<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294347</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.2921"
                        y3="1.50275"
                        z3="-2.1269"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.60563"
                        y3="2.74467"
                        z3="-0.12853"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.94497"
                        y3="-0.1500"
                        z3="-1.48221"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.83426"
                        y3="1.1537"
                        z3="0.29061"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.23574"
                        y3="-1.1210"
                        z3="2.17983"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.33992"
                        y3="-3.80997"
                        z3="-1.44124"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.46862"
                        y3="-1.9451"
                        z3="0.1777"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.00659"
                        y3="-1.61997"
                        z3="-0.14191"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.31856"
                        y3="-0.68903"
                        z3="0.11899"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.73476"
                        y3="-1.07768"
                        z3="1.07295"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.88854"
                        y3="-0.27508"
                        z3="-1.11378"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0886"
                        y3="-0.48582"
                        z3="0.85877"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.63124"
                        y3="0.88149"
                        z3="-1.07601"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.49678"
                        y3="0.0481"
                        z3="1.29054"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.81811"
                        y3="1.6300"
                        z3="0.12596"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.26086"
                        y3="1.23734"
                        z3="1.32139"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.0430"
                        y3="-0.10375"
                        z3="-0.42582"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.80663"
                        y3="-0.69688"
                        z3="-0.34908"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.58423"
                        y3="0.68243"
                        z3="0.64086"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.62479"
                        y3="0.27691"
                        z3="1.90154"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.8953"
                        y3="0.88846"
                        z3="1.81523"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.93499"
                        y3="2.69052"
                        z3="-1.55605"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.9594"
                        y3="-2.98051"
                        z3="-0.73367"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.10262"
                        y3="0.64234"
                        z3="-1.06136"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.51645"
                        y3="-2.36876"
                        z3="1.23082"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.05978"
                        y3="-0.89326"
                        z3="-0.98118"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.53368"
                        y3="-2.53094"
                        z3="-0.50072"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.75439"
                        y3="-0.84085"
                        z3="-2.03243"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.02315"
                        y3="-0.28879"
                        z3="2.21937"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.3955"
                        y3="1.80186"
                        z3="2.23991"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.41368"
                        y3="-1.29519"
                        z3="-1.16665"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.04053"
                        y3="0.40257"
                        z3="2.82156"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.29942"
                        y3="1.48174"
                        z3="2.63159"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.02174"
                        y3="2.56227"
                        z3="-1.64704"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.49616"
                        y3="3.57442"
                        z3="-2.03694"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.18666"
                        y3="1.50566"
                        z3="-1.73492"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.96958"
                        y3="-0.02895"
                        z3="-0.99897"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
               </bondArray>
               <formula concise="C18H13NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.1962999999998</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/C18H13NO5/c19-8-13(11-1-3-15-17(6-11)23-9-21-15)5-14(20)12-2-4-16-18(7-12)24-10-22-16/h1-4,6-7,13H,5,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,16,21,8,11,18,23,22,24,9,12,7,10,15,19,13,17,6,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OOOOO1N1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s9;s10;s1s11;s9;s2s13;s14s15;s3;s12s17;s4s17;s12;s19s20;s1s2;s6s7;s3s4;s7;s8;s8;s11;s14;s16;s18;s20;s21;s22;s22;s24;s24;/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-19700.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=000294347.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000294347</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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="37">0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 16 17 17 18 19 20 20 21 22 22 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">13 22 15 22 17 24 19 24 10 23 8 9 23 25 10 26 27 11 14 12 13 28 18 20 15 16 29 16 30 18 19 31 21 21 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.3882 1.4663 1.3883 1.466 1.3898 1.4646 1.3811 1.4701 1.2149 1.1548 1.5441 1.5177 1.4641 1.1362 1.5166 1.1115 1.112 1.4198 1.3956 1.493 1.375 1.0872 1.4209 1.3988 1.4282 1.4139 1.0957 1.3761 1.0865 1.3734 1.4314 1.0866 1.377 1.4127 1.0971 1.0871 1.0981 1.0978 1.0982 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">13 15 17 19 8 8 8 9 9 23 7 7 7 10 10 26 7 7 11 5 5 8 9 9 13 10 10 18 1 1 11 9 9 16 2 2 13 14 14 15 3 3 18 12 12 17 4 4 17 12 12 21 19 19 20 1 1 1 2 2 34 3 3 3 4 4 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 3 4 7 7 7 7 7 7 8 8 8 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 22 22 22 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">22 22 24 24 9 23 25 23 25 25 10 26 27 26 27 27 11 14 14 8 12 12 13 28 28 18 20 20 11 15 15 16 29 29 13 16 16 15 30 30 18 19 19 17 31 31 17 21 21 21 32 32 20 33 33 2 34 35 34 35 35 4 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">106.0532 106.0378 106.0543 106.2452 110.6563 109.8971 108.0959 111.93 108.7162 107.408 111.6048 109.859 110.3142 110.3708 108.8947 105.623 119.9786 118.4349 121.5745 121.32 121.1502 117.5298 115.9895 122.1666 121.842 121.4184 117.1816 121.3982 127.7899 109.8928 122.3169 122.1136 119.6052 118.2761 109.9212 128.1718 121.9067 116.0959 121.496 122.4081 127.7561 109.8352 122.4087 115.9917 122.5889 121.4182 109.918 128.1747 121.9071 122.3611 118.9129 118.7256 115.9311 122.4199 121.6488 108.09 107.8819 107.8441 107.8993 107.879 116.9601 107.9472 108.031 108.0362 107.7313 107.7254 117.0609</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.8764</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7582</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">22 22 13 13 13 22 22 15 15 15 24 24 17 17 17 24 24 19 19 19 9 9 9 23 23 23 25 25 25 8 8 23 23 25 25 7 7 26 26 27 27 7 7 14 14 7 7 11 11 5 5 8 8 9 9 28 28 10 10 20 20 10 10 18 18 1 1 11 11 9 9 29 29 2 2 13 13 3 3 19 19 3 3 18 18 4 4 17 17 12 12 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">13 13 22 22 22 15 15 22 22 22 17 17 24 24 24 19 19 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 18 18 18 18 20 20 20 20 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">11 15 2 34 35 13 16 1 34 35 18 19 4 36 37 17 21 3 36 37 10 26 27 10 26 27 10 26 27 11 14 11 14 11 14 5 12 5 12 5 12 13 28 13 28 16 29 16 29 18 20 18 20 1 15 1 15 17 31 17 31 21 32 21 32 2 16 2 16 15 30 15 30 14 30 14 30 12 31 12 31 4 21 4 21 20 33 20 33 19 33 19 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">179.6578 -0.5477 0.726 -115.7059 117.1141 0.2995 -179.8923 -0.6308 115.7897 -116.9963 179.9636 -0.0443 -0.006 -116.2441 116.2277 -0.0825 179.7822 0.0549 116.4882 -116.3814 81.6762 -41.083 -157.1252 -154.2043 83.0365 -33.0057 -37.2683 -160.0276 83.9302 87.6071 -91.1546 -35.3401 145.8982 -153.8245 27.4138 10.9065 -169.0067 133.3727 -46.5405 -111.1136 68.9731 -179.3195 1.1654 -0.5976 179.8872 179.3126 0.1444 0.5717 -178.5966 165.4928 -14.0315 -14.5938 165.8819 -179.9786 0.2501 -0.4617 179.7669 -179.833 -0.2299 -0.3288 179.2743 -179.9054 0.3273 0.5702 -179.1971 0.1614 -179.6609 179.9693 0.147 -0.1539 179.816 179.0249 -1.0051 -179.9852 0.0452 -0.1977 179.8327 179.9481 0.34 -0.0431 -179.6512 0.0825 -179.7922 -179.9249 0.2004 -179.831 -0.0151 0.0192 179.835 -0.3953 179.7873 179.3724 -0.445</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">212</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 14535 NPrTT= 76009 LenC2= 11862 LenP2D= 37666.</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= 266 RedAO= T EigKep= 4.41D-04 NBF= 266</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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 28 out of a maximum of 212</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="105">0.00083 0.00142 0.00497 0.00552 0.00660 0.00710 0.01461 0.01629 0.01795 0.01808 0.01872 0.01939 0.02002 0.02008 0.02012 0.02028 0.02042 0.02068 0.02128 0.02148 0.02183 0.02197 0.02223 0.02250 0.03324 0.04053 0.05235 0.05328 0.05801 0.07214 0.07367 0.08004 0.08231 0.09053 0.09660 0.09784 0.10011 0.11360 0.11529 0.11773 0.11780 0.12416 0.15394 0.15953 0.15996 0.15999 0.16018 0.16023 0.18433 0.21626 0.22458 0.22617 0.22811 0.23235 0.23568 0.23701 0.24474 0.24525 0.24581 0.24889 0.24973 0.26126 0.26360 0.27803 0.28591 0.28806 0.29968 0.31010 0.31838 0.32219 0.32476 0.32933 0.33516 0.33687 0.33860 0.33906 0.33959 0.34025 0.34196 0.34468 0.35092 0.35146 0.35192 0.35221 0.35432 0.35917 0.37061 0.37936 0.39541 0.40129 0.40653 0.41700 0.42221 0.42607 0.44399 0.44998 0.45083 0.46312 0.47311 0.48252 0.48430 0.49382 0.51525 0.87681 1.19979</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.44565814D-09.</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">0.00213710 0.00000622 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000641 0.00000400 0.00000400</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="202">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="202">2.67989 2.81077 2.67953 2.81204 2.67592 2.80868 2.65874 2.82228 2.39830 2.25532 2.95438 2.90747 2.78979 2.09369 2.90605 2.08728 2.09629 2.69634 2.67630 2.82227 2.63471 2.06754 2.70793 2.69067 2.66781 2.68760 2.06775 2.63757 2.06471 2.62925 2.67248 2.06397 2.64544 2.67234 2.06767 2.06436 2.09005 2.08068 2.08357 2.08455 1.83568 1.83458 1.84588 1.84600 1.95754 1.91172 1.86139 1.95287 1.88994 1.88663 1.95272 1.91361 1.91997 1.93465 1.87685 1.86364 2.09801 2.08076 2.10382 2.09716 2.11368 2.07187 2.04325 2.12478 2.11488 2.12725 2.05764 2.09826 2.22379 1.92613 2.13310 2.12253 2.07734 2.08322 1.92772 2.23264 2.12264 2.04103 2.12114 2.12101 2.22496 1.92557 2.13265 2.04275 2.13759 2.10283 1.93138 2.22469 2.12711 2.12927 2.05189 2.10202 2.03632 2.11835 2.12851 1.87736 1.90277 1.90228 1.90245 1.90247 1.97412 1.87568 1.90620 1.90673 1.89827 1.89799 1.97634 3.14752 3.15216 3.03773 -0.12312 0.19590 -1.86461 2.25617 0.12278 -3.03889 -0.19569 1.86503 -2.25584 -3.13248 0.01281 -0.02096 -2.07741 2.03546 -0.01397 3.12889 0.02144 2.08304 -2.04063 1.41717 -0.73665 -2.78110 -2.68671 1.44265 -0.60179 -0.64904 -2.80286 1.43588 1.46804 -1.63640 -0.68838 2.49036 -2.76591 0.41284 0.24352 -2.93067 2.38542 -0.78878 -1.86660 1.24239 -3.10475 0.06208 -0.00080 -3.11716 3.10233 -0.02422 -0.00198 -3.12854 3.07715 -0.05500 -0.03152 3.11952 3.12171 0.00146 -0.04497 3.11797 -3.13042 0.00415 0.00152 3.13609 3.13532 -0.00494 0.00301 -3.13725 0.00016 -3.12283 3.12367 0.00067 0.00400 -3.13955 3.13051 -0.01305 -3.12286 0.02069 -0.00336 3.14020 3.14120 0.00648 -0.00449 -3.13921 0.00079 3.14121 -3.13733 0.00308 -3.14150 -0.00096 0.00148 -3.14116 -0.00444 3.13821 3.13578 -0.00475</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000016 0.000003 0.018322 0.002137</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.566108e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 16 17 17 18 19 20 20 21 22 22 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">13 22 15 22 17 24 19 24 10 23 8 9 23 25 10 26 27 11 14 12 13 28 18 20 15 16 29 16 30 18 19 31 21 21 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4181 1.4874 1.4179 1.4881 1.416 1.4863 1.4069 1.4935 1.2691 1.1935 1.5634 1.5386 1.4763 1.1079 1.5378 1.1045 1.1093 1.4268 1.4162 1.4935 1.3942 1.0941 1.433 1.4238 1.4117 1.4222 1.0942 1.3957 1.0926 1.3913 1.4142 1.0922 1.3999 1.4141 1.0942 1.0924 1.106 1.101 1.1026 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">13 15 17 19 8 8 8 9 9 23 7 7 7 10 10 26 7 7 11 5 5 8 9 9 13 10 10 18 1 1 11 9 9 16 2 2 13 14 14 15 3 3 18 12 12 17 4 4 17 12 12 21 19 19 20 1 1 1 2 2 34 3 3 3 4 4 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 3 4 7 7 7 7 7 7 8 8 8 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 22 22 22 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">22 22 24 24 9 23 25 23 25 25 10 26 27 26 27 27 11 14 14 8 12 12 13 28 28 18 20 20 11 15 15 16 29 29 13 16 16 15 30 30 18 19 19 17 31 31 17 21 21 21 32 32 20 33 33 2 34 35 34 35 35 4 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">105.1765 105.1138 105.761 105.7678 112.1589 109.5335 106.6498 111.891 108.2857 108.0957 111.8824 109.6416 110.006 110.8472 107.5354 106.7786 120.2069 119.2185 120.54 120.1584 121.105 118.7095 117.0693 121.741 121.1735 121.8825 117.8941 120.2212 127.414 110.3593 122.2173 121.6117 119.0229 119.3599 110.4503 127.9211 121.6186 116.9426 121.5327 121.5247 127.4807 110.3271 122.1918 117.0408 122.4746 120.4833 110.6599 127.4655 121.8745 121.9982 117.5649 120.4368 116.6726 121.3725 121.9548 107.5648 109.0204 108.9925 109.0022 109.0038 113.1087 107.4685 109.2172 109.2474 108.7628 108.7469 113.2359</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3396</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">22 22 13 13 13 22 22 15 15 15 24 24 17 17 17 24 24 19 19 19 9 9 9 23 23 23 25 25 25 8 8 23 23 25 25 7 7 26 26 27 27 7 7 14 14 7 7 11 11 5 5 8 8 9 9 28 28 10 10 20 20 10 10 18 18 1 1 11 11 9 9 29 29 2 2 13 13 3 3 19 19 3 3 18 18 4 4 17 17 12 12 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">13 13 22 22 22 15 15 22 22 22 17 17 24 24 24 19 19 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 18 18 18 18 20 20 20 20 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">11 15 2 34 35 13 16 1 34 35 18 19 4 36 37 17 21 3 36 37 10 26 27 10 26 27 10 26 27 11 14 11 14 11 14 5 12 5 12 5 12 13 28 13 28 16 29 16 29 18 20 18 20 1 15 1 15 17 31 17 31 21 32 21 32 2 16 2 16 15 30 15 30 14 30 14 30 12 31 12 31 4 21 4 21 20 33 20 33 19 33 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">174.0493 -7.0545 11.2241 -106.8343 129.2693 7.0347 -174.1154 -11.212 106.8582 -129.2499 -179.478 0.7339 -1.2007 -119.027 116.6231 -0.8001 179.2722 1.2284 119.3493 -116.9196 81.1977 -42.207 -159.3451 -153.9373 82.658 -34.4801 -37.1875 -160.5921 82.2697 84.1124 -93.759 -39.4413 142.6873 -158.4748 23.6538 13.9529 -167.9153 136.6746 -45.1936 -106.9483 71.1835 -177.8888 3.557 -0.0458 -178.6 177.7505 -1.3878 -0.1136 -179.252 176.3077 -3.1512 -1.8057 178.7354 178.8607 0.0839 -2.5764 178.6468 -179.3596 0.238 0.0869 179.6845 179.6407 -0.283 0.1725 -179.7512 0.0094 -178.9251 178.9732 0.0386 0.2293 -179.8831 179.3648 -0.7476 -178.9268 1.1856 -0.1923 179.9201 179.9773 0.3712 -0.2575 -179.8636 0.0455 179.9779 -179.7558 0.1766 180.0052 -0.0551 0.0849 -179.9754 -0.2543 179.8063 179.6672</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.2921"
                                 y3="1.50275"
                                 z3="-2.126901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.605627"
                                 y3="2.744672"
                                 z3="-0.128529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.944966"
                                 y3="-0.149997"
                                 z3="-1.482212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.834261"
                                 y3="1.153701"
                                 z3="0.290606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.235738"
                                 y3="-1.120996"
                                 z3="2.179829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.339923"
                                 y3="-3.809972"
                                 z3="-1.441244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.468618"
                                 y3="-1.945102"
                                 z3="0.177703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.006591"
                                 y3="-1.619972"
                                 z3="-0.141906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.318562"
                                 y3="-0.689032"
                                 z3="0.118986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.734764"
                                 y3="-1.077678"
                                 z3="1.072946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.888537"
                                 y3="-0.27508"
                                 z3="-1.113781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.088601"
                                 y3="-0.485821"
                                 z3="0.85877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.631237"
                                 y3="0.881494"
                                 z3="-1.076005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.496779"
                                 y3="0.048101"
                                 z3="1.290535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.818108"
                                 y3="1.629995"
                                 z3="0.125956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.260856"
                                 y3="1.237338"
                                 z3="1.321388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.043002"
                                 y3="-0.103746"
                                 z3="-0.425815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.806626"
                                 y3="-0.696878"
                                 z3="-0.349083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.584232"
                                 y3="0.682429"
                                 z3="0.640859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.624792"
                                 y3="0.276907"
                                 z3="1.901539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.8953"
                                 y3="0.888464"
                                 z3="1.815225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.934987"
                                 y3="2.690523"
                                 z3="-1.556054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.959395"
                                 y3="-2.980506"
                                 z3="-0.733665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.102618"
                                 y3="0.642338"
                                 z3="-1.061363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.51645"
                                 y3="-2.368759"
                                 z3="1.230824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.059783"
                                 y3="-0.89326"
                                 z3="-0.981182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.533675"
                                 y3="-2.530942"
                                 z3="-0.500723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.754389"
                                 y3="-0.840852"
                                 z3="-2.032426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.023146"
                                 y3="-0.288794"
                                 z3="2.219369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.395503"
                                 y3="1.801856"
                                 z3="2.239913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.413677"
                                 y3="-1.29519"
                                 z3="-1.166648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.040533"
                                 y3="0.40257"
                                 z3="2.821562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.299417"
                                 y3="1.48174"
                                 z3="2.631593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.02174"
                                 y3="2.56227"
                                 z3="-1.647042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.496161"
                                 y3="3.574417"
                                 z3="-2.036941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.18666"
                                 y3="1.505656"
                                 z3="-1.734918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.969582"
                                 y3="-0.028948"
                                 z3="-0.998966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H13NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1962999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H13NO5/c19-8-13(11-1-3-15-17(6-11)23-9-21-15)5-14(20)12-2-4-16-18(7-12)24-10-22-16/h1-4,6-7,13H,5,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,16,21,8,11,18,23,22,24,9,12,7,10,15,19,13,17,6,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OOOOO1N1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s9;s10;s1s11;s9;s2s13;s14s15;s3;s12s17;s4s17;s12;s19s20;s1s2;s6s7;s3s4;s7;s8;s8;s11;s14;s16;s18;s20;s21;s22;s22;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.373639 0.000000 9.405880 10.071017 0.000000 10.416783 10.568733 2.373470 0.000000 6.777410 6.611408 6.044023 6.331419 0.000000 5.701415 7.058328 8.152711 9.718778 5.193919 0.000000 5.017064 5.650538 6.863802 7.933938 2.755447 2.618760 0.000000 5.671891 6.350028 5.323983 6.468544 2.385778 3.462731 1.544053 0.000000 3.707124 4.133068 7.457428 8.360242 3.310304 3.489275 1.517750 2.518144 0.000000 6.493612 6.676352 5.011509 5.621030 1.214946 4.820818 2.531556 1.516636 3.222404 0.000000 2.481347 3.610820 7.843160 8.949912 4.617850 3.592168 2.544224 3.336921 1.419839 4.307464 0.000000 7.319972 7.498235 3.708341 4.128052 2.362572 5.995988 3.904761 2.573406 4.473439 1.492997 5.357917 0.000000 1.388194 2.306204 8.647557 9.567517 5.437271 4.879625 3.773374 4.512612 2.370163 5.245790 1.375025 6.191078 0.000000 4.125294 3.705736 7.943987 8.463358 3.102302 4.729899 2.503671 3.331849 1.395584 3.428935 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3960226 0.1068583 0.0995640</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="266">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="266">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  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="266">1.13235 0.85930 0.95068 0.89819 1.20947 1.07564 1.14777 0.36273 0.24951 0.36553 1.13234 0.85931 0.95059 0.89784 1.22866 1.16283 1.04165 0.38660 0.35737 0.22931 1.13235 0.85930 0.95116 0.89874 1.02105 1.24854 1.16225 0.20146 0.40177 0.37007 1.13235 0.85929 0.95231 0.89696 1.10172 1.26522 1.06429 0.29506 0.42541 0.24219 1.13243 0.85922 0.96977 0.85525 1.24497 1.03681 1.12834 0.37849 0.36698 0.22937 1.16034 0.82967 0.94517 0.72982 0.85670 0.96338 0.93211 0.20156 0.17558 0.18684 1.17422 0.81400 0.72004 0.66790 0.87731 0.86932 0.92298 0.01368 0.04711 0.13533 1.17424 0.81401 0.72330 0.70028 0.85348 0.92684 0.91003 0.08597 0.23164 0.16674 1.17433 0.81394 0.75024 0.38407 0.83299 0.85558 0.91711 0.09796 -0.04759 -0.30515 1.17454 0.81371 0.79182 0.31893 0.89036 0.72874 0.88119 0.04724 0.15033 0.06261 1.17425 0.81401 0.74211 0.55733 0.83925 0.88689 0.93872 0.20469 0.14214 0.21236 1.17430 0.81386 0.75102 0.45153 0.88687 0.84381 0.89929 -0.04127 0.09794 -0.24210 1.17435 0.81390 0.77343 0.29729 0.85725 0.92190 0.80118 0.12493 0.02151 0.02248 1.17433 0.81404 0.74836 0.56258 0.82611 0.87296 0.93409 0.18953 0.13809 0.16794 1.17435 0.81392 0.77395 0.30929 0.82868 0.78185 0.96831 0.12625 0.07046 -0.00335 1.17429 0.81412 0.74593 0.53149 0.83410 0.89529 0.92353 0.17788 0.13701 0.11643 1.17434 0.81385 0.77183 0.31095 0.89880 0.88744 0.79378 -0.01164 0.13501 0.04872 1.17426 0.81400 0.74351 0.56681 0.89195 0.84665 0.92168 0.09742 0.22334 0.17724 1.17438 0.81389 0.77843 0.29808 0.77402 0.84223 0.95535 0.02458 0.15743 0.01013 1.17436 0.81402 0.75148 0.56484 0.89161 0.80402 0.92224 0.12598 0.16280 0.15940 1.17429 0.81411 0.74617 0.53861 0.89790 0.85024 0.90533 0.07087 0.21384 0.12443 1.17458 0.81395 0.77933 0.60984 0.96570 0.84094 0.70571 0.16606 0.10265 0.06026 1.17458 0.81355 0.77914 0.34905 0.81080 0.88245 0.85398 0.22366 0.18940 0.18715 1.17459 0.81395 0.77990 0.61368 0.84641 0.91178 0.75304 0.08197 0.16659 0.07792 0.48992 0.22129 0.50550 0.22546 0.50487 0.23069 0.51167 0.21048 0.51117 0.21408 0.51363 0.22818 0.51456 0.21210 0.50875 0.21529 0.51228 0.22423 0.51670 0.24252 0.51703 0.24396 0.51577 0.23830 0.51573 0.23791</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.3122 4.2309 -0.3475</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0511</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.3405 -148.4964 -139.4905</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.0005 -5.9653 -9.1703</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.4353 -13.7206 -4.7147 -13.0005 -5.9653 -9.1703</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">115.9845 88.9631 20.7396 28.2629 79.0385 -55.7097 13.5385 42.8089 13.2647 37.8764</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9148.6242 -2495.6419 -1384.5558 -16.2203 -594.5920 -26.7988 -231.0938 -418.3014 31.3536 -2152.7073 -1916.3707 -606.9946 -251.5053 -147.0730 58.1782</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.203185"
                                 y3="1.542697"
                                 z3="-2.25566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.594839"
                                 y3="2.846781"
                                 z3="-0.278645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.843695"
                                 y3="0.127268"
                                 z3="-1.611781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.946371"
                                 y3="1.084546"
                                 z3="0.296081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.24158"
                                 y3="-1.120247"
                                 z3="2.289787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.400531"
                                 y3="-3.909386"
                                 z3="-1.312593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.497416"
                                 y3="-1.952176"
                                 z3="0.262545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.004385"
                                 y3="-1.673853"
                                 z3="-0.071108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.359648"
                                 y3="-0.682027"
                                 z3="0.160236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.758489"
                                 y3="-1.081962"
                                 z3="1.131332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.877291"
                                 y3="-0.265549"
                                 z3="-1.102489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.118538"
                                 y3="-0.505207"
                                 z3="0.912002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.61232"
                                 y3="0.918926"
                                 z3="-1.127434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.593764"
                                 y3="0.090212"
                                 z3="1.324093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.842825"
                                 y3="1.686292"
                                 z3="0.034906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.343287"
                                 y3="1.298055"
                                 z3="1.279021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.023774"
                                 y3="0.029402"
                                 z3="-0.461432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.75007"
                                 y3="-0.523668"
                                 z3="-0.374169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.678388"
                                 y3="0.593831"
                                 z3="0.657901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.789714"
                                 y3="0.062869"
                                 z3="2.031882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.082464"
                                 y3="0.625893"
                                 z3="1.924228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.983232"
                                 y3="2.68356"
                                 z3="-1.705831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.004037"
                                 y3="-3.032822"
                                 z3="-0.606347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.097681"
                                 y3="0.784243"
                                 z3="-1.159056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.528706"
                                 y3="-2.310079"
                                 z3="1.31061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.072204"
                                 y3="-1.003488"
                                 z3="-0.946338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.512328"
                                 y3="-2.619267"
                                 z3="-0.351739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.727545"
                                 y3="-0.858357"
                                 z3="-2.009789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.174741"
                                 y3="-0.245891"
                                 z3="2.277371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.521527"
                                 y3="1.893801"
                                 z3="2.177401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.27137"
                                 y3="-0.954265"
                                 z3="-1.256406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.26904"
                                 y3="0.050167"
                                 z3="2.994135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.595492"
                                 y3="1.064343"
                                 z3="2.783255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.061305"
                                 y3="2.442673"
                                 z3="-1.760378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.716497"
                                 y3="3.598694"
                                 z3="-2.256907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.227933"
                                 y3="1.73309"
                                 z3="-1.705321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.941875"
                                 y3="0.0866"
                                 z3="-1.291163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H13NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1962999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H13NO5/c19-8-13(11-1-3-15-17(6-11)23-9-21-15)5-14(20)12-2-4-16-18(7-12)24-10-22-16/h1-4,6-7,13H,5,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,16,21,8,11,18,23,22,24,9,12,7,10,15,19,13,17,6,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OOOOO1N1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s9;s10;s1s11;s9;s2s13;s14s15;s3;s12s17;s4s17;s12;s19s20;s1s2;s6s7;s3s4;s7;s8;s8;s11;s14;s16;s18;s20;s21;s22;s22;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.400544 0.000000 9.179546 9.912564 0.000000 10.475437 10.702939 2.402543 0.000000 6.892626 6.762034 6.161005 6.432777 0.000000 5.819291 7.178428 8.298367 9.858903 5.266611 0.000000 5.086912 5.737325 6.931585 8.039451 2.797485 2.669709 0.000000 5.729059 6.452292 5.388565 6.561310 2.436507 3.510344 1.563392 0.000000 3.766242 4.200140 7.462115 8.492890 3.390193 3.547781 1.538568 2.574081 0.000000 6.555819 6.788312 5.067131 5.683795 1.269125 4.893517 2.569275 1.537813 3.290251 0.000000 2.521418 3.649011 7.747729 9.035252 4.686726 3.680896 2.571397 3.369144 1.426844 4.344581 0.000000 7.361534 7.597559 3.767756 4.190344 2.408223 6.079412 3.948498 2.608041 4.544290 1.493481 5.392024 0.000000 1.418135 2.324309 8.506791 9.665526 5.539690 4.981497 3.827281 4.573716 2.406310 5.311266 1.394227 6.247414 0.000000 4.185042 3.764538 7.996031 8.659065 3.230627 4.794396 2.549551 3.436406 1.416236 3.556508 2.468857 4.767613 2.781044 0.000000 2.323180 1.417947 8.977626 9.811150 5.444586 5.933597 4.334883 5.109093 2.797222 5.480645 2.456746 6.411693 1.411742 2.402005 0.000000 3.645990 2.528094 8.760945 9.343956 4.440845 5.892596 3.873559 4.675681 2.477891 4.744561 2.886797 5.763505 2.450947 1.422217 1.395740 0.000000 8.555243 9.069263 1.416033 2.320244 4.816211 7.583550 5.910528 4.382798 6.452959 3.799226 6.937049 2.408745 7.716524 6.854458 8.054503 7.675431 0.000000 7.493840 8.081877 2.517670 3.640320 3.707437 6.234775 4.526277 2.992250 5.140028 2.558246 5.680165 1.432972 6.567228 5.640700 6.965452 6.571203 1.391339 0.000000 9.395293 9.588829 2.323029 1.406946 5.028556 8.618173 6.691713 5.245965 7.170037 4.289292 7.805498 2.797371 8.486987 7.319948 8.613516 8.076447 1.414216 2.456091 0.000000 8.335079 8.223158 4.183212 3.744505 2.821216 7.341864 5.056722 3.898310 5.529363 2.499500 6.484373 1.423839 7.190281 5.429875 7.114351 6.301284 2.782200 2.476829 2.395169 0.000000 9.325448 9.223914 3.651227 2.517017 4.234976 8.548391 6.367314 5.089295 6.806110 3.820244 7.641589 2.482135 8.283007 6.724517 8.216093 7.483974 2.459801 2.894719 1.399906 1.414139 0.000000 1.487398 1.488068 10.154406 11.225895 7.598195 7.091680 6.124987 6.821707 4.657529 7.429402 3.673724 8.213186 2.308220 4.649242 2.307647 3.676736 9.472024 8.477240 10.163714 9.014278 9.979888 0.000000 5.337777 6.433457 7.608449 8.998672 4.133804 1.193463 1.476291 2.483352 2.498069 3.802228 2.943898 5.068516 4.298188 3.718564 5.105133 4.909654 6.762598 5.380641 7.707512 6.286780 7.538933 6.539227 0.000000 10.386801 10.925163 1.486290 1.493486 7.058011 9.709446 8.197221 6.659889 8.684290 6.102096 9.036337 4.667498 9.710986 9.065810 10.052507 9.764226 2.314639 3.678747 2.313435 4.652431 3.686844 11.255798 8.972921 0.000000 5.891943 6.206457 7.422164 8.272214 2.346998 3.193596 1.107932 2.159698 2.159717 2.602244 3.438289 4.088868 4.551041 2.626009 4.790986 4.038852 6.280393 4.933323 6.883803 4.979946 6.362522 6.780051 2.103098 8.592780 0.000000 5.145516 6.087009 4.948590 6.356833 3.242657 3.833120 2.196614 1.104544 2.691050 2.189488 3.044415 2.808771 4.159830 3.668572 4.850279 4.681335 4.113016 2.780031 5.132440 4.170344 5.193960 6.303062 2.923110 6.288689 3.060050 0.000000 6.571372 7.481055 5.281278 6.608081 3.049266 3.327521 2.204865 1.109310 3.501895 2.150210 4.194417 2.940443 5.489375 4.449438 6.136342 5.733285 4.399743 3.065865 5.357185 4.249940 5.334507 7.755948 2.562801 6.590282 2.650438 1.777076 0.000000 2.828963 4.495742 7.645492 9.183068 5.231696 3.146712 2.805915 3.447747 2.208042 4.697773 1.094093 5.669753 2.172582 3.468782 3.449618 3.980643 6.983254 5.726389 8.004578 6.901008 8.003481 4.210189 2.687268 9.017012 3.817035 2.998431 4.043107 0.000000 5.278447 4.685586 8.032633 8.464516 2.569681 5.134200 2.725747 3.507565 2.169484 3.258259 3.452161 4.512618 3.875065 1.094205 3.397718 2.178525 6.782213 5.600142 7.091769 4.980101 6.327506 5.686405 4.013970 9.016827 2.369147 4.001876 4.445837 4.365827 0.000000 4.498884 2.844703 9.351764 9.686865 4.822664 6.863940 4.749236 5.496909 3.471859 5.316762 3.979386 6.258339 3.446819 2.200412 2.176369 1.092598 8.207984 7.189409 8.440226 6.573070 7.713130 4.223718 5.858639 10.241691 4.732364 5.573772 6.560208 5.073199 2.530239 0.000000 7.010934 7.908779 2.812981 4.480246 4.089386 5.528341 4.184111 2.657434 4.850496 2.829560 5.196800 2.219685 6.176024 5.605303 6.784055 6.559398 2.161136 1.092204 3.443096 3.480816 3.986652 8.128038 4.798133 4.203873 4.782089 2.221462 2.585514 5.056277 5.723396 7.311646 0.000000 8.466268 8.102159 5.277239 4.676772 2.444702 7.485376 5.065289 4.182896 5.476481 2.652077 6.585342 2.160178 7.234118 5.141741 6.984900 5.999754 3.875624 3.450529 3.399782 1.094163 2.182812 9.034372 6.381808 5.696170 4.777854 4.632883 4.626747 7.129553 4.510941 6.131615 4.367606 0.000000 10.150675 9.849594 4.500673 2.830427 4.896171 9.510956 7.250993 6.059981 7.635706 4.696602 8.527022 3.478560 9.093009 7.400235 8.896372 8.083412 3.453398 3.987065 2.178390 2.197350 1.092412 10.701668 8.475255 4.228102 7.145713 6.216585 6.330040 8.960855 6.914382 8.181752 5.078896 2.546645 0.000000 2.123175 2.123525 11.149091 12.257970 8.296059 7.345096 6.651015 7.522767 5.211024 8.203331 4.231457 9.096233 2.952957 5.203064 2.952425 4.235058 10.450836 9.400058 11.162764 9.918934 10.944089 1.106004 6.911893 12.286290 7.250108 7.082276 8.415472 4.698188 6.215881 4.717821 9.012583 9.885552 11.666693 0.000000 2.119107 2.119834 10.191382 11.248798 8.217260 7.913703 6.893641 7.407037 5.451779 7.960162 4.432576 8.579143 3.110639 5.444172 3.110144 4.436377 9.610199 8.734312 10.285387 9.340181 10.185341 1.101046 7.352469 11.228217 7.602814 6.769737 8.344658 4.886952 6.465372 4.898746 8.400043 9.432032 10.887576 1.841585 0.000000 10.447361 10.973063 2.122152 2.122615 7.742018 10.317081 8.782636 7.280828 9.113706 6.773916 9.341471 5.361667 9.890773 9.470941 10.220115 10.035129 3.050922 4.354360 3.046936 5.345809 4.359192 11.251383 9.575333 1.102579 9.252486 6.779226 7.310495 9.327855 9.507004 10.495396 4.803935 6.371024 4.822800 12.309830 11.115992 0.000000 11.281084 11.905443 2.122925 2.122798 7.692440 10.161148 8.819992 7.260613 9.445405 6.743018 9.827291 5.335612 10.588230 9.887770 10.983043 10.670428 3.034310 4.334113 3.029770 5.318236 4.336567 12.211647 9.498901 1.103097 9.179545 6.964164 7.038701 9.742025 9.795799 11.170484 4.785210 6.340386 4.802331 13.223236 12.214136 1.841784 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3775298 0.1047380 0.0976872</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= 254 254 254 254 254 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 14535 NPrTT= 76009 LenC2= 11793 LenP2D= 37303.</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= 266 RedAO= T EigKep= 4.72D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 255 255 255 255 255 MxSgAt= 37 MxSgA2= 37.</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">-1122.77634873686</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1122.87595447064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099605733778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1122.98709713345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111142662807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1122.21795183992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.769145293524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.00432470165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.786372861725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.08147230596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077147604313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.08424542962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002773123653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.08456526742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000319837804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.08467442758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109160160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.08468501112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010583542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.08458237913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000102631994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.08458247986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.08458282620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000346340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.08458309392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.08458310934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.08458311095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.08458311113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.08458311113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1123.08458311</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.119033779603e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.353056909331e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.245672835528e+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=640284348.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234084 IEndB=      234084 NGot=   939524096 MDV=   308756697</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756697 LenY=   308685500</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=  35511 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">1.69653604e+00 1.66457433e+00 -1.36702565e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002631354 -0.001913385 -0.016297150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006739297 0.013433970 0.007912301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000547502 -0.006274633 -0.013341803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012295743 0.009364560 0.006472633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031645605 -0.003518609 0.069134362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028629638 -0.062653801 -0.054139397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000276420 -0.010325529 0.014433968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003233789 -0.005279626 -0.013813920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000741369 -0.006996287 -0.002048786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033201129 0.005358244 -0.056874605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003951088 -0.004601833 0.000299640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010561476 -0.006862241 -0.002348262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026135 0.008391467 0.017701593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001887651 0.001695094 0.015817211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003993196 -0.011555131 -0.014334290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002647541 -0.000411465 0.006734485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004504518 0.008865468 0.013945907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004917834 -0.001754253 -0.002073768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009039497 -0.011609073 -0.014757881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002572603 0.008049286 0.016336357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005954353 0.001334630 0.009506294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004042213 0.004470226 -0.003452402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026129149 0.056056971 0.050273595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006700576 0.001176573 -0.004355070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002190829 0.006696267 -0.014480082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000305992 -0.002093715 0.002996017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067836 0.000936425 0.001825996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329773 -0.002774805 -0.003328521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000775118 -0.001409804 -0.001729225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000898343 0.002469205 0.002919336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000909466 -0.001647852 -0.002902366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000811555 -0.001582642 -0.002601014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001867521 0.002127566 0.002040575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003625119 0.005543871 -0.004044913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005127487 0.004680627 -0.003734636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006683735 0.000208412 -0.003354583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005597042 0.002405822 -0.004337593</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069134362</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016169605</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">-1123.10101312822</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10108726129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074133070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10108778840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000527116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10103856095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049227453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10103722120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001339753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10103914466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001923464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10103923646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10103936050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10103936871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10103936899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10103936907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10103936909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1123.10103937</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.117868856131e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.303721296149e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.221759188585e+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=640284348.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234084 IEndB=      234084 NGot=   939524096 MDV=   308756697</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756697 LenY=   308685500</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=  35511 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="266">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="266">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="266">-18.838336 -18.833291 -18.815357 -18.815251 -18.769274 -14.014105 -10.039418 -10.021730 -10.006593 -9.999995 -9.995574 -9.975750 -9.974984 -9.959120 -9.948245 -9.942599 -9.941262 -9.939269 -9.933277 -9.932838 -9.932014 -9.920800 -9.920438 -9.912711 -1.054425 -1.033102 -0.971360 -0.964666 -0.949579 -0.838678 -0.814100 -0.799400 -0.757760 -0.729018 -0.715343 -0.696340 -0.691926 -0.657467 -0.639985 -0.617012 -0.595401 -0.585468 -0.572767 -0.560514 -0.526944 -0.491361 -0.485927 -0.484670 -0.483629 -0.480477 -0.469668 -0.462962 -0.458772 -0.438930 -0.428732 -0.425385 -0.418857 -0.406903 -0.404270 -0.386945 -0.384626 -0.379964 -0.370924 -0.366816 -0.361538 -0.354719 -0.350633 -0.341606 -0.339942 -0.333084 -0.330113 -0.326719 -0.317460 -0.313569 -0.300754 -0.294255 -0.292263 -0.290331 -0.276707 -0.248956 -0.227903 -0.222101 -0.209757 -0.189700 -0.109228 -0.060368 -0.047301 -0.039332 -0.018188 -0.010452 -0.007757 0.003770 0.022965 0.028932 0.047474 0.049386 0.060887 0.072522 0.083531 0.087132 0.089297 0.092580 0.098649 0.109132 0.120896 0.122653 0.131727 0.136715 0.140791 0.152029 0.159983 0.160186 0.164087 0.169676 0.174798 0.180139 0.186089 0.195626 0.201338 0.212150 0.213271 0.221661 0.224917 0.228305 0.230497 0.238147 0.241933 0.245858 0.251747 0.260453 0.272350 0.272836 0.278706 0.281886 0.292909 0.293780 0.301136 0.306031 0.311106 0.321662 0.323276 0.331227 0.332917 0.345112 0.348353 0.353282 0.357976 0.360587 0.368111 0.373685 0.376235 0.382811 0.392323 0.393006 0.396421 0.400016 0.404061 0.406216 0.414555 0.417473 0.425886 0.428367 0.441375 0.453063 0.455286 0.476133 0.479750 0.486502 0.493076 0.499680 0.506289 0.523411 0.532361 0.546243 0.564800 0.575261 0.587404 0.594039 0.598128 0.602717 0.617446 0.623111 0.629468 0.641116 0.645424 0.659702 0.703329 0.719996 0.730609 0.741575 0.743785 0.749588 0.759077 0.778979 0.792526 0.802537 0.804833 0.811036 0.812420 0.814616 0.830529 0.832636 0.840973 0.862235 0.897754 0.910252 0.927377 0.933807 0.938795 0.948039 0.958583 0.983781 0.987550 0.996596 1.017064 1.026157 1.033086 1.048368 1.058432 1.072186 1.087780 1.108827 1.119787 1.142287 1.149989 1.158298 1.178953 1.179731 1.213051 1.232121 1.291504 1.303020 1.348582 1.364565 1.394876 1.414754 1.464313 1.689854 1.723019 1.734478 1.744392 1.752731 22.248236 22.305845 22.431303 22.451726 22.478972 22.517654 22.533122 22.541690 22.563808 22.571865 22.607906 22.640909 22.663589 22.679343 22.688812 22.709333 22.755521 22.774313 31.491346 41.504547 41.515476 41.524720 41.540374 41.547539</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="266">29.116188 29.116312 29.116391 29.116392 29.116889 22.047852 15.959565 15.959635 15.955846 15.953789 15.953334 15.953769 15.953911 15.956797 15.947942 15.953550 15.954029 15.954700 15.954818 15.954833 15.955775 15.953667 15.955010 15.954962 2.310446 2.305975 2.816671 2.605469 2.815452 2.163842 1.586388 1.575203 1.577996 1.731555 1.696901 1.703793 1.684186 1.716179 1.718248 1.816362 1.698724 1.711420 1.591464 1.769285 1.824126 1.286616 1.509480 1.521145 1.214704 1.654066 1.306289 1.332050 1.536071 1.777686 1.307091 1.472223 1.382267 1.266383 1.648582 1.314287 1.648502 1.589085 1.601454 1.503811 1.287902 1.586995 1.767036 2.175604 2.372805 1.701275 1.679361 2.134892 1.737148 2.239215 1.894426 1.612538 1.481966 1.531724 1.461855 1.456498 1.492886 2.286751 1.990826 1.935301 1.863636 1.547593 1.545824 1.687262 1.864450 1.831336 1.881917 2.174428 2.128252 2.431629 2.389214 2.018738 1.627829 1.867516 1.275656 1.800066 1.905304 1.424021 1.274319 1.397119 1.462485 1.454569 1.356420 1.601294 1.556495 1.400518 1.675848 1.713702 2.368218 1.743635 1.668651 1.494085 1.988866 1.255650 1.656253 1.156489 1.785714 1.419229 1.831129 1.796975 1.039464 1.465871 1.690419 1.843203 1.536604 1.347902 1.822018 2.055611 1.942967 1.441316 1.589205 1.616030 1.857329 1.341782 1.449762 1.401856 1.439271 1.462844 1.618338 1.919480 1.895321 1.867587 1.787324 1.763254 1.867308 1.929000 2.099467 2.302023 1.783323 2.053174 2.016584 2.026831 1.742482 1.673696 1.568532 2.074387 1.805729 1.793319 2.089197 1.961554 2.356001 1.639380 1.749406 1.855289 1.788959 1.923926 2.283018 1.934621 1.806937 2.045057 2.379727 2.267320 2.642960 2.652398 2.924755 2.887771 2.572289 2.606047 2.124751 2.181177 2.091186 2.108439 2.305269 2.337130 2.632748 2.350311 2.328323 2.397681 2.434554 2.649757 2.662120 2.681396 2.702635 3.083999 2.595044 2.687069 2.707733 2.965221 2.470689 2.754651 2.947033 2.879453 2.818673 2.820638 2.844847 2.765978 2.748374 3.009142 3.102871 3.028686 2.897170 3.031258 2.955928 2.912494 2.613262 2.615534 3.025122 3.009395 2.908171 2.915428 3.040099 3.039921 2.715378 2.773112 2.757855 2.677240 2.987505 2.803053 3.673526 2.886332 2.873768 2.943247 2.973639 5.231020 5.374083 5.408601 5.383128 5.527306 57.409235 57.406094 57.395042 57.392938 57.409207 57.415121 57.406087 57.409574 57.404171 57.404953 57.401614 57.400821 57.380500 57.392624 57.399855 57.400872 57.382187 57.385211 80.060306 105.844719 105.839729 105.844854 105.838650 105.842225</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.117868856131D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11307.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T03:59:45.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.251169 -0.246507 -0.246680 -0.234801 -0.201631 0.018839 -0.241891 -0.586530 0.526515 0.140548 -0.511765 0.364744 0.191784 -0.428024 0.156275 -0.350055 0.176920 -0.456859 0.171482 -0.370750 -0.335786 -0.219025 -0.263752 -0.219814 0.288794 0.269036 0.264439 0.277848 0.274758 0.258191 0.273342 0.275959 0.263483 0.240785 0.239012 0.245927 0.246359</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-14.01411 -10.03942 -10.02173 -10.00659 -9.99999 -9.99557 -9.97575 -9.97498 -9.95912 -9.94825 -9.94260 -9.94126 -9.93927 -9.93328 -9.93284 -9.93201 -9.92080 -9.92044 -9.91271 -1.05442 -1.03310 -0.97136 -0.96467 -0.94958 -0.83868 -0.81410 -0.79940 -0.75776 -0.72902 -0.71534 -0.69634 -0.69193 -0.65747 -0.63998 -0.61701 -0.59540 -0.58547 -0.57277 -0.56051 -0.52694 -0.49136 -0.48593 -0.48467 -0.48363 -0.48048 -0.46967 -0.46296 -0.45877 -0.43893 -0.42873 -0.42538 -0.41886 -0.40690 -0.40427 -0.38695 -0.38463 -0.37996 -0.37092 -0.36682 -0.36154 -0.35472 -0.35063 -0.34161 -0.33994 -0.33308 -0.33011 -0.32672 -0.31746 -0.31357 -0.30075 -0.29426 -0.29226 -0.29033 -0.27671 -0.24896 -0.22790 -0.22210 -0.20976 -0.18970</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.10923 -0.06037 -0.04730 -0.03933 -0.01819 -0.01045 -0.00776 0.00377 0.02297 0.02893 0.04747 0.04939 0.06089 0.07252 0.08353 0.08713 0.08930 0.09258 0.09865 0.10913 0.12090 0.12265 0.13173 0.13671 0.14079 0.15203 0.15998 0.16019 0.16409 0.16968 0.17480 0.18014 0.18609 0.19563 0.20134 0.21215 0.21327 0.22166 0.22492 0.22830 0.23050 0.23815 0.24193 0.24586 0.25175 0.26045 0.27235 0.27284 0.27871 0.28189 0.29291 0.29378 0.30114 0.30603 0.31111 0.32166 0.32328 0.33123 0.33292 0.34511 0.34835 0.35328 0.35798 0.36059 0.36811 0.37369 0.37624 0.38281 0.39232 0.39301 0.39642 0.40002 0.40406 0.40622 0.41455 0.41747 0.42589 0.42837 0.44137 0.45306 0.45529 0.47613 0.47975 0.48650 0.49308 0.49968 0.50629 0.52341 0.53236 0.54624 0.56480 0.57526 0.58740 0.59404 0.59813 0.60272 0.61745 0.62311 0.62947 0.64112 0.64542 0.65970 0.70333 0.72000 0.73061 0.74157 0.74379 0.74959 0.75908 0.77898 0.79253 0.80254 0.80483 0.81104 0.81242 0.81462 0.83053 0.83264 0.84097 0.86223 0.89775 0.91025 0.92738 0.93381 0.93879 0.94804 0.95858 0.98378 0.98755 0.99660 1.01706 1.02616 1.03309 1.04837 1.05843 1.07219 1.08778 1.10883 1.11979 1.14229 1.14999 1.15830 1.17895 1.17973 1.21305 1.23212 1.29150 1.30302 1.34858 1.36457 1.39488 1.41475 1.46431 1.68985 1.72302 1.73448 1.74439 1.75273 22.24824 22.30584 22.43130 22.45173 22.47897 22.51765 22.53312 22.54169 22.56381 22.57186 22.60791 22.64091 22.66359 22.67934 22.68881 22.70933 22.75552 22.77431 31.49135 41.50455 41.51548 41.52472 41.54037 41.54754</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="266">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="266">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="266">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  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="266">1.13242 0.85925 0.95431 0.91007 1.19484 1.08717 1.12274 0.36160 0.27880 0.36515 1.13242 0.85925 0.95433 0.90998 1.23003 1.14155 1.03297 0.39812 0.36166 0.24114 1.13241 0.85925 0.95430 0.90936 1.00779 1.27244 1.12606 0.21154 0.42553 0.36377 1.13242 0.85924 0.95584 0.90843 1.10104 1.27930 1.02373 0.31611 0.44333 0.23022 1.13253 0.85915 0.97308 0.87716 1.23269 1.03813 1.09698 0.39866 0.38097 0.25051 1.16044 0.82962 0.95241 0.75366 0.84818 0.95274 0.90899 0.21528 0.18569 0.20257 1.17424 0.81400 0.72163 0.66822 0.86592 0.85746 0.93633 0.02059 0.04451 0.13678 1.17427 0.81404 0.72310 0.70434 0.84504 0.92715 0.90507 0.08968 0.21913 0.16453 1.17438 0.81399 0.74987 0.40810 0.82351 0.84828 0.91042 0.10812 -0.04382 -0.30717 1.17464 0.81374 0.78990 0.36662 0.87833 0.71493 0.86208 0.04235 0.15639 0.06664 1.17429 0.81402 0.74226 0.57548 0.83033 0.88003 0.93491 0.21316 0.14259 0.19988 1.17434 0.81389 0.74988 0.47281 0.88177 0.82614 0.90209 -0.05045 0.16478 -0.29338 1.17438 0.81392 0.77167 0.31462 0.85868 0.91850 0.78678 0.14057 0.00450 0.01103 1.17437 0.81406 0.74992 0.56885 0.81394 0.86908 0.93309 0.19247 0.13776 0.16964 1.17439 0.81394 0.77179 0.33168 0.82738 0.77048 0.96435 0.14222 0.06620 -0.02334 1.17433 0.81413 0.74692 0.54175 0.82574 0.89187 0.91575 0.18798 0.13065 0.10651 1.17437 0.81388 0.77023 0.32368 0.90914 0.87666 0.78105 -0.01437 0.15362 0.01888 1.17430 0.81400 0.74417 0.58542 0.88572 0.81758 0.93512 0.11226 0.21462 0.16213 1.17441 0.81390 0.77695 0.32420 0.76373 0.82497 0.96479 0.03239 0.17134 -0.01968 1.17439 0.81404 0.75358 0.56559 0.88757 0.77136 0.94427 0.10888 0.18114 0.15511 1.17432 0.81412 0.74701 0.54975 0.90088 0.82484 0.91049 0.07841 0.21997 0.10620 1.17462 0.81398 0.77742 0.62048 0.92701 0.85292 0.71167 0.14249 0.11811 0.06551 1.17465 0.81361 0.78348 0.37507 0.79665 0.87221 0.83425 0.22485 0.17862 0.18693 1.17463 0.81397 0.77871 0.62416 0.82117 0.96012 0.70880 0.07923 0.18164 0.06078 0.49984 0.20288 0.50939 0.23134 0.50454 0.22742 0.50883 0.21939 0.51163 0.21825 0.51075 0.23560 0.51182 0.22333 0.50839 0.20826 0.50968 0.22972 0.51406 0.25040 0.51465 0.24432 0.51356 0.24016 0.51353 0.24100</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.266355 -0.261447 -0.262457 -0.249660 -0.239856 -0.009571 -0.239679 -0.566358 0.514321 0.134386 -0.506957 0.358120 0.205341 -0.423191 0.160916 -0.335631 0.192865 -0.445320 0.172994 -0.355935 -0.325991 -0.204222 -0.240324 -0.203214 0.297273 0.259265 0.268045 0.271776 0.270121 0.253646 0.264852 0.283346 0.260607 0.235531 0.241025 0.246274 0.245467</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.75418412e+00 1.57545085e+00 -1.65979300e-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">4.4587 4.0044 -0.4219</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0078</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.7851 -150.8156 -138.6655</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.6874 -5.5297 -9.0279</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.6370 -16.3935 -4.2435 -12.6874 -5.5297 -9.0279</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">109.1029 90.7365 21.0382 35.0466 88.1344 -64.6045 13.7072 39.3048 8.2767 36.1997</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9283.5891 -2594.8212 -1489.4038 1.8037 -655.0729 -38.5128 -160.2796 -425.8263 102.9987 -2187.8080 -1893.6434 -623.5031 -243.1380 -163.8843 37.1923</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">-1123.1010394</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.734E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.725E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.3430957,-12.1881718,-3.1549239,-9.4328046,-4.1112305,-6.7119871</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H13N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.7541841 1.5754509 -0.1659793</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.20318532"
                        y3="1.54269701"
                        z3="-2.2556595">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000016622 0.000010582 0.000015247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000024952 -0.000003165 -0.000003863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001544 0.000004124 -0.000001551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009730 -0.000001166 0.000004380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000566 -0.000000270 -0.000000717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006567 -0.000009292 -0.000007699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002540 -0.000004943 -0.000006324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001175 0.000002679 -0.000002118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002930 0.000005737 0.000005095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001745 0.000002054 0.000000077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009294 0.000004411 0.000000002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000193 -0.000002897 -0.000004542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010056 -0.000000217 -0.000012172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010714 -0.000002984 -0.000004811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011996 0.000011782 0.000003517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005735 0.000001606 -0.000006632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003507 -0.000003827 0.000009039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000008 -0.000001105 0.000002174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011056 0.000000093 -0.000006075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001535 0.000000600 0.000001762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001980 -0.000004601 -0.000002239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004714 -0.000008564 0.000001976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003906 0.000013515 0.000012007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003105 -0.000006354 -0.000007675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001049 -0.000001626 0.000003317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000667 -0.000000502 0.000003472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000509 -0.000000445 0.000001435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000840 0.000000923 0.000001263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002895 0.000001583 0.000001724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001508 0.000001715 0.000000784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000609 -0.000000879 -0.000000629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001175 -0.000000368 -0.000000861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000260 -0.000001754 -0.000000303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001837 0.000000399 0.000002108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001905 0.000001227 -0.000000091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003022 -0.000004042 -0.000000839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001934 -0.000004028 -0.000000236</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.59483922"
                        y3="2.84678054"
                        z3="-0.27864546"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.8436952"
                        y3="0.1272676"
                        z3="-1.61178077"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.94637124"
                        y3="1.08454643"
                        z3="0.29608093"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.24158037"
                        y3="-1.1202468"
                        z3="2.28978664"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.40053092"
                        y3="-3.9093865"
                        z3="-1.31259255"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.49741596"
                        y3="-1.95217594"
                        z3="0.26254483"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.00438541"
                        y3="-1.673853"
                        z3="-0.07110787"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.35964786"
                        y3="-0.68202651"
                        z3="0.16023644"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.75848915"
                        y3="-1.0819619"
                        z3="1.13133221"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.87729112"
                        y3="-0.2655488"
                        z3="-1.10248927"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.11853833"
                        y3="-0.50520703"
                        z3="0.91200167"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.61231959"
                        y3="0.91892578"
                        z3="-1.127434"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.59376352"
                        y3="0.0902119"
                        z3="1.32409259"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.84282474"
                        y3="1.68629157"
                        z3="0.03490556"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.34328689"
                        y3="1.29805454"
                        z3="1.27902103"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.02377423"
                        y3="0.02940236"
                        z3="-0.46143186"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.75007024"
                        y3="-0.52366776"
                        z3="-0.37416946"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.67838818"
                        y3="0.59383138"
                        z3="0.657901"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.78971395"
                        y3="0.06286895"
                        z3="2.03188184"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.08246422"
                        y3="0.62589287"
                        z3="1.92422826"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.98323158"
                        y3="2.68356029"
                        z3="-1.70583063"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.00403699"
                        y3="-3.03282237"
                        z3="-0.60634705"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.09768123"
                        y3="0.7842432"
                        z3="-1.15905607"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.52870607"
                        y3="-2.3100789"
                        z3="1.31060972"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.07220432"
                        y3="-1.00348797"
                        z3="-0.94633803"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.51232829"
                        y3="-2.6192673"
                        z3="-0.35173916"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.72754494"
                        y3="-0.8583574"
                        z3="-2.00978887"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.17474057"
                        y3="-0.24589132"
                        z3="2.27737053"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.52152709"
                        y3="1.8938007"
                        z3="2.17740146"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.27136975"
                        y3="-0.95426506"
                        z3="-1.25640592"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.26904008"
                        y3="0.05016667"
                        z3="2.99413483"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.59549219"
                        y3="1.06434298"
                        z3="2.78325516"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.06130545"
                        y3="2.44267285"
                        z3="-1.76037767"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.71649725"
                        y3="3.59869384"
                        z3="-2.25690745"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.22793321"
                        y3="1.73308951"
                        z3="-1.7053212"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.94187549"
                        y3="0.08659959"
                        z3="-1.29116293"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.1962999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H13NO5/c19-8-13(11-1-3-15-17(6-11)23-9-21-15)5-14(20)12-2-4-16-18(7-12)24-10-22-16/h1-4,6-7,13H,5,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,16,21,8,11,18,23,22,24,9,12,7,10,15,19,13,17,6,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OOOOO1N1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s9;s10;s1s11;s9;s2s13;s14s15;s3;s12s17;s4s17;s12;s19s20;s1s2;s6s7;s3s4;s7;s8;s8;s11;s14;s16;s18;s20;s21;s22;s22;s24;s24;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294347</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H13NO5)]</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="-4.20319"
                        y3="1.5427"
                        z3="-2.25566"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.59484"
                        y3="2.84678"
                        z3="-0.27865"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.8437"
                        y3="0.12727"
                        z3="-1.61178"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.94637"
                        y3="1.08455"
                        z3="0.29608"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.24158"
                        y3="-1.12025"
                        z3="2.28979"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.40053"
                        y3="-3.90939"
                        z3="-1.31259"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.49742"
                        y3="-1.95218"
                        z3="0.26255"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.00439"
                        y3="-1.67385"
                        z3="-0.07111"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.35965"
                        y3="-0.68203"
                        z3="0.16024"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.75849"
                        y3="-1.08196"
                        z3="1.13133"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.87729"
                        y3="-0.26555"
                        z3="-1.10249"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.11854"
                        y3="-0.50521"
                        z3="0.9120"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.61232"
                        y3="0.91893"
                        z3="-1.12743"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.59376"
                        y3="0.09021"
                        z3="1.32409"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.84283"
                        y3="1.68629"
                        z3="0.03491"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.34329"
                        y3="1.29806"
                        z3="1.27902"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.02377"
                        y3="0.0294"
                        z3="-0.46143"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.75007"
                        y3="-0.52367"
                        z3="-0.37417"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.67839"
                        y3="0.59383"
                        z3="0.6579"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.78971"
                        y3="0.06287"
                        z3="2.03188"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.08246"
                        y3="0.62589"
                        z3="1.92423"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.98323"
                        y3="2.68356"
                        z3="-1.70583"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.00404"
                        y3="-3.03282"
                        z3="-0.60635"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.09768"
                        y3="0.78424"
                        z3="-1.15906"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.52871"
                        y3="-2.31008"
                        z3="1.31061"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.0722"
                        y3="-1.00349"
                        z3="-0.94634"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.51233"
                        y3="-2.61927"
                        z3="-0.35174"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.72755"
                        y3="-0.85836"
                        z3="-2.00979"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.17474"
                        y3="-0.24589"
                        z3="2.27737"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.52153"
                        y3="1.8938"
                        z3="2.1774"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.27137"
                        y3="-0.95427"
                        z3="-1.25641"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.26904"
                        y3="0.05017"
                        z3="2.99414"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.59549"
                        y3="1.06434"
                        z3="2.78326"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.0613"
                        y3="2.44267"
                        z3="-1.76038"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.7165"
                        y3="3.59869"
                        z3="-2.25691"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.22793"
                        y3="1.73309"
                        z3="-1.70532"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.94188"
                        y3="0.0866"
                        z3="-1.29116"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
               </bondArray>
               <formula concise="C18H13NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.1962999999998</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/C18H13NO5/c19-8-13(11-1-3-15-17(6-11)23-9-21-15)5-14(20)12-2-4-16-18(7-12)24-10-22-16/h1-4,6-7,13H,5,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,16,21,8,11,18,23,22,24,9,12,7,10,15,19,13,17,6,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OOOOO1N1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s9;s10;s1s11;s9;s2s13;s14s15;s3;s12s17;s4s17;s12;s19s20;s1s2;s6s7;s3s4;s7;s8;s8;s11;s14;s16;s18;s20;s21;s22;s22;s24;s24;/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-21020.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=000294347-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000294347</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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="37">0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000120 0.000042 0.097105 0.028133</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">-1.303290e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1840.9921768093</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.203185"
                                 y3="1.542697"
                                 z3="-2.25566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.594839"
                                 y3="2.846781"
                                 z3="-0.278645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.843695"
                                 y3="0.127268"
                                 z3="-1.611781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.946371"
                                 y3="1.084546"
                                 z3="0.296081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.24158"
                                 y3="-1.120247"
                                 z3="2.289787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.400531"
                                 y3="-3.909386"
                                 z3="-1.312593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.497416"
                                 y3="-1.952176"
                                 z3="0.262545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.004385"
                                 y3="-1.673853"
                                 z3="-0.071108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.359648"
                                 y3="-0.682027"
                                 z3="0.160236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.758489"
                                 y3="-1.081962"
                                 z3="1.131332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.877291"
                                 y3="-0.265549"
                                 z3="-1.102489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.118538"
                                 y3="-0.505207"
                                 z3="0.912002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.61232"
                                 y3="0.918926"
                                 z3="-1.127434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.593764"
                                 y3="0.090212"
                                 z3="1.324093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.842825"
                                 y3="1.686292"
                                 z3="0.034906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.343287"
                                 y3="1.298055"
                                 z3="1.279021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.023774"
                                 y3="0.029402"
                                 z3="-0.461432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.75007"
                                 y3="-0.523668"
                                 z3="-0.374169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.678388"
                                 y3="0.593831"
                                 z3="0.657901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.789714"
                                 y3="0.062869"
                                 z3="2.031882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.082464"
                                 y3="0.625893"
                                 z3="1.924228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.983232"
                                 y3="2.68356"
                                 z3="-1.705831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.004037"
                                 y3="-3.032822"
                                 z3="-0.606347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.097681"
                                 y3="0.784243"
                                 z3="-1.159056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.528706"
                                 y3="-2.310079"
                                 z3="1.31061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.072204"
                                 y3="-1.003488"
                                 z3="-0.946338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.512328"
                                 y3="-2.619267"
                                 z3="-0.351739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.727545"
                                 y3="-0.858357"
                                 z3="-2.009789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.174741"
                                 y3="-0.245891"
                                 z3="2.277371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.521527"
                                 y3="1.893801"
                                 z3="2.177401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.27137"
                                 y3="-0.954265"
                                 z3="-1.256406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.26904"
                                 y3="0.050167"
                                 z3="2.994135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.595492"
                                 y3="1.064343"
                                 z3="2.783255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.061305"
                                 y3="2.442673"
                                 z3="-1.760378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.716497"
                                 y3="3.598694"
                                 z3="-2.256907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.227933"
                                 y3="1.73309"
                                 z3="-1.705321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.941875"
                                 y3="0.0866"
                                 z3="-1.291163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H13NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1962999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H13NO5/c19-8-13(11-1-3-15-17(6-11)23-9-21-15)5-14(20)12-2-4-16-18(7-12)24-10-22-16/h1-4,6-7,13H,5,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,16,21,8,11,18,23,22,24,9,12,7,10,15,19,13,17,6,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OOOOO1N1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s9;s10;s1s11;s9;s2s13;s14s15;s3;s12s17;s4s17;s12;s19s20;s1s2;s6s7;s3s4;s7;s8;s8;s11;s14;s16;s18;s20;s21;s22;s22;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.400545 0.000000 9.179546 9.912564 0.000000 10.475437 10.702938 2.402543 0.000000 6.892626 6.762034 6.161006 6.432777 0.000000 5.819291 7.178428 8.298367 9.858903 5.266611 0.000000 5.086913 5.737326 6.931585 8.039451 2.797485 2.669709 0.000000 5.729058 6.452291 5.388565 6.561310 2.436507 3.510344 1.563392 0.000000 3.766242 4.200141 7.462115 8.492890 3.390193 3.547780 1.538567 2.574081 0.000000 6.555819 6.788312 5.067131 5.683795 1.269125 4.893516 2.569274 1.537813 3.290251 0.000000 2.521419 3.649012 7.747729 9.035251 4.686726 3.680896 2.571397 3.369143 1.426844 4.344581 0.000000 7.361533 7.597558 3.767756 4.190344 2.408223 6.079411 3.948498 2.608042 4.544290 1.493481 5.392023 0.000000 1.418135 2.324309 8.506792 9.665526 5.539691 4.981497 3.827282 4.573716 2.406311 5.311266 1.394228 6.247414 0.000000 4.185042 3.764538 7.996032 8.659065 3.230627 4.794396 2.549551 3.436406 1.416237 3.556508 2.468857 4.767613 2.781044 0.000000 2.323181 1.417947 8.977626 9.811150 5.444586 5.933597 4.334883 5.109094 2.797223 5.480645 2.456747 6.411694 1.411743 2.402005 0.000000 3.645990 2.528094 8.760945 9.343955 4.440845 5.892597 3.873560 4.675681 2.477892 4.744561 2.886797 5.763505 2.450947 1.422217 1.395739 0.000000 8.555242 9.069263 1.416034 2.320244 4.816211 7.583549 5.910527 4.382798 6.452959 3.799225 6.937049 2.408745 7.716524 6.854459 8.054503 7.675431 0.000000 7.493839 8.081877 2.517671 3.640320 3.707437 6.234775 4.526276 2.992250 5.140028 2.558246 5.680164 1.432972 6.567229 5.640701 6.965453 6.571203 1.391339 0.000000 9.395293 9.588829 2.323029 1.406946 5.028557 8.618173 6.691712 5.245965 7.170037 4.289292 7.805498 2.797371 8.486987 7.319948 8.613516 8.076447 1.414216 2.456091 0.000000 8.335079 8.223158 4.183212 3.744504 2.821217 7.341864 5.056723 3.898311 5.529363 2.499501 6.484372 1.423839 7.190282 5.429876 7.114351 6.301284 2.782200 2.476828 2.395169 0.000000 9.325448 9.223914 3.651227 2.517017 4.234977 8.548391 6.367314 5.089295 6.806110 3.820244 7.641588 2.482135 8.283007 6.724518 8.216093 7.483974 2.459801 2.894718 1.399906 1.414139 0.000000 1.487398 1.488069 10.154406 11.225895 7.598195 7.091679 6.124987 6.821707 4.657529 7.429402 3.673725 8.213186 2.308219 4.649242 2.307647 3.676736 9.472024 8.477240 10.163715 9.014278 9.979888 0.000000 5.337777 6.433457 7.608449 8.998671 4.133803 1.193464 1.476291 2.483352 2.498068 3.802227 2.943897 5.068515 4.298188 3.718564 5.105133 4.909654 6.762597 5.380641 7.707512 6.286780 7.538932 6.539227 0.000000 10.386801 10.925162 1.486290 1.493486 7.058011 9.709446 8.197221 6.659889 8.684290 6.102096 9.036337 4.667498 9.710987 9.065811 10.052507 9.764225 2.314639 3.678747 2.313435 4.652431 3.686843 11.255799 8.972921 0.000000 5.891944 6.206457 7.422164 8.272214 2.346998 3.193596 1.107932 2.159698 2.159717 2.602244 3.438289 4.088868 4.551042 2.626010 4.790986 4.038853 6.280393 4.933322 6.883803 4.979946 6.362522 6.780051 2.103098 8.592779 0.000000 5.145516 6.087009 4.948591 6.356833 3.242657 3.833119 2.196614 1.104543 2.691049 2.189488 3.044414 2.808771 4.159830 3.668572 4.850279 4.681335 4.113016 2.780031 5.132440 4.170344 5.193960 6.303062 2.923109 6.288689 3.060050 0.000000 6.571371 7.481055 5.281278 6.608080 3.049266 3.327521 2.204864 1.109309 3.501894 2.150210 4.194417 2.940442 5.489375 4.449438 6.136342 5.733285 4.399742 3.065865 5.357185 4.249940 5.334507 7.755947 2.562800 6.590281 2.650438 1.777076 0.000000 2.828962 4.495742 7.645492 9.183067 5.231696 3.146712 2.805915 3.447747 2.208042 4.697773 1.094093 5.669753 2.172582 3.468782 3.449618 3.980643 6.983254 5.726389 8.004578 6.901008 8.003481 4.210189 2.687268 9.017011 3.817036 2.998431 4.043107 0.000000 5.278447 4.685586 8.032633 8.464516 2.569681 5.134201 2.725748 3.507566 2.169485 3.258260 3.452161 4.512618 3.875065 1.094205 3.397718 2.178525 6.782213 5.600142 7.091769 4.980102 6.327506 5.686405 4.013970 9.016827 2.369148 4.001876 4.445838 4.365827 0.000000 4.498884 2.844702 9.351763 9.686865 4.822664 6.863940 4.749236 5.496909 3.471859 5.316762 3.979386 6.258339 3.446819 2.200412 2.176368 1.092598 8.207983 7.189409 8.440226 6.573070 7.713129 4.223718 5.858638 10.241691 4.732364 5.573772 6.560207 5.073198 2.530239 0.000000 7.010934 7.908780 2.812981 4.480245 4.089387 5.528341 4.184111 2.657435 4.850496 2.829560 5.196800 2.219686 6.176025 5.605304 6.784055 6.559399 2.161135 1.092204 3.443096 3.480816 3.986652 8.128038 4.798133 4.203872 4.782090 2.221463 2.585514 5.056277 5.723397 7.311646 0.000000 8.466268 8.102159 5.277239 4.676772 2.444702 7.485376 5.065289 4.182896 5.476481 2.652078 6.585342 2.160178 7.234118 5.141742 6.984901 5.999755 3.875625 3.450529 3.399782 1.094163 2.182812 9.034373 6.381808 5.696170 4.777854 4.632883 4.626747 7.129553 4.510941 6.131615 4.367607 0.000000 10.150675 9.849594 4.500673 2.830427 4.896171 9.510956 7.250993 6.059981 7.635706 4.696602 8.527022 3.478559 9.093009 7.400236 8.896372 8.083412 3.453398 3.987065 2.178390 2.197350 1.092412 10.701669 8.475255 4.228102 7.145713 6.216585 6.330039 8.960855 6.914383 8.181751 5.078896 2.546645 0.000000 2.123175 2.123525 11.149090 12.257969 8.296059 7.345096 6.651015 7.522766 5.211024 8.203330 4.231457 9.096232 2.952956 5.203064 2.952424 4.235058 10.450835 9.400058 11.162764 9.918933 10.944088 1.106003 6.911892 12.286290 7.250108 7.082275 8.415471 4.698187 6.215881 4.717821 9.012583 9.885551 11.666693 0.000000 2.119107 2.119834 10.191382 11.248797 8.217260 7.913703 6.893640 7.407037 5.451779 7.960162 4.432576 8.579143 3.110639 5.444171 3.110143 4.436376 9.610198 8.734311 10.285386 9.340181 10.185340 1.101046 7.352468 11.228217 7.602814 6.769736 8.344658 4.886952 6.465372 4.898745 8.400043 9.432031 10.887576 1.841585 0.000000 10.447361 10.973063 2.122152 2.122615 7.742018 10.317081 8.782636 7.280828 9.113706 6.773916 9.341470 5.361668 9.890773 9.470942 10.220115 10.035129 3.050923 4.354360 3.046936 5.345809 4.359191 11.251383 9.575332 1.102580 9.252486 6.779227 7.310495 9.327855 9.507004 10.495396 4.803935 6.371024 4.822800 12.309830 11.115992 0.000000 11.281083 11.905443 2.122925 2.122797 7.692440 10.161147 8.819991 7.260613 9.445405 6.743017 9.827290 5.335612 10.588230 9.887770 10.983043 10.670428 3.034310 4.334113 3.029770 5.318236 4.336566 12.211647 9.498900 1.103096 9.179544 6.964164 7.038701 9.742025 9.795799 11.170483 4.785209 6.340386 4.802330 13.223235 12.214135 1.841784 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H13NO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.503457"
                                 y3="-1.547475"
                                 z3="-1.578926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.793023"
                                 y3="-2.441747"
                                 z3="0.62993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.635377"
                                 y3="-0.755751"
                                 z3="-1.923815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.846309"
                                 y3="-1.43983"
                                 z3="0.035239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.499038"
                                 y3="1.527987"
                                 z3="2.030073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.282216"
                                 y3="3.826393"
                                 z3="-1.806481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.363116"
                                 y3="2.117824"
                                 z3="0.027475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.081153"
                                 y3="1.667023"
                                 z3="-0.366301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.309321"
                                 y3="0.921696"
                                 z3="0.230366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.903838"
                                 y3="1.242444"
                                 z3="0.861621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.966019"
                                 y3="0.327974"
                                 z3="-0.888617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.198964"
                                 y3="0.530581"
                                 z3="0.64625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.77331"
                                 y3="-0.780292"
                                 z3="-0.635835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.483602"
                                 y3="0.391078"
                                 z3="1.531826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.943835"
                                 y3="-1.306687"
                                 z3="0.662952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.308617"
                                 y3="-0.742567"
                                 z3="1.770361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.932455"
                                 y3="-0.389392"
                                 z3="-0.75043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.709506"
                                 y3="0.268814"
                                 z3="-0.666851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.650358"
                                 y3="-0.794087"
                                 z3="0.398849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.933148"
                                 y3="0.121105"
                                 z3="1.795433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.172523"
                                 y3="-0.552011"
                                 z3="1.692221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.29991"
                                 y3="-2.506558"
                                 z3="-0.767645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.87844"
                                 y3="3.061957"
                                 z3="-0.983707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.881825"
                                 y3="-1.41766"
                                 z3="-1.45766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.275352"
                                 y3="2.658861"
                                 z3="0.99033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.025913"
                                 y3="0.847612"
                                 z3="-1.104902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.619639"
                                 y3="2.504012"
                                 z3="-0.856249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.863293"
                                 y3="0.735178"
                                 z3="-1.8989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.958412"
                                 y3="0.85835"
                                 z3="2.370347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.440664"
                                 y3="-1.152007"
                                 z3="2.774698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.179793"
                                 y3="0.570857"
                                 z3="-1.572988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.504961"
                                 y3="0.346739"
                                 z3="2.776728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.733723"
                                 y3="-0.86861"
                                 z3="2.574368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.361126"
                                 y3="-2.19528"
                                 z3="-0.780625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.143081"
                                 y3="-3.523645"
                                 z3="-1.159106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.90134"
                                 y3="-2.456213"
                                 z3="-1.827403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.752527"
                                 y3="-0.823528"
                                 z3="-1.782785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H13NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1962999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H13NO5/c19-8-13(11-1-3-15-17(6-11)23-9-21-15)5-14(20)12-2-4-16-18(7-12)24-10-22-16/h1-4,6-7,13H,5,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,16,21,8,11,18,23,22,24,9,12,7,10,15,19,13,17,6,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OOOOO1N1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s9;s10;s1s11;s9;s2s13;s14s15;s3;s12s17;s4s17;s12;s19s20;s1s2;s6s7;s3s4;s7;s8;s8;s11;s14;s16;s18;s20;s21;s22;s22;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3775298 0.1047380 0.0976872</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= 14535 NPrTT= 76009 LenC2= 11793 LenP2D= 37303.</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= 266 RedAO= T EigKep= 4.72D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 255 255 255 255 255 MxSgAt= 37 MxSgA2= 37.</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">-1122.81261119577</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1122.89920448780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086593292029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1122.98047675035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081272262546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1122.39371948287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.586757267473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.05072774171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.657008258834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.09548631513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044758573422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10056673443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005080419299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10094127146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000374537032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10098707641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045804953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10099628543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009209016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10100783628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011550847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10100728139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000554890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10100815489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000873507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10100827025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10100831968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10100832148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10100832164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10100832170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.10100832170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1123.10100832</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.117869045602e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.303721386850e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.221759156117e+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=640284784.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234520 IEndB=      234520 NGot=   939524096 MDV=   308756261</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756261 LenY=   308685064</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=  35511 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523456 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=640061495.</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= 35511 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 5.76D+02 1.61D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.50D+02 2.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.36D+00 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.93D-03 4.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 4.35D-07 5.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 2.68D-11 4.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 3.93D-15 3.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 566 with 114 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 217.75 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">266.514 12.007 185.053 2.382 -2.740 201.686</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">445.111 44.201 345.732 9.885 -4.873 472.120</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">PT3613.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T04:14:57.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.83834 -18.83331 -18.81535 -18.81525 -18.76927 -14.01410 -10.03943 -10.02173 -10.00660 -9.99999 -9.99558 -9.97575 -9.97498 -9.95911 -9.94823 -9.94260 -9.94126 -9.93927 -9.93328 -9.93283 -9.93200 -9.92081 -9.92044 -9.91270 -1.05443 -1.03310 -0.97137 -0.96467 -0.94958 -0.83867 -0.81410 -0.79940 -0.75776 -0.72902 -0.71534 -0.69634 -0.69192 -0.65747 -0.63999 -0.61701 -0.59540 -0.58547 -0.57276 -0.56051 -0.52695 -0.49136 -0.48593 -0.48467 -0.48364 -0.48048 -0.46966 -0.46296 -0.45877 -0.43893 -0.42873 -0.42539 -0.41886 -0.40690 -0.40427 -0.38694 -0.38463 -0.37996 -0.37092 -0.36682 -0.36154 -0.35472 -0.35063 -0.34162 -0.33995 -0.33309 -0.33011 -0.32672 -0.31746 -0.31357 -0.30075 -0.29426 -0.29226 -0.29032 -0.27670 -0.24896 -0.22790 -0.22210 -0.20976 -0.18969</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.10923 -0.06037 -0.04729 -0.03933 -0.01819 -0.01045 -0.00775 0.00376 0.02297 0.02890 0.04749 0.04939 0.06090 0.07252 0.08351 0.08714 0.08929 0.09259 0.09867 0.10915 0.12090 0.12265 0.13173 0.13672 0.14080 0.15204 0.15998 0.16019 0.16409 0.16969 0.17480 0.18015 0.18608 0.19563 0.20135 0.21206 0.21327 0.22167 0.22489 0.22828 0.23060 0.23825 0.24195 0.24585 0.25179 0.26052 0.27236 0.27284 0.27871 0.28194 0.29289 0.29379 0.30112 0.30599 0.31110 0.32168 0.32330 0.33120 0.33291 0.34513 0.34837 0.35332 0.35796 0.36059 0.36812 0.37368 0.37622 0.38280 0.39232 0.39301 0.39643 0.40000 0.40407 0.40620 0.41459 0.41749 0.42590 0.42838 0.44141 0.45306 0.45530 0.47610 0.47976 0.48653 0.49312 0.49971 0.50628 0.52343 0.53237 0.54629 0.56480 0.57518 0.58740 0.59403 0.59810 0.60271 0.61746 0.62310 0.62944 0.64113 0.64538 0.65974 0.70333 0.71998 0.73062 0.74158 0.74384 0.74958 0.75910 0.77901 0.79254 0.80253 0.80482 0.81105 0.81241 0.81462 0.83053 0.83265 0.84098 0.86225 0.89779 0.91027 0.92737 0.93383 0.93881 0.94805 0.95861 0.98380 0.98755 0.99663 1.01708 1.02616 1.03317 1.04839 1.05840 1.07219 1.08773 1.10880 1.11978 1.14230 1.14997 1.15834 1.17897 1.17975 1.21306 1.23213 1.29152 1.30302 1.34862 1.36457 1.39488 1.41476 1.46434 1.68985 1.72299 1.73449 1.74440 1.75270 22.24824 22.30585 22.43129 22.45173 22.47897 22.51766 22.53312 22.54170 22.56380 22.57187 22.60791 22.64091 22.66359 22.67935 22.68881 22.70933 22.75552 22.77432 31.49136 41.50454 41.51546 41.52472 41.54037 41.54754</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.266355 -0.261500 -0.262374 -0.249602 -0.239907 -0.009635 -0.239580 -0.566330 0.514530 0.134349 -0.506799 0.358083 0.205210 -0.423428 0.160935 -0.335520 0.192821 -0.445494 0.173072 -0.355759 -0.325924 -0.204103 -0.240254 -0.203387 0.297235 0.259221 0.268041 0.271759 0.270042 0.253594 0.264854 0.283311 0.260577 0.235500 0.241003 0.246289 0.245528</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O O N 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="24">-0.266355 -0.261500 -0.262374 -0.249602 -0.239907 -0.009635 0.057656 -0.039068 0.514530 0.134349 -0.235040 0.358083 0.205210 -0.153386 0.160935 -0.081927 0.192821 -0.180640 0.173072 -0.072448 -0.065347 0.272400 -0.240254 0.288430</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.62935379e+00 -1.71297357e+00 -9.22968817e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.66514194e+02 1.20069620e+01 1.85053014e+02 2.38151619e+00 -2.74008082e+00 2.01686037e+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">-8.8016 -4.5959 -0.0012 -0.0008 -0.0007 1.7915 12.1712 15.4525 20.1886</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">12.0001 15.1794 20.0360 29.2559 61.4415 69.0230 73.3150 92.9160 109.5456 122.5887 156.0517 179.1273 215.6383 218.2368 262.9021 274.8176 297.1470 312.8013 360.5984 379.1031 391.2747 413.4364 427.2900 434.7900 450.2592 500.1303 550.8206 563.4326 565.1293 599.0709 624.4601 632.4223 648.4084 676.9934 682.8667 721.9468 727.6513 733.2999 758.7330 781.0767 783.7234 824.5827 833.1212 836.0647 837.7988 866.2537 877.9995 884.5482 892.0712 940.5589 945.0901 963.6737 973.6172 974.2942 981.8106 1003.7441 1050.5809 1061.6418 1064.0101 1067.2195 1070.2724 1120.8537 1124.6821 1129.9386 1139.1174 1166.5718 1187.5776 1205.7401 1232.6615 1241.9411 1260.5438 1265.6204 1267.4543 1302.9191 1332.4491 1363.5694 1364.1526 1385.9731 1402.7244 1431.2958 1442.9487 1449.1717 1474.7677 1476.4081 1486.5159 1487.1600 1565.7901 1600.8207 1612.1260 1625.9083 1629.3990 2190.6287 2982.5792 3003.0012 3004.3658 3023.2647 3056.9545 3105.2656 3105.7738 3159.6423 3163.3267 3163.7413 3182.7430 3184.4427 3187.8055</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">4.6830 3.1708 4.6477 5.4660 6.8414 5.0266 3.5033 7.0600 9.8040 6.7227 6.6286 3.9405 6.2595 5.9598 5.9176 8.0363 7.2306 7.7758 7.2403 7.2121 5.4051 2.9727 4.2947 3.6183 5.9636 3.5732 6.5582 5.7332 6.9765 5.0983 4.4427 4.6259 6.7973 9.2706 9.7487 4.1776 4.3189 6.0602 6.0126 6.2230 6.0482 1.4430 6.6354 2.3604 2.3511 1.6087 1.6852 3.9653 3.2442 3.0323 1.3825 3.8322 6.6788 1.5934 3.0867 2.8777 3.1380 3.7534 1.4567 3.7379 1.4862 1.0370 1.1108 1.4570 1.3026 1.4043 1.3303 1.7148 1.5103 2.6742 1.9784 2.5747 1.3376 1.7117 1.8873 1.3629 1.2712 4.2649 3.5915 1.1803 3.9764 4.0183 2.0558 1.8342 1.3684 1.5295 8.8639 7.7222 7.7550 8.5448 8.3177 12.5553 1.0634 1.0816 1.0593 1.0536 1.0967 1.1192 1.1122 1.0899 1.0929 1.0894 1.0927 1.0964 1.0965</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0004 0.0004 0.0011 0.0028 0.0152 0.0141 0.0111 0.0359 0.0693 0.0595 0.0951 0.0745 0.1715 0.1672 0.2410 0.3576 0.3762 0.4483 0.5547 0.6107 0.4876 0.2994 0.4620 0.4030 0.7123 0.5266 1.1723 1.0723 1.3128 1.0780 1.0207 1.0901 1.6838 2.5034 2.6784 1.2829 1.3473 1.9200 2.0393 2.2369 2.1888 0.5781 2.7135 0.9721 0.9723 0.7112 0.7654 1.8280 1.5211 1.5805 0.7276 2.0968 3.7301 0.8912 1.7531 1.7082 2.0406 2.4925 0.9717 2.5083 1.0031 0.7676 0.8279 1.0960 0.9959 1.1260 1.1054 1.4688 1.3521 2.4302 1.8521 2.4299 1.2660 1.7121 1.9742 1.4931 1.3938 4.8269 4.1636 1.4246 4.8780 4.9721 2.6344 2.3556 1.7816 1.9931 12.8039 11.6594 11.8750 13.3090 13.0109 35.4990 5.5737 5.7466 5.6337 5.6736 6.0382 6.3586 6.3209 6.4107 6.4437 6.4244 6.5216 6.5509 6.5653</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">2.8264 6.2223 4.6726 0.1919 0.1618 9.2859 9.1245 7.5716 2.9896 2.9340 2.0782 6.4662 0.6825 0.1800 5.5084 1.2653 0.1064 2.7423 1.3858 14.8112 4.0147 3.8894 8.1016 4.2916 2.9728 0.1480 5.7823 5.2568 13.5105 3.8511 1.8992 36.0219 14.1179 0.1507 0.9300 7.1931 3.3377 2.6214 6.2476 16.2076 10.0452 51.3316 35.0270 20.4875 53.9834 31.3218 11.1627 8.0886 1.6667 41.9688 6.5480 43.0389 191.3929 18.8651 72.9307 0.6949 3.4712 23.5568 4.4752 69.1400 5.9637 0.0425 1.4854 16.2075 6.6220 8.9562 8.9884 8.9846 26.4949 153.2165 202.9478 436.4574 21.6307 29.6518 92.6775 11.6840 2.0251 10.2891 12.2358 17.1458 49.9950 83.4500 128.0084 65.7351 44.8392 53.7960 205.7533 11.7096 4.9459 21.7130 0.0789 19.9022 21.3732 18.0611 126.8279 111.8350 9.0123 24.0465 30.0598 0.9464 0.5448 0.2282 1.7713 3.0423 4.2078</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 8 8 7 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</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
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                        y3="2.846781"
                        z3="-0.278645"/>
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                        x3="4.843695"
                        y3="0.127268"
                        z3="-1.611781"/>
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                        x3="5.946371"
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                        z3="0.296081"/>
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                        x3="0.24158"
                        y3="-1.120247"
                        z3="2.289787"/>
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                        z3="1.324093"/>
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                        x3="6.097681"
                        y3="0.784243"
                        z3="-1.159056"/>
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                        id="a25"
                        x3="-1.528706"
                        y3="-2.310079"
                        z3="1.31061"/>
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                        id="a26"
                        x3="0.072204"
                        y3="-1.003488"
                        z3="-0.946338"/>
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                        x3="0.512328"
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                        z3="-0.351739"/>
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                        x3="-2.727545"
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                        z3="-2.009789"/>
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                        id="a29"
                        x3="-2.174741"
                        y3="-0.245891"
                        z3="2.277371"/>
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                        id="a30"
                        x3="-3.521527"
                        y3="1.893801"
                        z3="2.177401"/>
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                        id="a31"
                        x3="2.27137"
                        y3="-0.954265"
                        z3="-1.256406"/>
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                        x3="2.26904"
                        y3="0.050167"
                        z3="2.994135"/>
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                        x3="4.595492"
                        y3="1.064343"
                        z3="2.783255"/>
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                        x3="-6.061305"
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                        z3="-1.760378"/>
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                        id="a35"
                        x3="-4.716497"
                        y3="3.598694"
                        z3="-2.256907"/>
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                        id="a36"
                        x3="6.227933"
                        y3="1.73309"
                        z3="-1.705321"/>
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                        id="a37"
                        x3="6.941875"
                        y3="0.0866"
                        z3="-1.291163"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.1962999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H13NO5/c19-8-13(11-1-3-15-17(6-11)23-9-21-15)5-14(20)12-2-4-16-18(7-12)24-10-22-16/h1-4,6-7,13H,5,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,16,21,8,11,18,23,22,24,9,12,7,10,15,19,13,17,6,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OOOOO1N1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s9;s10;s1s11;s9;s2s13;s14s15;s3;s12s17;s4s17;s12;s19s20;s1s2;s6s7;s3s4;s7;s8;s8;s11;s14;s16;s18;s20;s21;s22;s22;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
