<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244684</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.94924"
                        y3="2.37217"
                        z3="-1.46998"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.58294"
                        y3="0.38682"
                        z3="2.74481"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.00612"
                        y3="1.62133"
                        z3="1.75726"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.36716"
                        y3="-1.94567"
                        z3="0.2205"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.47849"
                        y3="-2.72168"
                        z3="-0.49424"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.20989"
                        y3="-1.81056"
                        z3="-0.14022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.5945"
                        y3="0.19106"
                        z3="-0.78462"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.79746"
                        y3="1.04609"
                        z3="-0.56027"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.61262"
                        y3="1.32203"
                        z3="-0.97744"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1782"
                        y3="-0.08189"
                        z3="0.46491"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.31698"
                        y3="-0.25124"
                        z3="-0.54323"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.93703"
                        y3="-0.58125"
                        z3="-1.89877"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.60215"
                        y3="2.13425"
                        z3="-0.17798"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.65017"
                        y3="-0.44264"
                        z3="-0.15162"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.10013"
                        y3="-1.13345"
                        z3="0.58787"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.92748"
                        y3="1.92684"
                        z3="0.2192"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.85349"
                        y3="-1.63104"
                        z3="-1.76818"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.46136"
                        y3="0.63854"
                        z3="0.23429"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.4328"
                        y3="-1.90775"
                        z3="-0.52665"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.82862"
                        y3="0.73885"
                        z3="1.6482"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.70649"
                        y3="-1.11644"
                        z3="-0.83115"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.4984"
                        y3="-0.36038"
                        z3="-2.87367"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.17587"
                        y3="3.14459"
                        z3="-0.19103"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.55563"
                        y3="-1.33975"
                        z3="1.5623"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.5441"
                        y3="2.77548"
                        z3="0.52037"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.11643"
                        y3="-2.23223"
                        z3="-2.6406"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.49801"
                        y3="0.45758"
                        z3="0.54169"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.14695"
                        y3="-2.72603"
                        z3="-0.42593"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.35802"
                        y3="0.93736"
                        z3="3.54616"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C14H9NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.15349999999984</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/C14H9NO5/c16-13(9-4-3-5-10(8-9)15(19)20)11-6-1-2-7-12(11)14(17)18/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,16,13,18,12,15,11,8,14,7,10,9,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:29O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;;;s1s7s8;s7;s8;s7;s8;s6s11;s10;s13;s12;s14s16;s15s17;s2s3s10;s11;s12;s13;s15;s16;s17;s18;s19;s2;/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-31861.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=000244684.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">000244684</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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="29">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 5 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 20 29 20 6 6 14 9 10 12 9 11 13 15 20 14 21 17 22 16 23 18 19 24 18 25 19 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2078 1.3768 0.9979 1.2113 1.2197 1.2208 1.4781 1.5101 1.4059 1.3983 1.4962 1.3976 1.4063 1.4039 1.4819 1.4026 1.0973 1.3996 1.0916 1.399 1.0967 1.4057 1.3973 1.0952 1.3946 1.0914 1.3977 1.0916 1.0963 1.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">20 4 4 5 9 9 10 9 9 11 1 1 7 7 7 15 8 8 14 7 7 17 8 8 16 6 6 11 10 10 19 13 13 18 12 12 19 14 14 16 15 15 17 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">29 5 14 14 10 12 12 11 13 13 7 8 8 15 20 20 14 21 21 17 22 22 16 23 23 11 18 18 19 24 24 18 25 25 19 26 26 16 27 27 17 28 28 3 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">112.0283 124.8576 117.6522 117.4902 121.9278 118.1127 119.9505 121.6642 118.1873 120.1485 121.4699 122.4627 116.0443 119.7304 120.2799 119.9891 118.9071 121.4589 119.6338 120.0218 120.0944 119.8808 120.2987 119.1569 120.5438 119.2342 119.4194 121.346 120.1044 119.4808 120.4148 120.1768 119.8871 119.9359 120.1827 119.7493 120.0678 119.1196 119.7157 121.1647 120.0083 119.8651 120.1263 119.1182 111.4169 129.464</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">29 29 4 4 5 5 10 10 12 12 9 9 12 12 9 9 10 10 11 11 13 13 9 9 13 13 9 9 11 11 7 7 20 20 7 7 15 15 8 8 21 21 7 7 22 22 8 8 23 23 6 6 11 11 10 10 24 24 13 13 25 25 12 12 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">20 20 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 20 20 20 20 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">3 10 11 18 11 18 1 8 1 8 15 20 15 20 17 22 17 22 1 7 1 7 14 21 14 21 16 23 16 23 19 24 19 24 2 3 2 3 6 18 6 18 19 26 19 26 18 25 18 25 16 27 16 27 17 28 17 28 14 27 14 27 15 28 15 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-0.6011 179.7121 179.1397 -0.6249 -0.9248 179.3105 101.1075 -80.6008 -77.8007 100.4911 -179.1043 0.6233 -0.2158 179.5118 179.3636 -0.0071 0.4331 -178.9376 151.9743 -26.2988 -28.1066 153.6203 -179.5243 0.3034 0.5581 -179.6141 179.9581 -0.3259 -0.1216 179.5945 -0.1893 179.7384 -179.9177 0.01 -175.0346 5.3198 4.6922 -174.9534 179.5668 -0.6733 -0.2642 179.4957 -0.2463 179.8965 179.1258 -0.7314 -0.2188 179.6269 -179.9309 -0.0852 -179.9006 0.1507 0.3399 -179.6088 0.3771 -179.787 -179.55 0.2859 0.1109 -179.9411 -179.7348 0.2132 -0.1597 -179.9952 179.697 -0.1384</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">152</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9591 NPrTT= 50533 LenC2= 8541 LenP2D= 28278.</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= 218 RedAO= T EigKep= 5.99D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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 14 out of a maximum of 152</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="81">0.00136 0.00613 0.00668 0.01199 0.01612 0.01627 0.01687 0.01785 0.01993 0.02029 0.02039 0.02062 0.02072 0.02087 0.02089 0.02097 0.02102 0.02106 0.02111 0.02116 0.02123 0.02132 0.03262 0.04176 0.06160 0.09367 0.15540 0.15892 0.15963 0.15998 0.15999 0.16001 0.16004 0.16014 0.16032 0.18860 0.21973 0.22025 0.22637 0.22912 0.23577 0.24267 0.24565 0.24886 0.24989 0.25001 0.25017 0.25322 0.25437 0.27973 0.30655 0.32477 0.33835 0.33980 0.34053 0.34107 0.34145 0.34474 0.34624 0.34652 0.34691 0.34760 0.35651 0.41273 0.41703 0.41909 0.43310 0.44439 0.44970 0.45421 0.45702 0.45787 0.45944 0.46688 0.47061 0.48183 0.50398 0.64446 0.95118 0.96556 0.99454</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.26408703D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00144303 0.00000072</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000058 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">2.38997 2.64479 1.87957 2.37436 2.43916 2.43991 2.80877 2.86879 2.69635 2.67527 2.84235 2.67074 2.68544 2.68117 2.81070 2.66305 2.06678 2.66919 2.06864 2.66344 2.06852 2.66717 2.66284 2.06569 2.66811 2.06814 2.67244 2.06954 2.06585 2.06875 1.90218 2.16520 2.05889 2.05910 2.16789 2.03977 2.07537 2.12625 2.06811 2.08817 2.08497 2.10740 2.08545 2.09533 2.08379 2.10208 2.07168 2.13016 2.08128 2.10766 2.07649 2.09903 2.10468 2.06069 2.11781 2.07184 2.07441 2.13694 2.10114 2.07117 2.11080 2.09997 2.09519 2.08803 2.09650 2.08922 2.09746 2.06490 2.08589 2.13239 2.08983 2.09457 2.09870 2.12238 1.97040 2.19032 -0.00443 3.12315 3.13446 -0.00660 -0.00499 3.13713 2.06423 -1.18764 -1.05812 1.97319 3.13264 -0.07623 -0.02856 3.04576 -3.12746 0.01364 0.03230 -3.10978 2.82617 -0.20369 -0.27642 2.97690 -3.10505 0.02510 -0.00290 3.12726 3.11203 -0.03276 0.00856 -3.13623 0.00332 3.13147 -3.07029 0.05786 3.06367 -0.09259 -0.14546 2.98147 3.13801 -0.00413 0.00753 -3.13461 -0.01069 3.13286 3.13140 -0.00823 -0.00728 3.13203 3.13762 -0.00625 -3.13672 0.00316 0.00542 -3.13789 0.01865 -3.13756 -3.10919 0.01778 0.00036 -3.13948 -3.13897 0.00438 -0.01508 3.14117 3.12454 -0.00239</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">-0.00018 0.00000 0.00003 0.00001 0.00003 0.00006 0.00000 -0.00005 0.00005 -0.00009 0.00001 -0.00002 -0.00003 -0.00002 -0.00006 0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00007 0.00003 0.00004 -0.00010 0.00010 0.00001 -0.00002 0.00001 0.00002 0.00005 0.00004 -0.00008 -0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00009 0.00004 0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">-0.00007 -0.00002 0.00006 0.00002 0.00013 0.00014 0.00008 -0.00024 0.00003 -0.00014 0.00005 0.00003 -0.00006 -0.00008 -0.00020 0.00000 -0.00007 -0.00003 -0.00002 -0.00011 0.00000 -0.00015 -0.00002 0.00002 0.00008 0.00000 -0.00010 -0.00002 -0.00003 -0.00002 -0.00013 -0.00007 0.00005 0.00002 -0.00029 0.00030 -0.00001 -0.00008 0.00001 0.00006 0.00022 0.00001 -0.00022 0.00000 0.00012 -0.00012 -0.00023 0.00017 0.00006 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00003 -0.00016 -0.00011 0.00027 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00015 0.00007 0.00008 -0.00002 0.00004 -0.00002 -0.00028 0.00004 0.00024 -0.00009 -0.00024 -0.00056 -0.00058 -0.00039 -0.00041 0.00127 0.00137 0.00104 0.00113 -0.00016 -0.00024 0.00008 0.00000 0.00015 0.00018 -0.00006 -0.00003 -0.00083 -0.00093 -0.00068 -0.00078 0.00024 0.00035 0.00008 0.00020 -0.00013 -0.00007 0.00002 0.00008 -0.00007 -0.00005 0.00000 0.00002 -0.00023 -0.00039 -0.00030 -0.00046 -0.00012 -0.00010 -0.00024 -0.00021 0.00003 0.00001 0.00001 -0.00002 -0.00011 -0.00016 -0.00017 -0.00023 0.00003 -0.00008 0.00001 -0.00010 0.00004 0.00010 0.00002 0.00008 0.00009 0.00021 0.00015 0.00026 -0.00002 -0.00008 0.00001 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">-0.00017 0.00006 0.00001 -0.00001 -0.00007 -0.00004 -0.00002 0.00000 0.00015 -0.00012 0.00008 -0.00006 -0.00003 0.00002 -0.00005 0.00010 0.00002 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00008 -0.00018 0.00008 0.00011 -0.00023 0.00020 0.00003 -0.00002 0.00001 0.00001 0.00009 0.00005 -0.00019 -0.00007 0.00014 -0.00008 0.00005 0.00006 -0.00011 0.00001 0.00006 -0.00007 0.00001 -0.00004 0.00003 0.00006 0.00005 -0.00011 0.00002 0.00004 -0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00004 0.00006 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00016 0.00011 0.00005 0.00009 -0.00010 0.00007 0.00013 -0.00029 -0.00023 0.00048 -0.00004 0.00024 -0.00028 -0.00024 -0.00036 0.00000 -0.00011 0.00021 0.00002 -0.00002 -0.00020 -0.00065 -0.00013 -0.00065 -0.00013 -0.00010 -0.00008 -0.00010 -0.00008 0.00002 0.00006 0.00003 0.00007 0.00002 -0.00001 0.00013 0.00011 -0.00044 -0.00064 -0.00056 -0.00076 0.00016 0.00010 0.00014 0.00007 0.00001 -0.00001 0.00019 0.00018 0.00006 0.00005 0.00002 0.00001 -0.00008 0.00003 -0.00001 0.00010 -0.00004 -0.00006 -0.00001 -0.00003 -0.00006 -0.00018 -0.00006 -0.00017 0.00002 0.00004 0.00004 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">-0.00025 0.00004 0.00008 0.00001 0.00005 0.00010 0.00006 -0.00024 0.00018 -0.00026 0.00013 -0.00003 -0.00010 -0.00007 -0.00025 0.00010 -0.00005 0.00000 0.00000 -0.00015 0.00002 -0.00014 -0.00001 0.00001 0.00011 -0.00002 -0.00015 -0.00002 -0.00003 -0.00002 -0.00005 -0.00025 0.00012 0.00013 -0.00052 0.00051 0.00002 -0.00010 0.00002 0.00007 0.00031 0.00006 -0.00041 -0.00008 0.00026 -0.00020 -0.00018 0.00023 -0.00005 0.00002 0.00004 -0.00006 0.00006 -0.00006 0.00000 -0.00010 -0.00006 0.00016 0.00002 0.00001 -0.00004 -0.00002 0.00003 -0.00001 0.00003 -0.00004 0.00002 -0.00009 0.00003 0.00005 -0.00001 0.00002 -0.00001 -0.00043 0.00015 0.00028 0.00001 -0.00033 -0.00048 -0.00045 -0.00068 -0.00064 0.00175 0.00133 0.00128 0.00085 -0.00041 -0.00060 0.00008 -0.00011 0.00036 0.00021 -0.00008 -0.00024 -0.00148 -0.00106 -0.00133 -0.00091 0.00014 0.00028 -0.00002 0.00012 -0.00011 -0.00001 0.00004 0.00015 -0.00004 -0.00006 0.00014 0.00013 -0.00067 -0.00103 -0.00086 -0.00122 0.00004 0.00000 -0.00010 -0.00014 0.00004 0.00000 0.00020 0.00015 -0.00005 -0.00011 -0.00016 -0.00022 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00004 0.00001 0.00005 0.00003 0.00003 0.00009 0.00009 0.00000 -0.00004 0.00004 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">2.38972 2.64483 1.87965 2.37438 2.43921 2.44001 2.80883 2.86855 2.69654 2.67501 2.84247 2.67071 2.68535 2.68111 2.81045 2.66315 2.06673 2.66919 2.06864 2.66329 2.06854 2.66703 2.66283 2.06570 2.66822 2.06813 2.67230 2.06952 2.06582 2.06872 1.90213 2.16495 2.05901 2.05922 2.16737 2.04028 2.07539 2.12615 2.06813 2.08824 2.08528 2.10746 2.08504 2.09526 2.08405 2.10188 2.07150 2.13040 2.08123 2.10768 2.07653 2.09897 2.10474 2.06063 2.11781 2.07174 2.07435 2.13709 2.10116 2.07118 2.11077 2.09994 2.09522 2.08802 2.09653 2.08917 2.09748 2.06481 2.08593 2.13244 2.08982 2.09459 2.09869 2.12194 1.97054 2.19060 -0.00442 3.12282 3.13398 -0.00705 -0.00567 3.13649 2.06598 -1.18631 -1.05685 1.97404 3.13223 -0.07683 -0.02848 3.04564 -3.12710 0.01384 0.03222 -3.11002 2.82470 -0.20476 -0.27774 2.97599 -3.10491 0.02538 -0.00291 3.12738 3.11192 -0.03277 0.00861 -3.13608 0.00327 3.13141 -3.07015 0.05799 3.06300 -0.09362 -0.14632 2.98024 3.13805 -0.00413 0.00743 -3.13475 -0.01064 3.13286 3.13160 -0.00808 -0.00733 3.13192 3.13746 -0.00647 -3.13677 0.00311 0.00541 -3.13789 0.01866 -3.13752 -3.10918 0.01783 0.00039 -3.13945 -3.13888 0.00447 -0.01508 3.14113 3.12459 -0.00238</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000183 0.000030 0.005576 0.001443</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.574314e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 5 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 20 29 20 6 6 14 9 10 12 9 11 13 15 20 14 21 17 22 16 23 18 19 24 18 25 19 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2647 1.3996 0.9946 1.2565 1.2907 1.2911 1.4863 1.5181 1.4268 1.4157 1.5041 1.4133 1.4211 1.4188 1.4874 1.4092 1.0937 1.4125 1.0947 1.4094 1.0946 1.4114 1.4091 1.0931 1.4119 1.0944 1.4142 1.0952 1.0932 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">20 4 4 5 9 9 10 9 9 11 1 1 7 7 7 15 8 8 14 7 7 17 8 8 16 6 6 11 10 10 19 13 13 18 12 12 19 14 14 16 15 15 17 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">29 5 14 14 10 12 12 11 13 13 7 8 8 15 20 20 14 21 21 17 22 22 16 23 23 11 18 18 19 24 24 18 25 25 19 26 26 16 27 27 17 28 28 3 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">108.9872 124.0569 117.9655 117.9775 124.2108 116.8702 118.91 121.8251 118.494 119.6434 119.4597 120.7452 119.4876 120.0537 119.3923 120.4405 118.6986 122.0495 119.2488 120.7601 118.9743 120.2657 120.5892 118.069 121.3415 118.7076 118.855 122.4374 120.3864 118.6691 120.94 120.3192 120.0457 119.635 120.1208 119.7034 120.1757 118.3101 119.513 122.1768 119.7382 120.01 120.2465 121.6031 112.8955 125.4959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">29 29 4 4 5 5 10 10 12 12 9 9 12 12 9 9 10 10 11 11 13 13 9 9 13 13 9 9 11 11 7 7 20 20 7 7 15 15 8 8 21 21 7 7 22 22 8 8 23 23 6 6 11 11 10 10 24 24 13 13 25 25 12 12 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">20 20 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 20 20 20 20 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">3 10 11 18 11 18 1 8 1 8 15 20 15 20 17 22 17 22 1 7 1 7 14 21 14 21 16 23 16 23 19 24 19 24 2 3 2 3 6 18 6 18 19 26 19 26 18 25 18 25 16 27 16 27 17 28 17 28 14 27 14 27 15 28 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-0.2537 178.9432 179.5916 -0.3781 -0.2858 179.7445 118.2716 -68.0467 -60.6261 113.0556 179.4868 -4.3677 -1.6364 174.509 -179.1904 0.7814 1.8509 -178.1773 161.9279 -11.6708 -15.8376 170.5637 -177.9064 1.4382 -0.166 179.1786 178.3062 -1.8771 0.4906 -179.6927 0.1902 179.42 -175.9144 3.3154 175.5353 -5.3049 -8.3344 170.8254 179.795 -0.2365 0.4317 -179.5998 -0.6124 179.4998 179.4161 -0.4716 -0.4172 179.4524 179.7722 -0.3583 -179.721 0.1809 0.3104 -179.7876 1.0688 -179.7689 -178.1434 1.0189 0.0204 -179.8788 -179.8497 0.2511 -0.8641 179.9756 179.0231</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.949242"
                                 y3="2.372167"
                                 z3="-1.469978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.582939"
                                 y3="0.386822"
                                 z3="2.744808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.006123"
                                 y3="1.621328"
                                 z3="1.757263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.367163"
                                 y3="-1.945666"
                                 z3="0.220501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.478494"
                                 y3="-2.721676"
                                 z3="-0.494235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.209893"
                                 y3="-1.810563"
                                 z3="-0.140218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.594498"
                                 y3="0.19106"
                                 z3="-0.784619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.797462"
                                 y3="1.046087"
                                 z3="-0.560267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.612622"
                                 y3="1.322032"
                                 z3="-0.977443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.178198"
                                 y3="-0.081886"
                                 z3="0.464907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.316977"
                                 y3="-0.251238"
                                 z3="-0.543226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.937034"
                                 y3="-0.58125"
                                 z3="-1.898774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.60215"
                                 y3="2.134251"
                                 z3="-0.17798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.650172"
                                 y3="-0.442636"
                                 z3="-0.151615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.100135"
                                 y3="-1.133448"
                                 z3="0.587865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.927483"
                                 y3="1.926839"
                                 z3="0.219203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.853487"
                                 y3="-1.631043"
                                 z3="-1.768177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.46136"
                                 y3="0.638544"
                                 z3="0.23429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.432799"
                                 y3="-1.907753"
                                 z3="-0.526646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.828615"
                                 y3="0.738851"
                                 z3="1.648201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.706492"
                                 y3="-1.116435"
                                 z3="-0.831149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.4984"
                                 y3="-0.360377"
                                 z3="-2.873668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.175865"
                                 y3="3.144591"
                                 z3="-0.191028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.55563"
                                 y3="-1.339753"
                                 z3="1.562297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.544103"
                                 y3="2.775475"
                                 z3="0.520368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.116433"
                                 y3="-2.232226"
                                 z3="-2.6406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.498011"
                                 y3="0.457578"
                                 z3="0.541688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.146949"
                                 y3="-2.726034"
                                 z3="-0.425932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.358019"
                                 y3="0.937362"
                                 z3="3.546164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H9NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15349999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9NO5/c16-13(9-4-3-5-10(8-9)15(19)20)11-6-1-2-7-12(11)14(17)18/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,16,13,18,12,15,11,8,14,7,10,9,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:29O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;;;s1s7s8;s7;s8;s7;s8;s6s11;s10;s13;s12;s14s16;s15s17;s2s3s10;s11;s12;s13;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4946559 0.2450194 0.2149711</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     </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="218">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</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-23.5354 1.9128 7.8955</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4462 -10.3155 9.8692 -23.5354 1.9128 7.8955</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">54.2039 23.9192 53.8066 29.5840 35.7239 18.0814 30.2098 -6.6634 21.9355 16.7123</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4403.3307 -1691.7001 -815.6032 -333.3015 -27.9717 -183.3489 -75.0625 40.6777 -17.6057 -983.1638 -830.3323 -450.9503 39.9329 -17.8851 19.5547</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>
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                                 x3="0.934653"
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                                 z3="-1.590246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.149619"
                                 y3="-0.212236"
                                 z3="2.838789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.967133"
                                 y3="1.456281"
                                 z3="1.744139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-4.358605"
                                 y3="-1.847351"
                                 z3="0.81335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-2.279291"
                                 y3="-2.70013"
                                 z3="0.427495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.11814"
                                 y3="-1.720018"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.646538"
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                                 z3="-0.824741">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-2.624235"
                                 y3="-0.360411"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.381685"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-3.526826"
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                                 x3="3.569731"
                                 y3="-1.867133"
                                 z3="-0.711418">
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                                 x3="1.823372"
                                 y3="0.046569"
                                 z3="-2.978746">
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                           </atom>
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                                 id="a23"
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                                 y3="3.180565"
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                           </atom>
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                                 id="a25"
                                 x3="-3.727452"
                                 y3="2.865675"
                                 z3="-0.11707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.503291"
                                 y3="-1.812077"
                                 z3="-2.890602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.566677"
                                 y3="0.546843"
                                 z3="0.471824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.305452"
                                 y3="-2.676621"
                                 z3="-0.668002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.832014"
                                 y3="0.290005"
                                 z3="3.636386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H9NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15349999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9NO5/c16-13(9-4-3-5-10(8-9)15(19)20)11-6-1-2-7-12(11)14(17)18/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,16,13,18,12,15,11,8,14,7,10,9,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:29O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;;;s1s7s8;s7;s8;s7;s8;s6s11;s10;s13;s12;s14s16;s15s17;s2s3s10;s11;s12;s13;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.281564 0.000000 3.464401 2.319586 0.000000 7.197299 7.009493 6.335917 0.000000 6.353766 5.623095 5.435860 2.280277 0.000000 6.136146 5.965412 5.326927 1.290748 1.291145 0.000000 2.406791 3.724022 2.927358 6.561413 5.055110 5.310319 0.000000 2.409729 4.677617 2.918728 4.809586 4.183335 3.784018 2.610531 0.000000 1.264715 4.398965 2.753716 6.172351 5.161528 5.041017 1.518098 1.504105 0.000000 3.534566 2.406398 2.441547 6.689675 5.042108 5.446990 1.426849 3.364415 2.603124 0.000000 3.673085 4.587765 3.407527 3.648316 2.770614 2.491454 3.009984 1.413297 2.549838 3.458209 0.000000 3.028414 4.853716 4.333310 7.270790 5.596130 6.005845 1.415691 3.606141 2.500303 2.448089 3.880540 0.000000 2.851368 5.642738 3.571156 5.015918 5.016074 4.279204 3.891413 1.421076 2.514200 4.633556 2.450220 4.857123 0.000000 4.821964 5.486670 4.333195 2.382128 2.382609 1.486337 4.417402 2.428192 3.825077 4.760254 1.409226 5.253065 2.792877 0.000000 4.743906 2.757535 3.692154 7.469505 5.543967 6.215644 2.465088 4.671794 3.887590 1.418815 4.541779 2.822045 5.999630 5.792735 0.000000 4.252298 6.392094 4.471904 4.185422 4.806039 3.782399 5.065428 2.458543 3.818613 5.672666 2.837383 6.014946 1.409431 2.423973 6.990633 0.000000 4.378630 5.033525 5.138266 7.987721 6.047015 6.704812 2.458589 4.844234 3.817111 2.828382 4.865925 1.412475 6.168875 6.198098 2.441827 7.265189 0.000000 5.084389 6.335850 4.812972 2.774434 3.652108 2.495208 5.294154 2.845357 4.348335 5.740401 2.472181 6.195653 2.447266 1.411405 6.916647 1.411902 7.292556 0.000000 5.088175 4.166458 4.883478 8.073650 6.016815 6.794774 2.846237 5.280492 4.362179 2.453817 5.142100 2.449457 6.653635 6.430994 1.409113 7.689115 1.414195 7.607642 0.000000 3.894571 1.399563 1.256459 6.507795 5.195063 5.389127 2.516202 3.402850 3.012203 1.487359 3.564403 3.805904 4.401356 4.638045 2.522618 5.310382 4.313377 5.425030 3.815177 0.000000 4.037637 4.232947 3.591331 3.962192 2.415901 2.680436 2.678747 2.198645 2.808971 2.946218 1.093692 3.382627 3.456251 2.165227 3.777060 3.930515 4.122121 3.449119 4.286790 3.353469 0.000000 2.870046 5.832421 5.002607 7.495583 5.998223 6.285135 2.168853 3.726745 2.661854 3.437375 4.153100 1.094677 4.803652 5.446437 3.916625 5.965246 2.179910 6.252161 3.442790 4.679860 3.834962 0.000000 2.511746 6.047565 3.811565 6.092218 6.081195 5.373486 4.178334 2.163678 2.677724 5.001593 3.429060 5.098093 1.094614 3.887197 6.394524 2.188514 6.465861 3.447126 7.020819 4.754578 4.349107 4.946911 0.000000 5.637507 2.366449 3.967865 7.829266 5.909481 6.632119 3.446457 5.424851 4.765934 2.167038 5.200756 3.914817 6.702694 6.335756 1.093115 7.610876 3.439647 7.464541 2.182747 2.716858 4.435269 5.009265 7.122400 0.000000 4.911837 7.262961 5.243054 4.845270 5.776842 4.664380 6.028095 3.449210 4.688095 6.651736 3.931782 6.972140 2.174596 3.419064 8.001725 1.094414 8.263914 2.172403 8.717890 6.199591 5.024911 6.851876 2.526780 8.607749 0.000000 5.098626 6.100642 6.212494 8.690794 6.725820 7.430571 3.446331 5.696000 4.674448 3.923503 5.702309 2.174267 6.980981 6.987774 3.435815 8.064017 1.095154 8.081409 2.180892 5.408095 4.952358 2.506882 7.248796 4.349610 9.047512 0.000000 6.159206 7.161519 5.750558 2.427364 3.972019 2.690164 6.355060 3.938103 5.441313 6.739198 3.450227 7.232699 3.450811 2.169640 7.867557 2.198292 8.287495 1.093203 8.569042 6.362620 4.330042 7.279385 4.371737 8.357221 2.535365 9.055097 0.000000 6.159822 4.797749 5.834696 8.828816 6.675291 7.572511 3.940961 6.347303 5.456656 3.445154 6.116737 3.442459 7.731502 7.350901 2.174191 8.734048 2.181302 8.580997 1.094733 4.694210 5.193412 4.349256 8.114682 2.518736 9.774872 2.516119 9.508133 0.000000 5.705942 0.994626 2.385125 7.131731 6.011715 6.205354 4.465412 5.008928 4.890201 3.261482 4.973161 5.694317 5.772428 5.702355 3.746294 6.409400 5.980868 6.389089 5.155221 1.963129 4.789399 6.619616 6.142449 3.323227 7.185414 7.057867 7.143086 5.783297 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4862918 0.2409687 0.2176470</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= 214 215 215 215 215 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9591 NPrTT= 50533 LenC2= 8534 LenP2D= 28162.</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= 218 RedAO= T EigKep= 6.60D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 217 217 217 217 217 MxSgAt= 29 MxSgA2= 29.</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">-968.016989077315</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.369191319042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.647797758274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.775319436433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.593871882609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.257484718394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.482165281961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.423562981381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166078262987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.450678877490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027115896108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.468577864537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017898987048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.474623758577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006045894040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.475709778950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001086020373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.475762179706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052400755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.475822127578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059947872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.475840242787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018115210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.475851453444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011210656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.475948616636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097163193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.475946863274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001753362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.475949292141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002428867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.475949266746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.475949299878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.475949329977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.475949330870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.475949331016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.475949331015</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">-968.475949331</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.653508437305e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.200368779214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.798591280441e+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=290339672.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163796 IEndB=      163796 NGot=   939524096 MDV=   654436045</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436045 LenY=   654388080</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=  23871 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">9.39192088e-01 1.88293323e-01 4.40508916e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021249847 0.069074648 -0.032502635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018919234 -0.011259309 0.021072248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049904071 0.049731980 -0.008291446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.091843539 -0.008717182 0.029045362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058837935 -0.070421357 -0.027983529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026638952 0.063599129 -0.001182635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006119024 0.006498840 -0.002986341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003407992 0.005209901 -0.000475498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019428918 -0.060954473 0.030348556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001241771 0.002179690 0.006202857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002266246 -0.013762811 -0.001223335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000737803 0.000362089 -0.008993812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000367279 0.012049148 -0.001001337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004042595 0.012497135 0.000344236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007690808 -0.005215032 0.009780772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001099851 0.010884344 0.001358537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001874578 -0.005829939 -0.010896514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013433115 -0.010419060 0.002841870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007547975 -0.007976684 0.003560193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033887477 -0.034981814 0.001504285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001937070 0.001303196 0.000889817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001359212 0.001005787 -0.001804570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000724898 -0.002036297 -0.000299884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001233121 0.001347369 -0.001405721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001416269 0.001316280 0.000888143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000490895 -0.001389589 -0.002022482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001760739 -0.000984845 -0.000653822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001759183 -0.002110374 0.000239923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001712871 -0.001000771 -0.006353237</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.091843539</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022665062</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">-968.500621203595</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500724384006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103180411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500722783256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001600750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500725110312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002327056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500720649418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004460895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500715111400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005538018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500721009900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005898500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500721071888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500721157993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500721177296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500721177631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500721177680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500721177710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-968.500721178</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.640925187134e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.170767679516e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.784654781443e+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=290339672.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163796 IEndB=      163796 NGot=   939524096 MDV=   654436045</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436045 LenY=   654388080</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=  23871 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="218">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-18.828846 -18.807052 -18.806995 -18.785513 -18.774694 -14.217659 -10.057897 -10.013987 -9.985299 -9.956884 -9.952873 -9.950347 -9.949548 -9.948956 -9.942517 -9.941553 -9.940924 -9.939432 -9.938925 -9.937558 -1.116385 -1.035600 -0.970620 -0.961068 -0.954446 -0.827837 -0.815448 -0.752317 -0.733433 -0.725008 -0.712507 -0.651415 -0.635759 -0.612633 -0.585339 -0.572352 -0.552786 -0.519264 -0.508196 -0.486855 -0.475205 -0.466622 -0.463088 -0.453922 -0.439262 -0.434731 -0.429691 -0.426921 -0.421832 -0.413629 -0.409861 -0.386859 -0.376721 -0.362441 -0.357389 -0.349561 -0.348560 -0.346045 -0.336174 -0.335197 -0.295347 -0.276166 -0.266962 -0.265067 -0.263600 -0.261491 -0.259908 -0.250434 -0.244967 -0.222284 -0.145168 -0.120331 -0.107587 -0.071128 -0.060378 -0.023082 -0.019830 0.023675 0.048961 0.073296 0.081865 0.083015 0.103303 0.110731 0.112026 0.118449 0.126336 0.129845 0.132875 0.137856 0.144493 0.160455 0.163803 0.181707 0.189304 0.199980 0.203513 0.208238 0.214619 0.226990 0.232270 0.242733 0.258635 0.261794 0.267999 0.268363 0.273923 0.283515 0.291208 0.301716 0.310167 0.321394 0.327204 0.329781 0.331699 0.336772 0.347589 0.349279 0.357790 0.360956 0.365715 0.374753 0.378649 0.382454 0.390195 0.396470 0.401336 0.411168 0.414882 0.426211 0.437907 0.450119 0.461766 0.470326 0.483336 0.485811 0.494113 0.505332 0.519193 0.529860 0.540880 0.542215 0.550647 0.579999 0.583899 0.588643 0.596168 0.602373 0.614395 0.621325 0.638728 0.660131 0.662262 0.667847 0.674294 0.683534 0.700847 0.721465 0.728162 0.747211 0.769566 0.778433 0.803065 0.807861 0.816321 0.821894 0.860879 0.879618 0.896126 0.896854 0.919640 0.928677 0.936546 0.952706 0.974156 0.983194 1.006575 1.022557 1.030380 1.074001 1.091797 1.105309 1.128182 1.138472 1.166159 1.189833 1.223110 1.253192 1.297787 1.336930 1.371862 1.447637 1.459624 1.539441 1.621628 1.669003 1.739322 1.745962 22.222842 22.378332 22.467531 22.523795 22.526619 22.548233 22.557254 22.596735 22.635435 22.659322 22.670787 22.675140 22.745998 22.755635 31.338113 41.441731 41.450305 41.518226 41.547780 41.554777</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="218">29.116020 29.116651 29.116936 29.116633 29.116764 22.046789 15.955768 15.954770 15.954009 15.953218 15.952640 15.953120 15.954205 15.952590 15.955127 15.954319 15.955604 15.954008 15.954453 15.955570 2.498251 2.506011 2.614025 2.819756 2.848137 1.592829 1.532835 1.840302 1.641461 1.659804 1.657195 1.994142 1.751411 1.671186 1.516562 1.611456 1.704944 2.019178 1.490042 1.611378 1.707280 1.824698 1.674119 1.727836 1.639369 1.814988 2.054815 1.608250 1.311776 1.467373 1.412438 2.015974 1.396115 1.860839 1.359535 1.531070 1.588993 1.386562 1.658831 1.532939 2.324129 2.320044 1.359964 1.774893 2.317405 1.355494 1.282917 2.225542 2.583091 2.358878 2.412852 1.921597 1.806471 1.454391 1.678463 1.955634 1.920329 1.595769 2.741125 1.831873 1.771473 1.576727 1.889603 1.382962 1.293643 1.238472 1.495355 1.812767 1.613896 1.818768 1.816330 2.214916 1.659010 2.106445 1.546544 1.491986 1.540931 1.854684 1.291928 1.459837 1.612361 1.438120 2.025139 1.414211 1.518461 1.404115 2.017559 1.549230 2.100944 1.447630 1.826227 1.850399 1.847163 1.669337 1.779180 1.624357 1.926609 1.624975 1.573505 1.496782 1.870717 1.941376 2.100252 2.076236 1.999122 1.979948 2.196288 2.028696 1.818755 2.364829 1.832730 1.973182 2.223388 1.915151 2.335595 2.278297 2.137810 2.155988 2.326033 2.187942 2.414007 2.010153 2.427471 2.452817 2.570186 2.396139 2.954475 2.648262 2.484578 2.116890 2.120219 2.561552 2.431377 2.604668 2.612923 2.452525 2.609353 2.500937 2.346626 2.503095 2.602824 2.426053 2.576619 2.743561 2.357568 2.679786 2.589064 2.695040 2.818275 2.872363 2.737912 2.814765 2.822715 2.813144 2.931537 2.843921 2.861348 2.932868 2.893177 2.897039 3.088424 2.849407 2.908602 2.741916 2.658664 2.977024 2.920870 2.727225 2.729184 2.892210 3.854681 3.051422 2.955795 4.842044 4.793175 5.134142 5.338016 5.305185 57.411760 57.405994 57.405296 57.411201 57.407780 57.404385 57.405105 57.401563 57.392633 57.392897 57.397243 57.399816 57.382820 57.385378 80.066763 105.851790 105.852202 105.842885 105.838739 105.840258</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.640925187134D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3893.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T05:44:17.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.135992 -0.443251 -0.215001 -0.181781 -0.182271 0.031020 0.268062 0.417648 -0.044638 0.065323 -0.497332 -0.359808 -0.362466 0.341923 -0.325747 -0.193298 -0.228290 -0.374043 -0.219197 0.102689 0.298511 0.264117 0.275930 0.286585 0.245913 0.244628 0.286764 0.243286 0.390717</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="65">-14.21766 -10.05790 -10.01399 -9.98530 -9.95688 -9.95287 -9.95035 -9.94955 -9.94896 -9.94252 -9.94155 -9.94092 -9.93943 -9.93893 -9.93756 -1.11638 -1.03560 -0.97062 -0.96107 -0.95445 -0.82784 -0.81545 -0.75232 -0.73343 -0.72501 -0.71251 -0.65141 -0.63576 -0.61263 -0.58534 -0.57235 -0.55279 -0.51926 -0.50820 -0.48686 -0.47520 -0.46662 -0.46309 -0.45392 -0.43926 -0.43473 -0.42969 -0.42692 -0.42183 -0.41363 -0.40986 -0.38686 -0.37672 -0.36244 -0.35739 -0.34956 -0.34856 -0.34604 -0.33617 -0.33520 -0.29535 -0.27617 -0.26696 -0.26507 -0.26360 -0.26149 -0.25991 -0.25043 -0.24497 -0.22228</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.14517 -0.12033 -0.10759 -0.07113 -0.06038 -0.02308 -0.01983 0.02367 0.04896 0.07330 0.08187 0.08301 0.10330 0.11073 0.11203 0.11845 0.12634 0.12984 0.13287 0.13786 0.14449 0.16046 0.16380 0.18171 0.18930 0.19998 0.20351 0.20824 0.21462 0.22699 0.23227 0.24273 0.25864 0.26179 0.26800 0.26836 0.27392 0.28352 0.29121 0.30172 0.31017 0.32139 0.32720 0.32978 0.33170 0.33677 0.34759 0.34928 0.35779 0.36096 0.36571 0.37475 0.37865 0.38245 0.39020 0.39647 0.40134 0.41117 0.41488 0.42621 0.43791 0.45012 0.46177 0.47033 0.48334 0.48581 0.49411 0.50533 0.51919 0.52986 0.54088 0.54222 0.55065 0.58000 0.58390 0.58864 0.59617 0.60237 0.61439 0.62133 0.63873 0.66013 0.66226 0.66785 0.67429 0.68353 0.70085 0.72146 0.72816 0.74721 0.76957 0.77843 0.80306 0.80786 0.81632 0.82189 0.86088 0.87962 0.89613 0.89685 0.91964 0.92868 0.93655 0.95271 0.97416 0.98319 1.00657 1.02256 1.03038 1.07400 1.09180 1.10531 1.12818 1.13847 1.16616 1.18983 1.22311 1.25319 1.29779 1.33693 1.37186 1.44764 1.45962 1.53944 1.62163 1.66900 1.73932 1.74596 22.22284 22.37833 22.46753 22.52379 22.52662 22.54823 22.55725 22.59674 22.63544 22.65932 22.67079 22.67514 22.74600 22.75564 31.33811 41.44173 41.45031 41.51823 41.54778 41.55478</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="218">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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="218">1.13256 0.85910 0.97906 0.87639 1.31418 1.06720 0.97504 0.41565 0.25327 0.31887 1.13235 0.85938 0.95260 0.89235 1.24326 1.21573 0.98881 0.48371 0.44798 0.21473 1.13255 0.85911 0.97570 0.87025 1.03350 1.03899 1.29799 0.32031 0.25946 0.45180 1.13276 0.85882 0.99166 0.93084 0.88930 1.36365 1.03208 0.19701 0.44841 0.35889 1.13276 0.85882 0.99176 0.92965 1.13664 1.08405 1.06483 0.32956 0.29874 0.37646 1.15967 0.83046 0.89478 0.65057 0.94943 0.99613 0.96110 0.07685 0.16447 0.29792 1.17436 0.81375 0.75425 0.45734 0.83783 0.83753 0.92108 0.06538 0.02043 -0.13982 1.17438 0.81385 0.75777 0.44547 0.89565 0.91670 0.78725 -0.09232 -0.29589 0.19354 1.17460 0.81364 0.78892 0.42196 0.91232 0.83933 0.71459 0.07508 0.10127 0.15670 1.17432 0.81384 0.75049 0.48214 0.86224 0.86924 0.88456 0.08297 0.03516 -0.05392 1.17435 0.81383 0.75253 0.61614 0.91641 0.95694 0.74606 0.11434 0.19137 0.20319 1.17440 0.81400 0.75550 0.55231 0.82315 0.84802 0.93839 0.14590 0.14180 0.16442 1.17442 0.81397 0.75954 0.57769 0.91137 0.95399 0.72907 0.06975 0.18629 0.18887 1.17439 0.81392 0.76718 0.36640 0.93427 0.79723 0.84325 -0.18423 -0.09662 0.20293 1.17440 0.81396 0.75560 0.57366 0.81614 0.82671 0.96099 0.15226 0.13738 0.11672 1.17440 0.81411 0.75520 0.54178 0.92066 0.92693 0.76263 0.03212 0.05062 0.21547 1.17444 0.81411 0.75962 0.53357 0.81593 0.83802 0.94102 0.13588 0.12053 0.08718 1.17440 0.81401 0.75747 0.58343 0.95062 0.90802 0.74712 0.15701 0.07333 0.20476 1.17441 0.81413 0.75623 0.54402 0.83725 0.85727 0.91099 0.19405 0.17862 -0.05120 1.17462 0.81374 0.80326 0.26490 0.76884 0.81789 0.85810 0.15123 0.13151 0.12085 0.50514 0.19306 0.51283 0.22172 0.50869 0.20746 0.51044 0.20568 0.51344 0.24137 0.51413 0.24335 0.50620 0.20330 0.51410 0.24391 0.47042 0.13714</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.191329 -0.430898 -0.239659 -0.203432 -0.203278 0.018621 0.257866 0.403593 0.001603 0.098947 -0.485174 -0.357887 -0.364971 0.381270 -0.327831 -0.193917 -0.220291 -0.370158 -0.215777 0.095069 0.301804 0.265443 0.283859 0.283878 0.245193 0.242520 0.290497 0.241990 0.392449</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">9.14232648e-01 1.56208327e-01 -1.21686362e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3237 0.3970 -0.0309</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3576</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.0545 -124.7082 -102.9041</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.8871 3.4976 8.0193</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1678 -12.4859 9.3181 -25.8871 3.4976 8.0193</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.0303 27.5099 37.0933 19.3923 32.2520 -15.0322 34.0833 -9.6060 -3.1375 8.6904</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4336.0957 -1633.3003 -888.9221 -276.9678 173.6658 -94.8315 100.4781 169.6294 123.7369 -960.7222 -871.4878 -490.2487 113.9536 79.6154 23.0825</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">-968.5007212</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.815E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.538E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.355146,-9.2829572,6.9278111,-19.2464181,2.6003948,5.9621483</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H9N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9142326 0.1562083 -0.0121686</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.93465298"
                        y3="2.39591082"
                        z3="-1.59024551">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000060290 -0.000164995 0.000061317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010384 0.000031701 0.000004704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007554 0.000016646 0.000058728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018989 -0.000049654 0.000004747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004702 -0.000075205 0.000001663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000025626 0.000119465 0.000001141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000019235 -0.000029009 -0.000235028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000055735 -0.000012186 0.000005534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000127851 0.000200336 0.000010644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000030654 0.000050598 0.000114405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000083362 -0.000000479 -0.000029829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000018387 0.000020883 0.000098987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000041171 -0.000042255 0.000019490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000055638 0.000026447 0.000002271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008900 0.000028328 -0.000009829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000057089 0.000035252 -0.000024600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000019572 -0.000016134 0.000047046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005848 -0.000058383 0.000004149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010957 0.000014374 -0.000030559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012197 -0.000106289 -0.000132046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013707 -0.000001623 0.000009629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004975 -0.000013129 -0.000004218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004848 0.000001589 -0.000009847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003254 0.000002223 0.000004443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000217 -0.000008975 -0.000002932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000484 0.000006979 0.000005505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007425 -0.000005873 -0.000005491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001619 0.000009383 0.000002255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000007645 0.000019988 0.000027719</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.14961943"
                        y3="-0.21223566"
                        z3="2.83878875"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.96713344"
                        y3="1.45628136"
                        z3="1.74413858"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.35860494"
                        y3="-1.84735054"
                        z3="0.81335009"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.27929061"
                        y3="-2.70013026"
                        z3="0.42749512"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.11813954"
                        y3="-1.72001758"
                        z3="0.48009097"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.64653838"
                        y3="0.22799306"
                        z3="-0.82474119"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.80197812"
                        y3="1.09008429"
                        z3="-0.54826577"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.61700445"
                        y3="1.33216144"
                        z3="-0.98440639"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.12554598"
                        y3="-0.24651185"
                        z3="0.43275481"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2703657"
                        y3="-0.20209431"
                        z3="-0.21918211"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.16787237"
                        y3="-0.33749456"
                        z3="-2.01327643"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.69853137"
                        y3="2.19216156"
                        z3="-0.51547746"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.62423517"
                        y3="-0.36041124"
                        z3="0.13843687"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.08279807"
                        y3="-1.29270081"
                        z3="0.47959972"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.04685168"
                        y3="2.00918835"
                        z3="-0.1479873"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.11758337"
                        y3="-1.38168476"
                        z3="-1.96035756"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.52682591"
                        y3="0.72368645"
                        z3="0.18454529"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.56973119"
                        y3="-1.86713334"
                        z3="-0.71141792"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.67820929"
                        y3="0.4221568"
                        z3="1.68375816"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.61813034"
                        y3="-1.07966195"
                        z3="-0.2442253"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.82337227"
                        y3="0.04656852"
                        z3="-2.97874636"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.30960706"
                        y3="3.18056458"
                        z3="-0.78001016"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.44136839"
                        y3="-1.6321521"
                        z3="1.45484396"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.72745183"
                        y3="2.86567479"
                        z3="-0.11706951"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.50329067"
                        y3="-1.81207679"
                        z3="-2.890602"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.5666769"
                        y3="0.54684268"
                        z3="0.47182408"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.30545245"
                        y3="-2.67662118"
                        z3="-0.66800176"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.83201444"
                        y3="0.29000523"
                        z3="3.63638632"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.15349999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H9NO5/c16-13(9-4-3-5-10(8-9)15(19)20)11-6-1-2-7-12(11)14(17)18/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,16,13,18,12,15,11,8,14,7,10,9,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:29O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;;;s1s7s8;s7;s8;s7;s8;s6s11;s10;s13;s12;s14s16;s15s17;s2s3s10;s11;s12;s13;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244684</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jan-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H9NO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.93465"
                        y3="2.39591"
                        z3="-1.59025"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.14962"
                        y3="-0.21224"
                        z3="2.83879"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.96713"
                        y3="1.45628"
                        z3="1.74414"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.3586"
                        y3="-1.84735"
                        z3="0.81335"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.27929"
                        y3="-2.70013"
                        z3="0.4275"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.11814"
                        y3="-1.72002"
                        z3="0.48009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.64654"
                        y3="0.22799"
                        z3="-0.82474"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.80198"
                        y3="1.09008"
                        z3="-0.54827"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6170"
                        y3="1.33216"
                        z3="-0.98441"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.12555"
                        y3="-0.24651"
                        z3="0.43276"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.27037"
                        y3="-0.20209"
                        z3="-0.21918"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.16787"
                        y3="-0.3375"
                        z3="-2.01328"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.69853"
                        y3="2.19216"
                        z3="-0.51548"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.62424"
                        y3="-0.36041"
                        z3="0.13844"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.0828"
                        y3="-1.2927"
                        z3="0.4796"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.04685"
                        y3="2.00919"
                        z3="-0.14799"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.11758"
                        y3="-1.38169"
                        z3="-1.96036"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.52683"
                        y3="0.72369"
                        z3="0.18455"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.56973"
                        y3="-1.86713"
                        z3="-0.71142"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.67821"
                        y3="0.42216"
                        z3="1.68376"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.61813"
                        y3="-1.07966"
                        z3="-0.24423"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.82337"
                        y3="0.04657"
                        z3="-2.97875"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.30961"
                        y3="3.18057"
                        z3="-0.78001"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.44137"
                        y3="-1.63215"
                        z3="1.45484"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.72745"
                        y3="2.86568"
                        z3="-0.11707"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.50329"
                        y3="-1.81208"
                        z3="-2.8906"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.56668"
                        y3="0.54684"
                        z3="0.47182"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.30545"
                        y3="-2.67662"
                        z3="-0.6680"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.83201"
                        y3="0.29001"
                        z3="3.63639"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C14H9NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.15349999999984</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/C14H9NO5/c16-13(9-4-3-5-10(8-9)15(19)20)11-6-1-2-7-12(11)14(17)18/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,16,13,18,12,15,11,8,14,7,10,9,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:29O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;;;s1s7s8;s7;s8;s7;s8;s6s11;s10;s13;s12;s14s16;s15s17;s2s3s10;s11;s12;s13;s15;s16;s17;s18;s19;s2;/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-32622.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=000244684-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">000244684</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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="29">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000287 0.000068 0.045324 0.013115</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.848523e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1453.5196597850</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.934653"
                                 y3="2.395911"
                                 z3="-1.590246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.149619"
                                 y3="-0.212236"
                                 z3="2.838789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.967133"
                                 y3="1.456281"
                                 z3="1.744139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.358605"
                                 y3="-1.847351"
                                 z3="0.81335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.279291"
                                 y3="-2.70013"
                                 z3="0.427495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.11814"
                                 y3="-1.720018"
                                 z3="0.480091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.646538"
                                 y3="0.227993"
                                 z3="-0.824741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.801978"
                                 y3="1.090084"
                                 z3="-0.548266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.617004"
                                 y3="1.332161"
                                 z3="-0.984406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.125546"
                                 y3="-0.246512"
                                 z3="0.432755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.270366"
                                 y3="-0.202094"
                                 z3="-0.219182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.167872"
                                 y3="-0.337495"
                                 z3="-2.013276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.698531"
                                 y3="2.192162"
                                 z3="-0.515477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.624235"
                                 y3="-0.360411"
                                 z3="0.138437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.082798"
                                 y3="-1.292701"
                                 z3="0.4796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.046852"
                                 y3="2.009188"
                                 z3="-0.147987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.117583"
                                 y3="-1.381685"
                                 z3="-1.960358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.526826"
                                 y3="0.723686"
                                 z3="0.184545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.569731"
                                 y3="-1.867133"
                                 z3="-0.711418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.678209"
                                 y3="0.422157"
                                 z3="1.683758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.61813"
                                 y3="-1.079662"
                                 z3="-0.244225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.823372"
                                 y3="0.046569"
                                 z3="-2.978746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.309607"
                                 y3="3.180565"
                                 z3="-0.78001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.441368"
                                 y3="-1.632152"
                                 z3="1.454844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.727452"
                                 y3="2.865675"
                                 z3="-0.11707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.503291"
                                 y3="-1.812077"
                                 z3="-2.890602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.566677"
                                 y3="0.546843"
                                 z3="0.471824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.305452"
                                 y3="-2.676621"
                                 z3="-0.668002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.832014"
                                 y3="0.290005"
                                 z3="3.636386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H9NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15349999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9NO5/c16-13(9-4-3-5-10(8-9)15(19)20)11-6-1-2-7-12(11)14(17)18/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,16,13,18,12,15,11,8,14,7,10,9,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:29O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;;;s1s7s8;s7;s8;s7;s8;s6s11;s10;s13;s12;s14s16;s15s17;s2s3s10;s11;s12;s13;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.281565 0.000000 3.464402 2.319586 0.000000 7.197300 7.009492 6.335916 0.000000 6.353766 5.623095 5.435860 2.280277 0.000000 6.136147 5.965413 5.326927 1.290747 1.291144 0.000000 2.406792 3.724023 2.927358 6.561413 5.055110 5.310319 0.000000 2.409729 4.677617 2.918728 4.809586 4.183334 3.784019 2.610531 0.000000 1.264716 4.398965 2.753716 6.172350 5.161527 5.041017 1.518098 1.504104 0.000000 3.534566 2.406399 2.441547 6.689675 5.042108 5.446990 1.426850 3.364415 2.603124 0.000000 3.673085 4.587765 3.407527 3.648316 2.770614 2.491454 3.009984 1.413297 2.549838 3.458210 0.000000 3.028414 4.853716 4.333310 7.270790 5.596130 6.005845 1.415691 3.606140 2.500303 2.448088 3.880540 0.000000 2.851368 5.642738 3.571155 5.015919 5.016074 4.279205 3.891412 1.421076 2.514199 4.633556 2.450220 4.857122 0.000000 4.821964 5.486669 4.333194 2.382129 2.382609 1.486338 4.417401 2.428192 3.825076 4.760254 1.409226 5.253064 2.792877 0.000000 4.743906 2.757535 3.692154 7.469505 5.543967 6.215644 2.465088 4.671794 3.887590 1.418815 4.541779 2.822045 5.999630 5.792735 0.000000 4.252299 6.392094 4.471904 4.185422 4.806038 3.782399 5.065428 2.458543 3.818613 5.672666 2.837382 6.014946 1.409432 2.423973 6.990633 0.000000 4.378630 5.033525 5.138267 7.987721 6.047015 6.704812 2.458590 4.844234 3.817111 2.828382 4.865925 1.412474 6.168875 6.198098 2.441828 7.265189 0.000000 5.084389 6.335850 4.812972 2.774434 3.652107 2.495208 5.294154 2.845357 4.348335 5.740401 2.472180 6.195652 2.447267 1.411405 6.916647 1.411902 7.292556 0.000000 5.088174 4.166458 4.883478 8.073650 6.016815 6.794774 2.846237 5.280492 4.362179 2.453816 5.142100 2.449456 6.653635 6.430994 1.409113 7.689115 1.414195 7.607642 0.000000 3.894571 1.399564 1.256458 6.507795 5.195063 5.389127 2.516201 3.402850 3.012202 1.487359 3.564402 3.805903 4.401355 4.638044 2.522619 5.310382 4.313377 5.425030 3.815177 0.000000 4.037637 4.232947 3.591331 3.962192 2.415902 2.680436 2.678746 2.198645 2.808970 2.946218 1.093693 3.382626 3.456252 2.165227 3.777059 3.930515 4.122121 3.449119 4.286789 3.353469 0.000000 2.870046 5.832421 5.002607 7.495583 5.998223 6.285135 2.168853 3.726744 2.661853 3.437375 4.153100 1.094677 4.803651 5.446437 3.916625 5.965245 2.179910 6.252161 3.442790 4.679859 3.834962 0.000000 2.511746 6.047566 3.811565 6.092218 6.081195 5.373487 4.178334 2.163678 2.677724 5.001593 3.429060 5.098093 1.094614 3.887197 6.394525 2.188515 6.465861 3.447126 7.020819 4.754578 4.349108 4.946911 0.000000 5.637507 2.366449 3.967865 7.829266 5.909481 6.632119 3.446456 5.424851 4.765934 2.167038 5.200756 3.914816 6.702694 6.335755 1.093115 7.610875 3.439648 7.464540 2.182747 2.716858 4.435268 5.009265 7.122400 0.000000 4.911838 7.262961 5.243054 4.845271 5.776842 4.664380 6.028095 3.449210 4.688095 6.651737 3.931781 6.972140 2.174596 3.419065 8.001726 1.094414 8.263914 2.172404 8.717890 6.199591 5.024912 6.851875 2.526780 8.607749 0.000000 5.098626 6.100643 6.212494 8.690795 6.725820 7.430572 3.446331 5.696000 4.674448 3.923503 5.702309 2.174267 6.980981 6.987774 3.435815 8.064017 1.095154 8.081409 2.180892 5.408095 4.952358 2.506883 7.248797 4.349610 9.047513 0.000000 6.159206 7.161519 5.750558 2.427365 3.972019 2.690165 6.355060 3.938103 5.441312 6.739198 3.450226 7.232698 3.450811 2.169640 7.867557 2.198292 8.287495 1.093203 8.569042 6.362620 4.330043 7.279384 4.371737 8.357220 2.535365 9.055098 0.000000 6.159821 4.797749 5.834696 8.828815 6.675291 7.572511 3.940961 6.347302 5.456656 3.445154 6.116737 3.442459 7.731502 7.350900 2.174191 8.734048 2.181301 8.580997 1.094733 4.694210 5.193412 4.349255 8.114682 2.518736 9.774872 2.516118 9.508133 0.000000 5.705942 0.994626 2.385124 7.131731 6.011715 6.205354 4.465412 5.008927 4.890200 3.261482 4.973161 5.694316 5.772427 5.702354 3.746294 6.409400 5.980868 6.389088 5.155221 1.963129 4.789398 6.619615 6.142448 3.323226 7.185414 7.057867 7.143085 5.783297 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H9NO5</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="1.039673"
                                 y3="2.823247"
                                 z3="-0.71399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.967917"
                                 y3="-1.006258"
                                 z3="2.802852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.825961"
                                 y3="0.909711"
                                 z3="2.166078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.291774"
                                 y3="-1.983888"
                                 z3="-0.196063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.160516"
                                 y3="-2.665195"
                                 z3="-0.635632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.032795"
                                 y3="-1.753207"
                                 z3="-0.362759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.756793"
                                 y3="0.5295"
                                 z3="-0.583181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.733404"
                                 y3="1.250845"
                                 z3="-0.277482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.708131"
                                 y3="1.623312"
                                 z3="-0.490959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.145057"
                                 y3="-0.303687"
                                 z3="0.508126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.184521"
                                 y3="-0.082921"
                                 z3="-0.39983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.39353"
                                 y3="0.357522"
                                 z3="-1.835846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.665545"
                                 y3="2.284661"
                                 z3="0.008519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.557449"
                                 y3="-0.351242"
                                 z3="-0.229565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.129186"
                                 y3="-1.308257"
                                 z3="0.320061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.032952"
                                 y3="1.989881"
                                 z3="0.181148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.369577"
                                 y3="-0.647047"
                                 z3="-2.018216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.496116"
                                 y3="0.661346"
                                 z3="0.063066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.732163"
                                 y3="-1.488203"
                                 z3="-0.940748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.573414"
                                 y3="-0.052106"
                                 z3="1.858003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.503789"
                                 y3="-0.906837"
                                 z3="-0.632061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.117954"
                                 y3="1.016169"
                                 z3="-2.66564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.288889"
                                 y3="3.308978"
                                 z3="0.092687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.416487"
                                 y3="-1.927328"
                                 z3="1.17394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.741725"
                                 y3="2.791755"
                                 z3="0.410013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.845296"
                                 y3="-0.770167"
                                 z3="-2.996937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.549826"
                                 y3="0.398806"
                                 z3="0.189007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.488103"
                                 y3="-2.267709"
                                 z3="-1.079904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.568677"
                                 y3="-0.773771"
                                 z3="3.683668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H9NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15349999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9NO5/c16-13(9-4-3-5-10(8-9)15(19)20)11-6-1-2-7-12(11)14(17)18/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,16,13,18,12,15,11,8,14,7,10,9,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:29O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;;;s1s7s8;s7;s8;s7;s8;s6s11;s10;s13;s12;s14s16;s15s17;s2s3s10;s11;s12;s13;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4862918 0.2409687 0.2176470</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= 9591 NPrTT= 50533 LenC2= 8534 LenP2D= 28162.</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= 218 RedAO= T EigKep= 6.60D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 216 217 217 217 217 MxSgAt= 29 MxSgA2= 29.</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">-968.020977147294</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.043344078329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022366931036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.224299979975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.819044098354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.113983123213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.889683143238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.198981358147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084998234934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.432458522457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233477164310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.481632758791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049174236334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.474080103164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007552655627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.479160033201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005079930037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500204245141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021044211941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500511904744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000307659602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500566781089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054876346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500579738713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012957624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500584705397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004966685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500740492819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155787421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500740245652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000247167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500740652120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000406468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500740616287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500740788400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500740803406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500740803987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500740803988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.500740804015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-968.500740804</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.640924456325e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.170767594477e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.784654748256e+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=290340028.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164152 IEndB=      164152 NGot=   939524096 MDV=   654435689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654435689 LenY=   654387724</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=  23871 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523584 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=290184676.</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= 23871 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.15D-14 1.11D-09 XBig12= 5.41D+02 1.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.15D-14 1.11D-09 XBig12= 8.67D+02 1.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.15D-14 1.11D-09 XBig12= 1.79D+00 1.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.15D-14 1.11D-09 XBig12= 1.61D-03 4.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.15D-14 1.11D-09 XBig12= 4.25D-07 5.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.15D-14 1.11D-09 XBig12= 4.33D-11 1.09D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.15D-14 1.11D-09 XBig12= 1.34D-14 1.40D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 453 with 90 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 177.45 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">211.995 -22.032 181.494 -25.424 0.244 138.861</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">432.929 -61.767 435.393 -75.348 1.221 269.920</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">PT2233.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T05:53:50.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.82885 -18.80706 -18.80700 -18.78551 -18.77469 -14.21766 -10.05789 -10.01398 -9.98530 -9.95688 -9.95287 -9.95036 -9.94955 -9.94897 -9.94252 -9.94156 -9.94092 -9.93943 -9.93892 -9.93756 -1.11639 -1.03560 -0.97062 -0.96107 -0.95444 -0.82784 -0.81545 -0.75232 -0.73343 -0.72501 -0.71251 -0.65142 -0.63576 -0.61263 -0.58534 -0.57235 -0.55279 -0.51927 -0.50820 -0.48685 -0.47521 -0.46662 -0.46309 -0.45392 -0.43926 -0.43473 -0.42969 -0.42692 -0.42183 -0.41363 -0.40986 -0.38686 -0.37672 -0.36244 -0.35739 -0.34956 -0.34856 -0.34604 -0.33617 -0.33519 -0.29535 -0.27617 -0.26697 -0.26507 -0.26360 -0.26149 -0.25991 -0.25043 -0.24497 -0.22228</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.14517 -0.12033 -0.10759 -0.07112 -0.06039 -0.02308 -0.01983 0.02368 0.04896 0.07330 0.08186 0.08301 0.10330 0.11073 0.11203 0.11844 0.12633 0.12985 0.13287 0.13785 0.14449 0.16045 0.16379 0.18170 0.18932 0.19993 0.20350 0.20824 0.21460 0.22698 0.23227 0.24273 0.25863 0.26178 0.26800 0.26837 0.27393 0.28350 0.29121 0.30173 0.31017 0.32138 0.32722 0.32978 0.33168 0.33677 0.34758 0.34929 0.35782 0.36098 0.36570 0.37476 0.37865 0.38244 0.39019 0.39646 0.40133 0.41116 0.41485 0.42621 0.43788 0.45011 0.46176 0.47032 0.48334 0.48580 0.49411 0.50531 0.51917 0.52985 0.54088 0.54220 0.55065 0.57999 0.58389 0.58863 0.59617 0.60237 0.61440 0.62133 0.63873 0.66014 0.66223 0.66783 0.67428 0.68353 0.70084 0.72148 0.72817 0.74722 0.76956 0.77844 0.80305 0.80785 0.81633 0.82190 0.86088 0.87962 0.89613 0.89686 0.91964 0.92866 0.93655 0.95270 0.97415 0.98318 1.00658 1.02257 1.03039 1.07401 1.09181 1.10530 1.12816 1.13847 1.16616 1.18986 1.22315 1.25319 1.29777 1.33691 1.37187 1.44762 1.45962 1.53945 1.62163 1.66902 1.73931 1.74597 22.22284 22.37833 22.46753 22.52379 22.52661 22.54824 22.55725 22.59673 22.63543 22.65932 22.67079 22.67514 22.74599 22.75564 31.33811 41.44173 41.45030 41.51823 41.54778 41.55478</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N C C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.191370 -0.430895 -0.239657 -0.203422 -0.203277 0.018610 0.257717 0.403407 0.001825 0.099022 -0.485067 -0.357788 -0.364866 0.381289 -0.327966 -0.193912 -0.220328 -0.370239 -0.215754 0.095010 0.301834 0.265416 0.283829 0.283901 0.245190 0.242547 0.290512 0.241974 0.392457</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.191370 -0.038438 -0.239657 -0.203422 -0.203277 0.018610 0.257717 0.403407 0.001825 0.099022 -0.183233 -0.092372 -0.081037 0.381289 -0.044065 0.051278 0.022220 -0.079726 0.026220 0.095010</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">9.06289345e-01 1.58067104e-01 1.17627268e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.11994946e+02 -2.20321309e+01 1.81493508e+02 -2.54244330e+01 2.44215745e-01 1.38860780e+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">-2.9886 -0.0011 -0.0009 -0.0006 2.2982 5.2475 21.9222 24.9775 46.3301</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">21.8800 24.6317 46.3206 54.3480 81.9950 105.6034 119.0456 163.0493 169.0706 184.0031 237.8177 244.5339 291.3118 321.1291 369.3157 382.4669 412.9343 419.0270 428.7050 459.5087 506.8142 519.8986 577.7206 595.5332 598.0843 633.9047 653.5793 658.5121 687.7619 694.3221 711.3756 732.3574 765.2605 781.5643 792.6933 823.3499 833.8920 897.6378 936.9223 949.9688 968.6682 977.5828 989.0345 1007.3949 1009.7809 1012.9051 1042.0068 1085.3308 1087.4781 1104.1572 1158.7077 1164.5770 1173.0395 1180.4320 1214.9782 1257.6762 1280.4904 1296.8499 1327.4277 1372.0008 1380.3180 1399.4151 1427.7160 1430.9129 1469.3327 1476.8570 1557.3144 1575.4270 1590.0352 1600.7005 1612.9277 1628.3577 3140.8058 3152.3544 3154.5949 3167.9129 3169.9107 3171.7941 3183.4236 3186.4487 3532.1607</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">7.3996 7.1773 7.4578 13.1438 10.4025 6.7062 5.7992 6.6094 7.1215 4.9263 5.5274 6.5323 6.0548 10.3415 8.0350 7.1408 3.3230 3.1689 6.9162 5.8202 6.0243 6.7396 4.3363 1.5081 2.9211 6.3914 6.5081 5.2517 3.4237 2.6763 8.3947 4.3621 5.7458 2.6629 2.0453 5.9174 1.6397 1.4677 4.3052 1.5810 1.3900 1.4111 6.0898 1.3860 4.4104 1.4130 2.3369 1.6991 1.8489 1.9668 2.5649 1.8534 1.1337 1.0732 7.3205 2.3574 1.4654 1.7742 2.7001 10.3365 10.2877 7.2495 2.3673 3.0373 2.6171 2.7074 10.2644 7.0159 7.2194 6.3074 7.2177 8.6244 1.0865 1.0880 1.0913 1.0967 1.0933 1.0927 1.0978 1.0972 1.0643</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0021 0.0026 0.0094 0.0229 0.0412 0.0441 0.0484 0.1035 0.1199 0.0983 0.1842 0.2301 0.3027 0.6283 0.6457 0.6154 0.3338 0.3278 0.7489 0.7241 0.9117 1.0733 0.8527 0.3151 0.6156 1.5132 1.6380 1.3418 0.9542 0.7602 2.5029 1.3785 1.9825 0.9584 0.7572 2.3635 0.6718 0.6968 2.2267 0.8406 0.7685 0.7946 3.5098 0.8287 2.6496 0.8542 1.4950 1.1792 1.2882 1.4128 2.0290 1.4810 0.9191 0.8811 6.3669 2.1970 1.4156 1.7581 2.8032 11.4639 11.5485 8.3647 2.8431 3.6641 3.3290 3.4792 14.6669 10.2596 10.7538 9.5219 11.0632 13.4735 6.3147 6.3702 6.3983 6.4846 6.4729 6.4769 6.5550 6.5637 7.8236</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.0589 3.8656 2.8401 1.1904 0.9282 1.1141 2.2167 3.4800 3.4632 1.8752 1.6108 0.5243 0.8659 6.5010 2.6696 12.8256 9.1592 0.4248 1.4985 8.3610 6.8226 2.7402 10.0474 90.6236 40.7661 19.2497 11.8044 1.4811 56.9862 67.8999 28.4604 26.2365 8.3013 31.0867 20.8316 12.3113 25.6429 1.1743 41.7877 7.4486 3.4992 2.5227 1.3781 8.0791 204.0321 14.5347 4.1116 28.7421 49.0187 62.8045 15.7540 63.7904 24.5732 0.4126 256.4754 112.9603 18.3742 76.9769 92.7386 102.4651 12.6826 10.3179 0.8556 34.8080 2.2634 8.8677 106.2776 29.7144 54.6056 24.1870 2.9140 239.5969 1.3491 5.6265 6.9704 12.7278 3.6522 3.6225 8.3650 3.7609 59.3245</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000099857 -0.000016321 0.000009611</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property 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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                  </atom>
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                        id="a2"
                        x3="2.149619"
                        y3="-0.212236"
                        z3="2.838789"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.967133"
                        y3="1.456281"
                        z3="1.744139"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.358605"
                        y3="-1.847351"
                        z3="0.81335"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.279291"
                        y3="-2.70013"
                        z3="0.427495"/>
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                        id="a6"
                        x3="-3.11814"
                        y3="-1.720018"
                        z3="0.480091"/>
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                        id="a7"
                        x3="1.646538"
                        y3="0.227993"
                        z3="-0.824741"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.801978"
                        y3="1.090084"
                        z3="-0.548266"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.617004"
                        y3="1.332161"
                        z3="-0.984406"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.125546"
                        y3="-0.246512"
                        z3="0.432755"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.270366"
                        y3="-0.202094"
                        z3="-0.219182"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.167872"
                        y3="-0.337495"
                        z3="-2.013276"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.698531"
                        y3="2.192162"
                        z3="-0.515477"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.624235"
                        y3="-0.360411"
                        z3="0.138437"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.082798"
                        y3="-1.292701"
                        z3="0.4796"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.046852"
                        y3="2.009188"
                        z3="-0.147987"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.117583"
                        y3="-1.381685"
                        z3="-1.960358"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.526826"
                        y3="0.723686"
                        z3="0.184545"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.569731"
                        y3="-1.867133"
                        z3="-0.711418"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.678209"
                        y3="0.422157"
                        z3="1.683758"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.61813"
                        y3="-1.079662"
                        z3="-0.244225"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.823372"
                        y3="0.046569"
                        z3="-2.978746"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.309607"
                        y3="3.180565"
                        z3="-0.78001"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.441368"
                        y3="-1.632152"
                        z3="1.454844"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.727452"
                        y3="2.865675"
                        z3="-0.11707"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.503291"
                        y3="-1.812077"
                        z3="-2.890602"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.566677"
                        y3="0.546843"
                        z3="0.471824"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.305452"
                        y3="-2.676621"
                        z3="-0.668002"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.832014"
                        y3="0.290005"
                        z3="3.636386"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.15349999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H9NO5/c16-13(9-4-3-5-10(8-9)15(19)20)11-6-1-2-7-12(11)14(17)18/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,16,13,18,12,15,11,8,14,7,10,9,20,6,1,2,3,4,5/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:29O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;;;s1s7s8;s7;s8;s7;s8;s6s11;s10;s13;s12;s14s16;s15s17;s2s3s10;s11;s12;s13;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
