386 0.387838 0.390167 0.395938 0.401828 0.408261 0.412328 0.419662 0.420959 0.426769 0.436544 0.443588 0.445624 0.456211 0.461964 0.465033 0.468698 0.474279 0.485224 0.495470 0.500094 0.506710 0.522382 0.528476 0.535112 0.542492 0.562868 0.571313 0.575619 0.586214 0.595926 0.612069 0.618330 0.625234 0.629750 0.637252 0.646948 0.649508 0.652918 0.664769 0.673153 0.682719 0.691203 0.697398 0.713367 0.729539 0.742476 0.749220 0.759687 0.764869 0.796261 0.799076 0.821849 0.831396 0.844471 0.846017 0.850844 0.870896 0.882348 0.903319 0.904813 0.909586 0.924303 0.931342 0.943744 0.953315 0.958214 0.960995 0.976539 0.998312 1.007928 1.027375 1.047130 1.052765 1.056983 1.058532 1.080021 1.097847 1.107389 1.116942 1.121907 1.127702 1.134861 1.143376 1.172077 1.184471 1.198256 1.210403 1.213232 1.243778 1.268757 1.291488 1.335059 1.348507 1.373962 1.470365 1.501430 1.509189 1.623072 1.654307 1.676777 1.742691 1.786094 22.258276 22.336499 22.414508 22.444669 22.489363 22.509690 22.545534 22.555429 22.567871 22.582460 22.593179 22.606741 22.644633 22.669151 22.672152 22.687921 22.702861 22.769838 22.779671 22.781363 31.483462 41.456207 41.494413 41.509056 41.511470 41.562277</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">29.115944 29.114903 29.115872 29.117391 29.117032 22.046942 15.957780 15.955575 15.954482 15.953371 15.958466 15.953021 15.952431 15.953919 15.953934 15.955089 15.954289 15.955656 15.955707 15.955740 15.954553 15.955980 15.954010 15.955812 15.955456 15.954374 2.404473 2.483571 2.502407 2.768136 2.812730 2.183540 1.555276 1.517750 1.651430 1.732749 1.593556 1.662001 1.618870 1.645054 1.647734 1.778844 1.633054 1.762344 1.548602 1.531362 1.785621 1.497049 1.614649 1.571889 1.662300 1.633305 1.221070 1.747650 1.497866 1.351956 1.332178 1.416483 1.442933 1.338544 1.925547 1.860702 1.482472 1.523520 1.449431 1.262685 1.387003 1.350071 1.244478 1.499716 1.470894 1.650300 2.132513 1.913031 1.209812 1.215099 1.544730 1.662039 1.601685 1.629420 1.804851 1.808968 1.479211 1.996598 2.299064 2.224267 1.373647 1.451655 1.815265 1.567650 1.466014 1.798737 2.280849 1.866144 2.280962 1.415194 1.684579 1.445678 2.072220 2.279314 2.134771 2.003437 2.123115 1.461958 1.756328 1.546962 1.211030 1.319952 1.735179 1.782999 1.477345 1.277373 1.319306 1.267931 1.251177 1.432363 1.196644 1.319995 1.776551 1.362437 1.783943 1.146120 1.692830 1.752999 1.123730 1.917338 1.342043 1.845984 1.395310 1.637714 1.102571 1.038707 1.646683 1.458854 1.360922 1.413406 1.517855 1.357454 1.340581 1.327460 1.275251 1.678122 1.351868 1.530958 1.753636 1.533965 1.415744 1.527363 1.720831 1.864883 1.614491 1.777903 1.544062 1.679267 1.843117 1.960889 1.963470 1.818690 1.775280 1.601432 1.648330 1.684140 1.800366 1.859773 1.640309 1.878163 1.792795 2.071545 1.737982 1.827493 1.891897 2.041088 1.891970 1.709629 2.292774 2.036980 2.363706 2.140323 2.417296 2.062413 2.067221 1.991048 2.699984 1.829748 2.346373 2.461428 2.023217 2.371754 1.856297 1.907113 2.346881 2.241457 2.184668 2.131085 2.319505 2.215930 2.624688 2.678825 2.592195 2.402810 2.251015 2.239606 2.717348 2.216399 2.200239 2.395940 2.234103 2.405900 2.465032 2.588741 2.614402 2.613894 2.499400 2.497481 2.524549 2.571486 2.368557 2.497268 2.757015 2.673116 2.636444 2.787155 2.827615 2.710608 2.886559 2.762359 2.846367 2.760970 2.936823 2.698692 2.827555 2.692205 2.869544 2.862751 2.797779 2.761441 3.031277 2.561155 2.683675 2.793111 2.853235 2.822735 2.759778 2.842204 2.741174 2.735586 2.805855 2.860831 2.876365 2.688952 2.859422 2.608823 2.980980 2.945995 2.967016 2.741297 2.850441 3.300448 2.906506 2.816612 4.386246 2.940514 2.938272 5.066118 5.163491 4.959447 5.246312 5.465272 57.411187 57.407294 57.406705 57.405599 57.409729 57.393099 57.405847 57.406041 57.408330 57.396391 57.392658 57.401564 57.400161 57.395185 57.398163 57.399046 57.398934 57.383223 57.383383 57.386901 80.067088 105.848267 105.845209 105.844093 105.848457 105.840229</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.195951562821D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
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                     </list>
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                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="294">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="294">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  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  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="294">1.13242 0.85918 0.96240 0.89421 1.07039 1.12977 1.21357 0.24360 0.26015 0.41783 1.13242 0.85925 0.95429 0.89637 1.19654 0.96541 1.24726 0.39338 0.15312 0.45504 1.13271 0.85887 0.98419 0.91122 1.00305 1.18565 1.12912 0.22717 0.38659 0.38597 1.13253 0.85915 0.97512 0.86715 1.03948 1.29733 1.03709 0.23204 0.44197 0.36457 1.13254 0.85917 0.97646 0.86061 1.25135 1.04730 1.07649 0.44657 0.25774 0.35139 1.15962 0.83049 0.86551 0.84474 0.86034 1.05980 1.02380 0.07236 0.21772 0.35651 1.17426 0.81384 0.74200 0.48830 0.88680 0.91630 0.82864 -0.04252 -0.13028 0.26893 1.17433 0.81376 0.74832 0.50362 0.91384 0.89519 0.79671 -0.14119 -0.06828 0.23422 1.17434 0.81380 0.74847 0.48986 0.82026 0.89309 0.89228 0.13972 -0.11388 -0.17532 1.17433 0.81382 0.74879 0.48552 0.87259 0.86096 0.87588 -0.08326 0.02930 -0.08934 1.17434 0.81380 0.75837 0.43386 0.72462 0.94544 0.88767 0.00572 0.00158 0.21368 1.17431 0.81400 0.76627 0.31363 0.88268 0.78377 0.88104 -0.00804 0.09190 0.17183 1.17438 0.81398 0.74905 0.57287 0.79954 0.92295 0.89119 0.23532 0.09836 0.17882 1.17439 0.81394 0.75336 0.56227 0.79931 0.92153 0.88776 0.21111 0.06286 0.19515 1.17440 0.81394 0.75597 0.55906 0.89084 0.85328 0.86101 0.09281 0.18566 0.18133 1.17439 0.81394 0.75291 0.56342 0.90406 0.83250 0.87215 0.08526 0.16044 0.22779 1.17453 0.81380 0.79470 0.25576 0.84069 0.86064 0.77108 0.08833 0.08208 0.16072 1.17441 0.81413 0.75505 0.53113 0.79529 0.91619 0.89300 0.21524 0.02572 0.11393 1.17442 0.81413 0.75559 0.52721 0.79307 0.91929 0.89187 0.19603 0.03111 0.12410 1.17441 0.81414 0.75444 0.52904 0.89538 0.83821 0.87364 0.08359 0.12089 0.16141 1.17441 0.81414 0.75396 0.52649 0.89218 0.84831 0.86738 0.04462 0.20376 0.11069 1.17442 0.81416 0.75530 0.54087 0.79045 0.93844 0.87240 0.18171 0.14653 0.02874 1.17443 0.81415 0.75554 0.54170 0.90824 0.83587 0.85494 0.16083 0.13107 0.06695 1.17437 0.81432 0.75199 0.67008 0.94157 0.71289 0.97521 0.17493 0.08485 0.19830 1.17469 0.81406 0.81909 0.21037 0.81492 0.81588 0.79564 0.07836 0.07574 0.11078 1.17416 0.81437 0.72863 0.71298 0.89859 0.93831 0.91176 0.17809 0.20021 0.18404 0.51559 0.23636 0.51497 0.22829 0.51331 0.22411 0.51610 0.23119 0.47737 0.16451 0.51557 0.25205 0.51562 0.25313 0.51600 0.25502 0.51602 0.25548 0.51549 0.25161 0.51593 0.25481 0.50986 0.24813 0.51291 0.24974 0.50986 0.25108 0.50098 0.24308 0.50479 0.23430 0.50213 0.24451</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.183512 -0.253085 -0.204539 -0.246443 -0.259612 -0.290895 0.053721 0.129472 0.317374 0.311409 0.040933 0.128614 -0.436462 -0.381678 -0.368295 -0.386849 0.157655 -0.234101 -0.226812 -0.245137 -0.235933 -0.243010 -0.243730 -0.498501 0.290478 -0.741152 0.248045 0.256735 0.262575 0.252719 0.358115 0.232385 0.231260 0.228979 0.228498 0.232904 0.229254 0.242003 0.237349 0.239063 0.255934 0.260911 0.253360</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.08337254e-01 -4.50564017e-01 5.99522583e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7837 -1.1452 1.5238</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0610</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.8705 -131.4090 -144.3700</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.2505 5.2899 3.4648</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3207 7.1408 -5.8201 9.2505 5.2899 3.4648</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.0921 24.5355 35.7622 -14.5478 4.8404 67.1723 -5.0467 -20.3271 5.4155 11.5785</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6282.9030 -4487.4631 -716.8567 693.6785 468.5510 14.4112 -135.0329 299.4896 -80.3957 -2237.4957 -1256.8134 -1027.4293 -21.2412 122.4833 22.7409</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1201.626953</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.393E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.987E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.9818824,5.3090098,-4.3271275,6.8775568,3.9329209,2.5759993</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H17N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3083373 -0.450564 0.5995226</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.89507543"
                        y3="1.98628582"
                        z3="-0.54036267">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000077412 -0.000056797 -0.000004312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000024379 -0.000000059 0.000060797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000050895 0.000050423 -0.000049343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000014447 -0.000000541 -0.000006683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000020186 -0.000009162 0.000006484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000054009 0.000004952 0.000008095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000067219 0.000059295 0.000019143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000112447 -0.000105684 -0.000012456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001387 -0.000038322 0.000000437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000026499 0.000007915 0.000010405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000138269 0.000038205 0.000027088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000017562 0.000049184 -0.000014219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000018329 0.000005404 -0.000011064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003238 0.000006312 0.000000913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007290 0.000002104 -0.000011539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005286 -0.000005533 -0.000008317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000035231 0.000035636 -0.000025421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000566 0.000002400 0.000002018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001258 -0.000006694 -0.000007985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005804 -0.000005937 -0.000003554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001758 0.000001840 -0.000003464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002216 0.000004356 -0.000003824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000444 -0.000005952 0.000002689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000017381 -0.000018344 -0.000033723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000090721 -0.000021759 -0.000013665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000072053 -0.000029598 -0.000031532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000929 0.000008454 0.000002380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002108 -0.000000573 -0.000005041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001496 -0.000005523 0.000005314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000898 0.000001647 0.000000051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000012259 -0.000008111 0.000017015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005101 0.000001867 -0.000002851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002809 -0.000002287 -0.000004094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000600 -0.000004407 -0.000001985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002991 -0.000004931 -0.000004931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005956 0.000000458 -0.000005116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000095 -0.000004226 -0.000007984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000015312 0.000000873 0.000019034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000010960 0.000002275 0.000005248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002313 0.000004778 0.000010910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000021711 0.000025409 0.000006748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000018036 -0.000005856 0.000039488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000052078 0.000026511 0.000028844</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.33666972"
                        y3="4.2994458"
                        z3="-0.34885889"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.62321607"
                        y3="1.02601029"
                        z3="-0.12541626"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.29972512"
                        y3="3.38006281"
                        z3="0.52143104"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.84173762"
                        y3="-0.89266694"
                        z3="-0.64401342"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.60534717"
                        y3="0.45334017"
                        z3="-1.11789743"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.25174877"
                        y3="-0.22154521"
                        z3="-0.39560786"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.90147667"
                        y3="0.60834448"
                        z3="-0.0715152"/>
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                        id="a9"
                        x3="0.37077262"
                        y3="-1.69610419"
                        z3="-0.37601903"/>
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                        id="a10"
                        x3="-2.26523214"
                        y3="0.09389544"
                        z3="0.20737946"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.46173953"
                        y3="1.94291038"
                        z3="-0.13913765"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3090873"
                        y3="0.66074361"
                        z3="-0.67175518"/>
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                        x3="1.03702784"
                        y3="-2.38236074"
                        z3="-1.42981405"/>
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                        x3="-0.13829554"
                        y3="-2.45528808"
                        z3="0.71424822"/>
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                        id="a15"
                        x3="-3.04651419"
                        y3="0.57412448"
                        z3="1.29174309"/>
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                        id="a16"
                        x3="-2.80577608"
                        y3="-0.92419135"
                        z3="-0.62717236"/>
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                        id="a17"
                        x3="-1.13927465"
                        y3="3.22885776"
                        z3="0.05537293"/>
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                        x3="1.20502961"
                        y3="-3.78428438"
                        z3="-1.38756496"/>
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                        z3="0.75084951"/>
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                        x3="-4.32991454"
                        y3="0.04213381"
                        z3="1.53912612"/>
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                        x3="-4.09338688"
                        y3="-1.44559764"
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                        y3="0.20604025"
                        z3="-0.04601257"/>
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                        z3="0.82302776"/>
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                        y3="-1.82608196"
                        z3="-2.31213745"/>
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                        y3="-1.94226113"
                        z3="1.5340326"/>
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                        x3="-2.65400385"
                        y3="1.37032987"
                        z3="1.92887309"/>
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                        id="a30"
                        x3="-2.21835564"
                        y3="-1.29708514"
                        z3="-1.47273157"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.88179078"
                        y3="-0.53971277"
                        z3="-1.25801483"/>
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                        id="a32"
                        x3="1.72178786"
                        y3="-4.29327841"
                        z3="-2.20833983"/>
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                        id="a33"
                        x3="-0.37139725"
                        y3="-4.42316246"
                        z3="1.5999731"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.9188677"
                        y3="0.42407854"
                        z3="2.38015232"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.49686715"
                        y3="-2.22221336"
                        z3="-1.04432611"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.82806336"
                        y3="-5.61357532"
                        z3="-0.26237907"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.85958666"
                        y3="-1.37417862"
                        z3="0.89435655"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.85981739"
                        y3="5.72852767"
                        z3="-0.77661073"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.17117346"
                        y3="6.33973693"
                        z3="-0.50353473"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.20189846"
                        y3="5.80290458"
                        z3="0.89388799"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.70615465"
                        y3="1.07683038"
                        z3="0.20967103"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.44269423"
                        y3="1.78953824"
                        z3="1.27120198"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.11966689"
                        y3="0.1523701"
                        z3="1.61508641"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.21769999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H17NO5/c1-13(22)26-21-19-17(15-11-7-4-8-12-15)16(14-9-5-3-6-10-14)18(25-19)20(23)24-2/h3-12,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,23,22,20,21,18,19,15,16,13,14,25,10,9,8,7,11,12,17,6,5,4,2,1,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:43OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s7;s8;s1s8;s1s6s7;s9;s9;s10;s10;s2s4s11;s13;s14;s15;s16;s18s19;s20s21;s2;s3s5;s25;s13;s14;s15;s16;s6;s18;s19;s20;s21;s22;s23;s24;s24;s24;s26;s26;s26;/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-KIMIK2099</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154441</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H17NO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.89508"
                        y3="1.98629"
                        z3="-0.54036"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.33667"
                        y3="4.29945"
                        z3="-0.34886"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.62322"
                        y3="1.02601"
                        z3="-0.12542"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.29973"
                        y3="3.38006"
                        z3="0.52143"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.84174"
                        y3="-0.89267"
                        z3="-0.64401"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.60535"
                        y3="0.45334"
                        z3="-1.1179"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.25175"
                        y3="-0.22155"
                        z3="-0.39561"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.90148"
                        y3="0.60834"
                        z3="-0.07152"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.37077"
                        y3="-1.6961"
                        z3="-0.37602"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.26523"
                        y3="0.0939"
                        z3="0.20738"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.46174"
                        y3="1.94291"
                        z3="-0.13914"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.30909"
                        y3="0.66074"
                        z3="-0.67176"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.03703"
                        y3="-2.38236"
                        z3="-1.42981"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.1383"
                        y3="-2.45529"
                        z3="0.71425"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.04651"
                        y3="0.57412"
                        z3="1.29174"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.80578"
                        y3="-0.92419"
                        z3="-0.62717"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.13928"
                        y3="3.22886"
                        z3="0.05537"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.20503"
                        y3="-3.78428"
                        z3="-1.38757"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.02417"
                        y3="-3.85502"
                        z3="0.75085"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.32991"
                        y3="0.04213"
                        z3="1.53913"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.09339"
                        y3="-1.4456"
                        z3="-0.38532"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.70067"
                        y3="-4.52609"
                        z3="-0.29627"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.86015"
                        y3="-0.9676"
                        z3="0.70291"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.94542"
                        y3="5.63684"
                        z3="-0.16632"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.76647"
                        y3="0.20604"
                        z3="-0.04601"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.81458"
                        y3="0.85683"
                        z3="0.82303"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.37968"
                        y3="-1.82608"
                        z3="-2.31214"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.65143"
                        y3="-1.94226"
                        z3="1.53403"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.6540"
                        y3="1.37033"
                        z3="1.92887"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.21836"
                        y3="-1.29709"
                        z3="-1.47273"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.88179"
                        y3="-0.53971"
                        z3="-1.25802"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.72179"
                        y3="-4.29328"
                        z3="-2.20834"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.3714"
                        y3="-4.42316"
                        z3="1.59997"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.91887"
                        y3="0.42408"
                        z3="2.38015"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.49687"
                        y3="-2.22221"
                        z3="-1.04433"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.82806"
                        y3="-5.61357"
                        z3="-0.26238"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.85959"
                        y3="-1.37418"
                        z3="0.89436"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.85982"
                        y3="5.72853"
                        z3="-0.77661"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.17117"
                        y3="6.33974"
                        z3="-0.50354"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.2019"
                        y3="5.8029"
                        z3="0.89389"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.70616"
                        y3="1.07683"
                        z3="0.20967"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.44269"
                        y3="1.78954"
                        z3="1.2712"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.11967"
                        y3="0.15237"
                        z3="1.61509"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
               </bondArray>
               <formula concise="C 20 H 17 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.21769999999975</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/C20H17NO5/c1-13(22)26-21-19-17(15-11-7-4-8-12-15)16(14-9-5-3-6-10-14)18(25-19)20(23)24-2/h3-12,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,23,22,20,21,18,19,15,16,13,14,25,10,9,8,7,11,12,17,6,5,4,2,1,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:43OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s7;s8;s1s8;s1s6s7;s9;s9;s10;s10;s2s4s11;s13;s14;s15;s16;s18s19;s20s21;s2;s3s5;s25;s13;s14;s15;s16;s6;s18;s19;s20;s21;s22;s23;s24;s24;s24;s26;s26;s26;/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-22063.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=000154441-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000154441</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000185 0.000044 0.158827 0.026386</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">-7.876431e-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">2212.5389886419</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">692</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">92</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.895075"
                                 y3="1.986286"
                                 z3="-0.540363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.33667"
                                 y3="4.299446"
                                 z3="-0.348859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.623216"
                                 y3="1.02601"
                                 z3="-0.125416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.299725"
                                 y3="3.380063"
                                 z3="0.521431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.841738"
                                 y3="-0.892667"
                                 z3="-0.644013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.605347"
                                 y3="0.45334"
                                 z3="-1.117897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.251749"
                                 y3="-0.221545"
                                 z3="-0.395608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.901477"
                                 y3="0.608344"
                                 z3="-0.071515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.370773"
                                 y3="-1.696104"
                                 z3="-0.376019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.265232"
                                 y3="0.093895"
                                 z3="0.207379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.46174"
                                 y3="1.94291"
                                 z3="-0.139138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.309087"
                                 y3="0.660744"
                                 z3="-0.671755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.037028"
                                 y3="-2.382361"
                                 z3="-1.429814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.138296"
                                 y3="-2.455288"
                                 z3="0.714248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.046514"
                                 y3="0.574124"
                                 z3="1.291743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.805776"
                                 y3="-0.924191"
                                 z3="-0.627172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.139275"
                                 y3="3.228858"
                                 z3="0.055373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.20503"
                                 y3="-3.784284"
                                 z3="-1.387565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.024169"
                                 y3="-3.855022"
                                 z3="0.75085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.329915"
                                 y3="0.042134"
                                 z3="1.539126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.093387"
                                 y3="-1.445598"
                                 z3="-0.385317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.700669"
                                 y3="-4.526085"
                                 z3="-0.296272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.860149"
                                 y3="-0.967595"
                                 z3="0.702914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.945416"
                                 y3="5.636844"
                                 z3="-0.166316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.766465"
                                 y3="0.20604"
                                 z3="-0.046013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.814581"
                                 y3="0.856834"
                                 z3="0.823028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.379683"
                                 y3="-1.826082"
                                 z3="-2.312137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.65143"
                                 y3="-1.942261"
                                 z3="1.534033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.654004"
                                 y3="1.37033"
                                 z3="1.928873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.218356"
                                 y3="-1.297085"
                                 z3="-1.472732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.881791"
                                 y3="-0.539713"
                                 z3="-1.258015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.721788"
                                 y3="-4.293278"
                                 z3="-2.20834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.371397"
                                 y3="-4.423162"
                                 z3="1.599973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.918868"
                                 y3="0.424079"
                                 z3="2.380152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.496867"
                                 y3="-2.222213"
                                 z3="-1.044326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.828063"
                                 y3="-5.613575"
                                 z3="-0.262379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.859587"
                                 y3="-1.374179"
                                 z3="0.894357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.859817"
                                 y3="5.728528"
                                 z3="-0.776611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.171173"
                                 y3="6.339737"
                                 z3="-0.503535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.201898"
                                 y3="5.802905"
                                 z3="0.893888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.706155"
                                 y3="1.07683"
                                 z3="0.209671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.442694"
                                 y3="1.789538"
                                 z3="1.271202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.119667"
                                 y3="0.15237"
                                 z3="1.615086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 17 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.21769999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17NO5/c1-13(22)26-21-19-17(15-11-7-4-8-12-15)16(14-9-5-3-6-10-14)18(25-19)20(23)24-2/h3-12,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,23,22,20,21,18,19,15,16,13,14,25,10,9,8,7,11,12,17,6,5,4,2,1,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:43OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s7;s8;s1s8;s1s6s7;s9;s9;s10;s10;s2s4s11;s13;s14;s15;s16;s18s19;s20s21;s2;s3s5;s25;s13;s14;s15;s16;s6;s18;s19;s20;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.627657 0.000000 2.921826 5.142568 0.000000 3.643730 2.335863 6.406341 0.000000 4.886232 7.339010 2.331322 8.403272 0.000000 2.368227 4.903001 1.532654 5.942460 2.652875 0.000000 2.304201 4.559362 3.605022 4.508055 4.645440 2.552762 0.000000 2.312173 3.744350 4.544249 3.160555 5.963666 3.662889 1.457286 0.000000 3.723157 6.037204 4.248658 5.805553 4.550479 3.188074 1.479485 2.649872 0.000000 3.758697 4.659980 5.971048 3.301321 7.225455 5.060444 2.607353 1.484004 3.239286 0.000000 1.415560 2.369153 4.186617 2.424861 6.035087 3.547367 2.293406 1.406772 3.740537 2.606053 0.000000 1.394895 4.006611 2.405639 4.673533 3.859207 1.386488 1.404512 2.291206 2.553943 3.724238 2.250213 0.000000 4.460533 6.906667 4.472898 6.938790 4.160828 3.255475 2.520986 3.814065 1.423140 4.440402 4.756061 3.147881 0.000000 4.729639 6.840759 5.193596 6.225775 5.393273 4.398232 2.524584 3.253569 1.422742 3.358438 4.491885 3.704805 2.446162 0.000000 4.570223 4.890077 6.833582 3.004059 8.253675 6.145282 3.789298 2.541816 4.428681 1.420164 3.256079 4.778503 5.729135 4.238935 0.000000 4.709003 5.784490 6.736986 4.483523 7.647598 5.605235 3.145758 2.506745 3.278626 1.423082 3.735365 4.409774 4.187796 3.355461 2.446454 0.000000 2.457126 1.397761 5.250385 1.259650 7.297166 4.806481 3.747481 2.634339 5.169293 3.334498 1.466476 3.621933 6.199020 5.809096 3.494822 4.526689 0.000000 5.840659 8.294724 5.529880 8.200941 4.705312 4.471137 3.819140 5.046240 2.465706 5.443054 6.094050 4.503497 1.412585 2.826371 6.652070 4.984465 7.534056 0.000000 6.045377 8.236195 6.127435 7.602603 5.824960 5.358794 3.816846 4.631926 2.459857 4.596810 5.885933 4.905809 2.819558 1.409606 5.416548 4.300849 7.212395 2.443820 0.000000 5.950170 6.134753 8.184803 4.037220 9.474131 7.438193 4.980398 3.830006 5.365232 2.457467 4.625181 6.088433 6.595215 4.948455 1.411145 2.819509 4.747306 7.337752 5.896376 0.000000 6.056948 6.864385 8.106933 5.227468 8.955954 7.001120 4.514268 3.808601 4.471193 2.462413 4.973073 5.805639 5.318802 4.227442 2.826261 1.410071 5.547209 5.877685 4.904128 2.443926 0.000000 6.519843 8.886441 6.276642 8.495774 5.520064 5.394213 4.329025 5.383284 2.850260 5.513116 6.574480 5.235872 2.448185 2.452185 6.524975 5.037687 7.977982 1.412646 1.415783 7.038756 5.699149 0.000000 6.587394 7.022094 8.753746 5.048845 9.795225 7.814604 5.281557 4.330636 5.390489 2.847088 5.340982 6.526919 6.428591 4.950682 2.452119 2.447746 5.645744 7.006442 5.674160 1.414196 1.414446 6.677119 0.000000 4.105349 1.480718 6.491060 2.720333 8.738070 6.354694 5.983853 5.029585 7.453084 5.710153 3.725564 5.486331 8.356684 8.179819 5.672009 6.835240 2.425927 9.740304 9.585239 6.757525 7.753623 10.296194 7.726533 0.000000 4.289676 6.549021 1.409139 7.767075 1.253167 2.424979 4.548374 5.682259 4.800954 7.037155 5.509947 3.542848 4.745885 5.631815 7.935220 7.678151 6.635169 5.514188 6.294171 9.234915 9.018870 6.243904 9.726768 7.882493 0.000000 5.228388 7.145823 2.393793 8.502918 2.481811 3.772159 5.795953 6.779925 6.131089 8.139071 6.441858 4.751032 6.196184 6.813129 8.877985 8.921081 7.387280 6.904684 7.465632 10.202320 10.243492 7.508711 10.830181 8.338157 1.509077 0.000000 4.231805 6.657509 4.236699 6.976467 3.954709 2.850303 2.742236 4.018769 2.187086 4.829045 4.724200 2.979956 1.097886 3.443714 6.191943 4.601150 6.123942 2.172531 3.916108 7.135963 5.814800 3.437265 6.983053 8.105917 4.553584 6.057691 0.000000 4.704070 6.527117 5.462326 5.662983 6.001702 4.835104 2.738633 3.024218 2.180319 2.917242 4.234387 3.935068 3.439327 1.094783 3.482431 3.216905 5.400454 3.921126 2.174503 4.179605 3.972109 3.443012 4.399324 7.773059 6.038653 7.081649 4.351085 0.000000 4.367206 4.374679 6.613785 2.478998 8.241787 6.146906 4.047305 2.766501 4.885163 2.178066 3.067660 4.793002 6.243972 4.737030 1.092677 3.438201 3.042784 7.242993 5.988710 2.173634 3.918769 7.139525 3.440341 5.050963 7.766538 8.555905 6.668871 3.890946 0.000000 4.619880 6.010407 6.429307 5.085177 7.120060 5.143735 2.901448 2.707072 2.839997 2.181696 3.919406 4.113090 3.431791 3.232795 3.439417 1.095027 4.897314 4.232373 4.064022 3.914521 2.172618 4.509014 3.438178 7.169831 7.285783 8.627743 3.732335 3.451398 4.344630 0.000000 3.292831 5.882390 2.069778 6.736407 2.083979 1.040293 2.786054 4.127824 2.901787 5.388941 4.312134 2.063540 2.613047 4.084137 6.548794 5.735347 5.665341 3.654525 4.815892 7.757013 7.087689 4.644718 7.997872 7.347733 2.361587 3.857764 2.241037 4.716601 6.667049 5.160544 0.000000 6.549697 9.029387 6.020700 9.083192 4.872921 4.949760 4.693189 5.955958 3.453687 6.401509 6.923831 5.203244 2.174075 3.921688 7.660215 5.860860 8.360180 1.095347 3.439591 8.334411 6.726734 2.180112 7.928270 10.482899 5.847186 7.243190 2.492963 5.016453 8.266834 5.004301 4.042026 0.000000 6.875028 8.937731 6.973333 8.109995 6.684059 6.326776 4.692999 5.328312 3.448508 5.092125 6.599965 5.816431 3.915117 2.170570 5.676630 4.809280 7.844032 3.437829 1.095566 5.967616 5.163378 2.180748 5.735377 10.230005 7.108896 8.169965 5.011558 2.497526 6.235625 4.756588 5.816571 4.347590 0.000000 6.691176 6.592610 8.922297 4.364928 10.302855 8.297651 5.903978 4.709995 6.330241 3.445540 5.340380 6.939566 7.606881 5.824076 2.170912 3.914970 5.249448 8.331155 6.737874 1.095478 3.438740 7.952771 2.180214 7.031766 9.986966 10.854439 8.170223 4.952425 2.495727 5.009979 8.661145 9.349119 6.692079 0.000000 6.858461 7.766785 8.793810 6.218080 9.441265 7.589825 5.193540 4.678167 4.941391 3.451278 5.869401 6.493023 5.549616 4.705746 3.921765 2.172249 6.495917 5.921951 5.131129 3.439384 1.095545 5.734265 2.181488 8.668822 9.628207 10.922156 6.024791 4.638286 5.014222 2.496198 7.571068 6.657020 5.371778 4.348333 0.000000 7.605239 9.981586 7.205257 9.554211 6.208237 6.379507 5.424378 6.460651 3.945707 6.508791 7.666762 6.306033 3.441993 3.444187 7.464266 5.943752 9.064216 2.180471 2.182977 7.863663 6.450412 1.095451 7.407609 11.389749 7.030344 8.240732 4.341762 4.346785 8.105634 5.420121 5.563557 2.515689 2.514785 8.744338 6.361419 0.000000 7.679623 8.014875 9.834856 5.951009 10.822051 8.890675 6.351457 5.426432 6.366701 3.942914 6.419341 7.614690 7.347210 5.825325 3.444877 3.441410 6.646291 7.805420 6.386999 2.182101 2.182230 7.374894 1.095827 8.627198 10.783987 11.885651 7.930501 5.277954 4.344918 4.343687 9.041058 8.696270 6.317786 2.515208 2.516875 8.002198 0.000000 4.652915 2.131953 7.252681 2.719140 9.421711 6.919666 6.325128 5.256602 7.762807 5.734256 4.085572 5.977908 8.637413 8.494771 5.679280 6.721298 2.731250 10.012999 9.885695 6.618089 7.523964 10.580355 7.485255 1.103175 8.656747 9.229769 8.362077 8.101869 5.190787 7.069114 7.874353 10.738451 10.531873 6.889131 8.380930 11.667580 8.320982 0.000000 4.482274 2.052828 6.540341 3.786946 8.800948 6.537291 6.575784 5.793863 8.055104 6.625785 4.421459 5.871152 8.853967 8.878994 6.688266 7.727941 3.305627 10.255303 10.273498 7.818402 8.718324 10.902713 8.765792 1.098739 7.887448 8.225038 8.506280 8.542472 6.064327 7.965636 7.564170 10.933923 10.968356 8.114879 9.607865 11.997429 9.685900 1.816498 0.000000 4.584861 2.133876 6.865816 2.685910 9.149938 6.867331 6.330078 5.292043 7.766666 5.847629 4.063808 5.932799 8.798350 8.328341 5.558871 7.080951 2.707905 10.144581 9.736491 6.586904 7.908089 10.569971 7.697983 1.103355 8.235877 8.584848 8.668598 7.791046 4.777816 7.552744 7.844489 10.959228 10.284004 6.704969 8.889095 11.653056 8.555969 1.796930 1.817519 0.000000 5.929444 7.765217 3.101512 9.300965 2.843193 4.355204 6.611467 7.627228 6.940408 9.025073 7.228449 5.484376 6.840535 7.718612 9.825383 9.756086 8.136695 7.512920 8.322558 11.163910 11.106159 8.228882 11.755950 8.915247 2.141506 1.104314 6.569453 8.062438 9.521259 9.386844 4.403757 7.715488 9.070534 11.843911 11.745803 8.918314 12.820847 9.797292 8.689332 9.238032 0.000000 4.899114 6.505789 2.417440 7.939583 3.350137 3.942557 5.811077 6.591405 6.370826 7.963608 6.072473 4.704887 6.641545 7.033932 8.575798 8.888499 6.846327 7.489615 7.841699 9.931218 10.205244 8.051762 10.680511 7.594483 2.167904 1.099589 6.513147 7.150787 8.134174 8.703339 4.287257 7.934293 8.515244 10.509815 10.965888 8.857357 11.742771 8.546101 7.441069 7.771749 1.797536 0.000000 5.941849 7.920834 3.166206 9.082965 2.797987 4.462087 6.214110 7.235261 6.358548 8.502446 7.042603 5.350679 6.444338 6.839115 9.181574 9.265540 8.036773 6.976160 7.345828 10.450440 10.529083 7.409910 11.074418 9.119663 2.143195 1.103043 6.465663 7.088145 8.863362 9.008783 4.383780 7.329646 7.941639 11.068352 11.199192 8.048110 12.097617 10.024266 9.074510 9.276529 1.781512 1.804679 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H17NO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.409997"
                                 y3="1.953475"
                                 z3="-0.454778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.33541"
                                 y3="3.917646"
                                 z3="-0.467791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.230186"
                                 y3="1.662966"
                                 z3="0.251763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.110437"
                                 y3="2.578216"
                                 z3="0.247371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.90461"
                                 y3="0.07443"
                                 z3="-0.076751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.477182"
                                 y3="0.853921"
                                 z3="-0.810055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.282633"
                                 y3="-0.341165"
                                 z3="-0.288215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.057637"
                                 y3="0.201185"
                                 z3="-0.105963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.736323"
                                 y3="-1.74672"
                                 z3="-0.201869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.286698"
                                 y3="-0.613315"
                                 z3="0.062163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.933422"
                                 y3="1.600394"
                                 z3="-0.182069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.129944"
                                 y3="0.759459"
                                 z3="-0.496407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.645549"
                                 y3="-2.273865"
                                 z3="-1.161428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.309297"
                                 y3="-2.587661"
                                 z3="0.863336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.262747"
                                 y3="-0.312889"
                                 z3="1.049046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.490802"
                                 y3="-1.741638"
                                 z3="-0.780685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.905604"
                                 y3="2.695312"
                                 z3="-0.10103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.127588"
                                 y3="-3.59703"
                                 z3="-1.050656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.786039"
                                 y3="-3.910074"
                                 z3="0.967885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.406824"
                                 y3="-1.126145"
                                 z3="1.194071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.640842"
                                 y3="-2.545668"
                                 z3="-0.641957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.701001"
                                 y3="-4.419956"
                                 z3="0.015358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.602714"
                                 y3="-2.243959"
                                 z3="0.350228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.251696"
                                 y3="5.078472"
                                 z3="-0.394105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.517926"
                                 y3="1.133865"
                                 z3="0.469601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.294579"
                                 y3="2.024113"
                                 z3="1.408527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.937461"
                                 y3="-1.665995"
                                 z3="-2.02782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.388209"
                                 y3="-2.196628"
                                 z3="1.611085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.130816"
                                 y3="0.562241"
                                 z3="1.689892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.751169"
                                 y3="-1.979461"
                                 z3="-1.55235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.988103"
                                 y3="-0.049084"
                                 z3="-0.885893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.827769"
                                 y3="-3.983311"
                                 z3="-1.7992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.4490"
                                 y3="-4.542318"
                                 z3="1.796702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.149575"
                                 y3="-0.879947"
                                 z3="1.960739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.785712"
                                 y3="-3.404635"
                                 z3="-1.306343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.071979"
                                 y3="-5.44702"
                                 z3="0.102123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.495311"
                                 y3="-2.869808"
                                 z3="0.461676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.096407"
                                 y3="4.945124"
                                 z3="-1.091011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.63079"
                                 y3="5.937679"
                                 z3="-0.683008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.644891"
                                 y3="5.195633"
                                 z3="0.630133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.168309"
                                 y3="2.43716"
                                 z3="0.874207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.674242"
                                 y3="2.85069"
                                 z3="1.784092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.672823"
                                 y3="1.422088"
                                 z3="2.251854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 17 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.21769999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17NO5/c1-13(22)26-21-19-17(15-11-7-4-8-12-15)16(14-9-5-3-6-10-14)18(25-19)20(23)24-2/h3-12,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,23,22,20,21,18,19,15,16,13,14,25,10,9,8,7,11,12,17,6,5,4,2,1,3/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:43OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s7;s8;s1s8;s1s6s7;s9;s9;s10;s10;s2s4s11;s13;s14;s15;s16;s18s19;s20s21;s2;s3s5;s25;s13;s14;s15;s16;s6;s18;s19;s20;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2197064 0.1683953 0.1023355</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= 18145 NPrTT= 94125 LenC2= 15200 LenP2D= 46948.</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= 294 RedAO= T EigKep= 7.42D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 281 281 281 281 281 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.17699451747</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1200.31098718744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.866007330037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.11462365730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.803636469858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.43797461824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.323350960945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.59754823406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159573615823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62054839629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023000162229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62535538526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004806988969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62680598657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001450601310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62697558014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169593565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62699777293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022192796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62690620095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000091571981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62689464185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011559106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62690766912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013027272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62690793126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62690804132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62690806493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62690806713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62690806725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62690806735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.62690806729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000061</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">-1201.62690807</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.195951865276e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.230132734072e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.620014972086e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=953401879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      282544 IEndB=      282544 NGot=  2818572288 MDV=  1878006450</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1878006450 LenY=  1877919573</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  43365 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571560 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=953132200.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 7.57D+02 1.51D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 3.01D+02 4.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 1.41D+00 9.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 8.14D-04 1.91D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.64D-07 4.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.76D-11 2.81D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 3.02D-15 3.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 642 with 132 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 265.89 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">326.292 0.876 311.440 -23.785 7.197 159.930</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">583.123 -0.822 587.169 -100.248 22.976 320.114</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">PT4203.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 04:53:58 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-18.84613 -18.84094 -18.80374 -18.78002 -18.75705 -14.07746 -10.04603 -10.03321 -10.00827 -9.97786 -9.94717 -9.94282 -9.93765 -9.93451 -9.92475 -9.92301 -9.91864 -9.91652 -9.91574 -9.91544 -9.91497 -9.90840 -9.90805 -9.90699 -9.90565 -9.90498 -1.04553 -1.03169 -1.00372 -0.95632 -0.92669 -0.83976 -0.79732 -0.78229 -0.75604 -0.71751 -0.69518 -0.69002 -0.68454 -0.67578 -0.67446 -0.64490 -0.58937 -0.57417 -0.56316 -0.55523 -0.54910 -0.54568 -0.52303 -0.49790 -0.49279 -0.47576 -0.46430 -0.45430 -0.44772 -0.43612 -0.42835 -0.42340 -0.41766 -0.41418 -0.41316 -0.40318 -0.40013 -0.39816 -0.38649 -0.38260 -0.37970 -0.37468 -0.37332 -0.36966 -0.36438 -0.35181 -0.35058 -0.34338 -0.33361 -0.32696 -0.31651 -0.31224 -0.31130 -0.30829 -0.30119 -0.30074 -0.27573 -0.25690 -0.25300 -0.24976 -0.24123 -0.23658 -0.23364 -0.22150 -0.21213 -0.19700</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.09965 -0.06940 -0.05976 -0.05081 -0.04273 -0.03421 -0.02797 0.01967 0.03877 0.04892 0.06627 0.08302 0.08437 0.09127 0.09638 0.10224 0.10395 0.12055 0.12187 0.12479 0.12912 0.13014 0.13374 0.13860 0.14006 0.14421 0.14583 0.15134 0.15694 0.16238 0.16947 0.17312 0.17606 0.18274 0.18575 0.19681 0.20393 0.20563 0.20846 0.21810 0.22461 0.23102 0.23754 0.23869 0.24194 0.24670 0.24783 0.25094 0.25572 0.26015 0.26700 0.27407 0.28005 0.28811 0.29199 0.29810 0.30234 0.30332 0.30970 0.31753 0.32124 0.32838 0.33383 0.33898 0.34820 0.35050 0.35350 0.35745 0.36180 0.36614 0.37143 0.37410 0.37651 0.38137 0.38787 0.39018 0.39598 0.40183 0.40826 0.41233 0.41969 0.42096 0.42676 0.43655 0.44358 0.44562 0.45623 0.46195 0.46508 0.46868 0.47429 0.48524 0.49548 0.50014 0.50671 0.52243 0.52845 0.53513 0.54253 0.56287 0.57132 0.57562 0.58624 0.59595 0.61208 0.61835 0.62526 0.62975 0.63726 0.64696 0.64954 0.65292 0.66479 0.67318 0.68273 0.69121 0.69742 0.71338 0.72954 0.74248 0.74924 0.75968 0.76486 0.79625 0.79908 0.82184 0.83138 0.84449 0.84602 0.85084 0.87090 0.88234 0.90333 0.90483 0.90958 0.92431 0.93135 0.94371 0.95332 0.95820 0.96102 0.97653 0.99832 1.00794 1.02739 1.04713 1.05278 1.05698 1.05854 1.08006 1.09786 1.10733 1.11692 1.12190 1.12770 1.13484 1.14338 1.17209 1.18449 1.19826 1.21042 1.21321 1.24379 1.26878 1.29148 1.33505 1.34851 1.37397 1.47031 1.50143 1.50919 1.62309 1.65431 1.67678 1.74269 1.78606 22.25828 22.33651 22.41451 22.44467 22.48936 22.50968 22.54554 22.55544 22.56787 22.58246 22.59318 22.60675 22.64464 22.66916 22.67215 22.68793 22.70287 22.76985 22.77968 22.78136 31.48345 41.45621 41.49442 41.50905 41.51147 41.56227</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.183520 -0.253076 -0.204533 -0.246412 -0.259690 -0.290887 0.053905 0.129354 0.317540 0.311450 0.041058 0.128415 -0.436382 -0.381666 -0.368375 -0.386800 0.157530 -0.234224 -0.226858 -0.245106 -0.235939 -0.243032 -0.243754 -0.498478 0.290604 -0.741122 0.247995 0.256682 0.262601 0.252722 0.358116 0.232412 0.231245 0.228970 0.228485 0.232914 0.229256 0.241998 0.237349 0.239064 0.255933 0.260901 0.253355</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.183520 -0.253076 -0.204533 -0.246412 -0.259690 0.067230 0.053905 0.129354 0.317540 0.311450 0.041058 0.128415 -0.188387 -0.124984 -0.105774 -0.134078 0.157530 -0.001813 0.004387 -0.016136 -0.007455 -0.010118 -0.014498 0.219934 0.290604 0.029067</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.42039290e-01 -3.57038316e-01 6.42667355e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.26291571e+02 8.76038214e-01 3.11439962e+02 -2.37852404e+01 7.19714786e+00 1.59929953e+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">-9.5881 -4.8521 -0.0009 0.0002 0.0005 5.0224 15.0421 24.6682 27.1641</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">14.1144 24.5793 27.1154 32.8402 43.8599 49.1320 51.7416 54.2032 69.6832 87.7748 92.1417 108.3272 125.6253 137.0704 179.1740 194.2700 203.8368 227.5708 248.0651 252.6856 257.5044 290.9404 322.4946 358.7369 386.0318 403.3299 407.3463 438.4232 448.0471 465.5975 500.9211 520.1005 551.5011 573.2111 611.3123 614.8233 627.0389 649.3116 661.0281 670.1085 686.2873 698.3580 705.6732 706.9946 724.5817 729.2911 767.8531 775.6414 808.4629 845.0011 848.1115 855.8110 902.7367 915.1284 924.4225 925.5832 965.7503 974.5237 977.3194 987.9186 989.7112 990.6576 995.5178 997.3348 998.6655 1029.5289 1033.5281 1040.8072 1073.7345 1082.5399 1089.2467 1112.0062 1142.2458 1153.6876 1174.0322 1175.0166 1177.5500 1192.5207 1197.6137 1203.4661 1266.2404 1311.9413 1317.0909 1331.8310 1351.3297 1372.0741 1372.8943 1387.5265 1406.4804 1421.9112 1433.0642 1439.6897 1451.3164 1454.4422 1455.0186 1461.9405 1478.4404 1486.0837 1541.5436 1558.5964 1581.9689 1584.0239 1603.4760 1613.2801 1614.3365 1647.2843 3002.0236 3008.8567 3099.6374 3102.0004 3112.5895 3125.9695 3130.8957 3136.8563 3138.3678 3143.4125 3149.8208 3149.8574 3155.7410 3162.7532 3168.7152 3181.3070 3307.4541</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">1.9509 2.3257 4.5794 5.1392 3.5538 3.9514 5.0497 5.0337 4.0384 4.0997 1.2712 3.4442 4.1152 5.3306 5.7861 5.2821 7.6034 4.8699 6.1803 5.4615 5.7723 4.5467 5.5560 4.6660 5.7720 2.8266 2.8694 5.8224 5.8459 8.9436 4.2077 4.1662 4.2701 4.2188 6.6323 6.3875 6.6175 5.8324 5.8708 3.6676 5.9797 1.8311 5.5218 2.0641 5.3335 4.6461 2.2675 2.2685 5.4160 3.5858 1.2505 1.3379 4.3979 2.8491 1.4639 1.4952 7.6842 1.4122 1.4669 4.2549 3.1778 4.1758 1.5053 2.4735 1.5162 2.2550 2.0533 1.5777 4.1944 1.7258 1.8948 1.2626 1.7757 2.8741 1.0575 1.0769 3.2523 1.1241 1.1351 4.6931 5.7850 1.4309 1.9053 1.9137 1.4704 5.8743 5.8314 1.2201 3.5209 1.2677 2.2473 2.4170 1.0503 1.0655 1.0474 1.0569 2.5520 2.6866 7.6493 8.0980 5.9253 6.4222 10.0403 6.0659 6.2787 8.6079 1.0298 1.0363 1.0974 1.1043 1.0889 1.0849 1.0860 1.0888 1.1013 1.0913 1.0941 1.1043 1.0959 1.0990 1.1014 1.0966 1.0768</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0002 0.0008 0.0020 0.0033 0.0040 0.0056 0.0080 0.0087 0.0116 0.0186 0.0064 0.0238 0.0383 0.0590 0.1094 0.1175 0.1861 0.1486 0.2241 0.2055 0.2255 0.2268 0.3405 0.3538 0.5068 0.2709 0.2805 0.6594 0.6914 1.1423 0.6221 0.6640 0.7652 0.8167 1.4603 1.4226 1.5330 1.4488 1.5114 0.9703 1.6594 0.5262 1.6201 0.6079 1.6498 1.4559 0.7877 0.8041 2.0857 1.5085 0.5300 0.5773 2.1116 1.4058 0.7371 0.7547 4.2226 0.7902 0.8255 2.4467 1.8339 2.4146 0.8790 1.4496 0.8910 1.4082 1.2923 1.0070 2.8492 1.1916 1.3245 0.9199 1.3650 2.2539 0.8588 0.8760 2.6570 0.9419 0.9592 4.0048 5.4649 1.4510 1.9474 2.0000 1.5820 6.5157 6.4758 1.3840 4.1037 1.5102 2.7192 2.9516 1.3034 1.3280 1.3064 1.3309 3.2865 3.4957 10.7098 11.5904 8.7369 9.4941 15.2097 9.3018 9.6406 13.7621 5.4681 5.5278 6.2118 6.2608 6.2156 6.2461 6.2719 6.3123 6.3908 6.3533 6.3958 6.4553 6.4301 6.4773 6.5157 6.5388 6.9403</array>
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               <property>
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                  <bond atomRefs2="a16 a30" order="S"/>
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                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
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                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
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                  <bond atomRefs2="a22 a36" order="S"/>
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                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
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                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H17NO5/c1-13(22)26-21-19-17(15-11-7-4-8-12-15)16(14-9-5-3-6-10-14)18(25-19)20(23)24-2/h3-12,21H,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
