<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000016475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.8243"
                        y3="-2.6717"
                        z3="-0.0390"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.8242"
                        y3="-2.6717"
                        z3="0.0390"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.7089"
                        y3="-1.6358"
                        z3="-0.7752"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.7088"
                        y3="-1.6359"
                        z3="0.7752"/>
                  <atom elementType="N" id="a5" x3="4.9062" y3="0.8596" z3="0.4353"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.9062"
                        y3="0.8595"
                        z3="-0.4353"/>
                  <atom elementType="C" id="a7" x3="0.7206" y3="0.8345" z3="0.0637"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7206"
                        y3="0.8346"
                        z3="-0.0637"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.4436"
                        y3="-0.3316"
                        z3="-0.1879"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4436"
                        y3="-0.3316"
                        z3="0.1879"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3871"
                        y3="2.0017"
                        z3="0.4366"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3871"
                        y3="2.0016"
                        z3="-0.4366"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.8332"
                        y3="-0.3305"
                        z3="-0.0666"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.8333"
                        y3="-0.3305"
                        z3="0.0665"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4998"
                        y3="0.8368"
                        z3="0.3063"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4998"
                        y3="0.8368"
                        z3="-0.3063"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.7766"
                        y3="2.0028"
                        z3="0.5578"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.7766"
                        y3="2.0028"
                        z3="-0.5578"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.5590"
                        y3="-1.5657"
                        z3="-0.3337"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.5590"
                        y3="-1.5657"
                        z3="0.3337"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9419"
                        y3="-1.2337"
                        z3="-0.5287"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.9419"
                        y3="-1.2336"
                        z3="0.5287"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.8645"
                        y3="2.9247"
                        z3="0.6723"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.8646"
                        y3="2.9246"
                        z3="-0.6723"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.2834"
                        y3="2.9173"
                        z3="0.8556"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.2834"
                        y3="2.9173"
                        z3="-0.8556"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.4554"
                        y3="0.0278"
                        z3="0.2692"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.3706"
                        y3="1.7159"
                        z3="0.7079"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.4554"
                        y3="0.0277"
                        z3="-0.2692"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.3707"
                        y3="1.7159"
                        z3="-0.7079"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.3197"
                        y3="-3.4986"
                        z3="-0.2213"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.3196"
                        y3="-3.4986"
                        z3="0.2214"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <formula concise="C 14 H 12 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</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/C14H12N2O4/c15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20/h1-6,17,19H,15-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,18,9,10,7,8,13,14,15,16,19,20,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:32OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s5s13;s6s14;s11s15;s12s16;s1s3s13;s2s4s14;s9;s10;s11;s12;s17;s18;s5;s5;s6;s6;s1;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-14975.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=000016475.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000016475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">19 31 20 32 19 20 15 27 28 16 29 30 8 9 11 10 12 13 21 14 22 17 23 18 24 15 19 16 20 17 18 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3601 0.981 1.3602 0.981 1.2337 1.2336 1.4125 1.0105 1.0115 1.4125 1.0105 1.0117 1.4468 1.3949 1.3949 1.395 1.3947 1.3949 1.087 1.395 1.0869 1.3948 1.0866 1.3948 1.0865 1.395 1.4573 1.3949 1.4573 1.3949 1.3949 1.0871 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">19 20 15 15 27 16 16 29 8 8 9 7 7 10 7 7 13 8 8 14 7 7 17 8 8 18 9 9 15 10 10 16 5 5 13 6 6 14 11 11 15 12 12 16 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 5 5 5 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="50">31 32 27 28 28 29 30 30 9 11 11 10 12 12 13 21 21 14 22 22 17 23 23 18 24 24 15 19 19 16 20 20 13 17 17 14 18 18 15 25 25 16 26 26 3 13 13 4 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">111.8621 111.8571 120.8541 119.6959 119.4461 120.858 119.6943 119.4438 120.031 119.9638 120.0051 120.0214 119.9754 120.0032 119.9999 120.7354 119.1897 119.997 120.7348 119.1933 119.994 122.6158 117.3634 120.0019 122.6165 117.3548 119.9966 118.6551 121.3482 119.9941 118.65 121.3558 120.9115 119.0948 119.9937 120.9042 119.0987 119.9971 120.0107 119.2675 120.7205 120.0068 119.2714 120.7205 122.3309 112.3638 125.3053 122.3293 112.3624 125.3082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">31 31 32 32 27 27 28 28 29 29 30 30 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 9 9 19 19 9 9 15 15 10 10 20 20 10 10 16 16 5 5 13 13 6 6 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">19 19 20 20 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">3 13 4 14 13 17 13 17 14 18 14 18 10 12 10 12 13 21 13 21 17 23 17 23 14 22 14 22 18 24 18 24 15 19 15 19 16 20 16 20 15 25 15 25 16 26 16 26 5 17 5 17 1 3 1 3 6 18 6 18 2 4 2 4 11 25 11 25 12 26 12 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-0.0485 -179.9895 -0.0508 -179.9899 -0.6453 179.3387 -179.9248 0.0592 -0.6399 179.3387 -179.9228 0.0558 30.1666 -149.9119 -149.9179 30.0036 179.915 3.089 -0.0004 -176.8265 -179.9109 2.0259 0.0046 -178.0586 179.9216 3.0944 0.0001 -176.8271 -179.9121 2.0205 0.0095 -178.058 -0.0012 179.8752 176.8739 -3.2497 -0.0083 179.8802 176.8677 -3.2437 -0.0071 -179.5947 178.156 -1.4315 -0.0108 -179.5971 178.1565 -1.4298 179.9825 -0.0013 0.1095 -179.8743 -30.0574 150.0037 149.8173 -30.1217 179.9854 0.007 0.0999 -179.8785 -30.0639 149.9992 149.8231 -30.1139 -179.9787 -0.3972 0.0055 179.587 -179.9762 -0.396 0.0025 179.5828</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">165</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 10440 NPrTT= 54412 LenC2= 8963 LenP2D= 29167.</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= 224 RedAO= T EigKep= 3.16D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 8 out of a maximum of 165</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="90">0.00871 0.01330 0.01473 0.01520 0.01527 0.01527 0.01598 0.01806 0.01894 0.01898 0.01923 0.01942 0.01969 0.02038 0.02089 0.02153 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02183 0.02197 0.02219 0.04348 0.06001 0.14169 0.15920 0.15943 0.15992 0.15996 0.15999 0.16000 0.16000 0.16000 0.16003 0.16018 0.16067 0.22325 0.22357 0.23012 0.23474 0.24105 0.24600 0.24616 0.24963 0.24999 0.25000 0.25000 0.25000 0.25000 0.25019 0.25389 0.33933 0.35121 0.35147 0.35163 0.35191 0.35217 0.35445 0.36180 0.37301 0.39427 0.42017 0.42243 0.42717 0.42829 0.43612 0.44979 0.45534 0.45692 0.45711 0.45890 0.45963 0.46302 0.46467 0.46470 0.46483 0.46493 0.48986 0.50976 0.51184 0.51554 0.52922 0.66758 0.86582 0.89565</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.00747253D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00140940 0.00000104 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000087 0.00000031 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="155">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="155">2.65082 1.87889 2.65082 1.87889 2.40417 2.40417 2.60589 1.94047 1.92111 2.60589 1.94047 1.92111 2.81179 2.66343 2.70483 2.66343 2.70483 2.68843 2.06703 2.68843 2.06703 2.64186 2.07158 2.64186 2.07158 2.72874 2.77023 2.72874 2.77023 2.70312 2.70312 2.07228 2.07228 1.88607 1.88607 2.06133 2.10090 2.12095 2.06133 2.10090 2.12095 2.12609 2.11495 2.04213 2.12609 2.11495 2.04213 2.13647 2.09898 2.04748 2.13647 2.09898 2.04748 2.12972 2.08413 2.06890 2.12972 2.08413 2.06890 2.09179 2.10444 2.08691 2.09179 2.10444 2.08691 2.12550 2.10636 2.05132 2.12550 2.10636 2.05132 2.11492 2.09301 2.07517 2.11492 2.09301 2.07517 2.08778 1.99138 2.20402 2.08778 1.99139 2.20402 0.00109 -3.13956 0.00108 -3.13954 -0.00165 3.13724 3.13790 -0.00639 -0.00166 3.13723 3.13790 -0.00639 0.52982 -2.60753 -2.60753 0.53831 -3.13294 0.03316 0.00457 -3.11251 3.13795 0.02835 0.00041 -3.10919 -3.13294 0.03316 0.00457 -3.11251 3.13795 0.02835 0.00041 -3.10919 -0.00722 -3.13874 3.11055 -0.02097 -0.00722 -3.13874 3.11054 -0.02097 -0.00268 -3.12967 3.10718 -0.01981 -0.00268 -3.12967 3.10718 -0.01981 -3.13952 0.00469 -0.00790 3.13632 -0.00459 3.13801 -3.13614 0.00647 -3.13952 0.00469 -0.00790 3.13631 -0.00462 3.13803 -3.13616 0.00648 -3.13892 -0.01178 0.00008 3.12721 -3.13892 -0.01179 0.00008 3.12721</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="155">-0.00006 0.00010 -0.00006 0.00010 0.00001 0.00001 -0.00003 0.00006 0.00003 -0.00003 0.00006 0.00003 0.00007 0.00001 0.00002 0.00001 0.00002 -0.00005 -0.00005 -0.00005 -0.00005 -0.00011 0.00001 -0.00011 0.00001 0.00012 0.00008 0.00012 0.00008 0.00010 0.00010 0.00001 0.00001 0.00011 0.00011 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 0.00010 -0.00015 0.00005 0.00010 -0.00015 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00008 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00018 -0.00010 -0.00008 0.00018 -0.00010 -0.00005 0.00000 -0.00005 0.00000 0.00007 0.00011 -0.00002 0.00002 0.00007 0.00011 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00004 0.00001 0.00001 0.00007 0.00001 0.00007 0.00004 0.00000 0.00004 0.00001 0.00002 0.00007 0.00001 0.00007 -0.00004 -0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="155">0.00022 -0.00004 0.00022 -0.00004 0.00000 0.00000 0.00017 0.00011 -0.00005 0.00017 0.00011 -0.00005 -0.00018 -0.00012 0.00002 -0.00012 0.00002 -0.00008 -0.00011 -0.00008 -0.00011 -0.00011 -0.00010 -0.00011 -0.00010 0.00008 -0.00038 0.00008 -0.00038 -0.00005 -0.00005 -0.00004 -0.00004 -0.00013 -0.00013 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00014 -0.00009 -0.00004 0.00014 -0.00009 -0.00004 0.00001 0.00013 -0.00014 0.00001 0.00013 -0.00014 0.00005 -0.00007 0.00000 0.00005 -0.00007 0.00000 0.00005 0.00014 -0.00019 0.00005 0.00014 -0.00019 -0.00004 0.00013 -0.00008 -0.00004 0.00013 -0.00008 0.00002 0.00008 -0.00010 0.00002 0.00008 -0.00010 -0.00030 0.00031 -0.00001 -0.00030 0.00031 -0.00001 -0.00021 -0.00057 -0.00021 -0.00058 0.00029 0.00151 -0.00038 0.00084 0.00029 0.00151 -0.00038 0.00084 0.00037 0.00022 0.00022 0.00008 -0.00009 -0.00023 0.00004 -0.00010 0.00007 0.00059 -0.00006 0.00045 -0.00009 -0.00023 0.00004 -0.00010 0.00007 0.00059 -0.00006 0.00045 0.00004 -0.00003 0.00018 0.00011 0.00003 -0.00003 0.00018 0.00011 0.00000 0.00005 -0.00051 -0.00046 0.00000 0.00005 -0.00051 -0.00046 0.00108 -0.00010 0.00115 -0.00003 0.00085 0.00047 0.00078 0.00040 0.00108 -0.00010 0.00115 -0.00003 0.00086 0.00046 0.00079 0.00039 -0.00108 -0.00114 0.00008 0.00003 -0.00108 -0.00114 0.00008 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="155">-0.00022 0.00024 -0.00022 0.00024 0.00007 0.00007 -0.00036 0.00005 0.00013 -0.00036 0.00005 0.00013 0.00029 0.00011 0.00004 0.00011 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00017 0.00016 -0.00017 0.00016 0.00029 0.00052 0.00029 0.00052 0.00030 0.00030 0.00007 0.00007 0.00062 0.00062 -0.00015 0.00012 0.00002 -0.00015 0.00013 0.00002 0.00006 -0.00003 -0.00002 0.00006 -0.00003 -0.00002 -0.00006 -0.00008 0.00014 -0.00006 -0.00008 0.00014 0.00012 -0.00019 0.00009 0.00012 -0.00019 0.00009 0.00014 0.00013 -0.00027 0.00014 0.00014 -0.00027 0.00024 -0.00002 -0.00022 0.00024 -0.00002 -0.00022 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00002 -0.00008 0.00034 -0.00026 -0.00008 0.00034 -0.00026 -0.00109 -0.00006 -0.00105 -0.00011 0.00175 0.00113 0.00000 -0.00062 0.00175 0.00113 0.00000 -0.00062 0.00024 -0.00025 -0.00025 -0.00073 -0.00021 0.00010 0.00026 0.00057 0.00024 -0.00030 -0.00023 -0.00077 -0.00021 0.00010 0.00026 0.00057 0.00023 -0.00031 -0.00023 -0.00077 -0.00017 0.00002 -0.00047 -0.00028 -0.00017 0.00002 -0.00047 -0.00028 0.00011 -0.00016 0.00064 0.00037 0.00011 -0.00016 0.00064 0.00037 -0.00056 0.00004 -0.00075 -0.00015 0.00004 0.00115 0.00023 0.00134 -0.00056 0.00004 -0.00075 -0.00015 0.00010 0.00111 0.00028 0.00129 0.00058 0.00084 -0.00001 0.00025 0.00058 0.00085 -0.00001 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="155">0.00000 0.00020 0.00000 0.00020 0.00007 0.00007 -0.00019 0.00016 0.00008 -0.00019 0.00016 0.00008 0.00012 -0.00001 0.00006 -0.00001 0.00006 -0.00009 -0.00010 -0.00009 -0.00010 -0.00027 0.00005 -0.00027 0.00005 0.00038 0.00014 0.00038 0.00014 0.00025 0.00024 0.00004 0.00004 0.00049 0.00049 -0.00021 0.00018 0.00002 -0.00021 0.00019 0.00002 0.00019 -0.00013 -0.00006 0.00019 -0.00013 -0.00006 -0.00005 0.00005 -0.00001 -0.00005 0.00005 -0.00001 0.00017 -0.00026 0.00009 0.00017 -0.00026 0.00009 0.00018 0.00028 -0.00046 0.00018 0.00028 -0.00046 0.00020 0.00011 -0.00030 0.00020 0.00011 -0.00030 0.00006 0.00002 -0.00008 0.00006 0.00002 -0.00008 -0.00038 0.00065 -0.00027 -0.00038 0.00065 -0.00027 -0.00131 -0.00063 -0.00126 -0.00069 0.00204 0.00263 -0.00038 0.00022 0.00205 0.00264 -0.00038 0.00022 0.00061 -0.00002 -0.00002 -0.00065 -0.00030 -0.00013 0.00030 0.00047 0.00031 0.00029 -0.00029 -0.00031 -0.00030 -0.00013 0.00030 0.00047 0.00031 0.00028 -0.00029 -0.00032 -0.00013 -0.00001 -0.00030 -0.00017 -0.00013 -0.00001 -0.00029 -0.00018 0.00011 -0.00010 0.00012 -0.00009 0.00011 -0.00010 0.00013 -0.00008 0.00052 -0.00007 0.00040 -0.00018 0.00090 0.00162 0.00101 0.00174 0.00052 -0.00006 0.00040 -0.00018 0.00096 0.00157 0.00107 0.00168 -0.00050 -0.00029 0.00007 0.00028 -0.00050 -0.00029 0.00007 0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="155">2.65082 1.87908 2.65082 1.87908 2.40424 2.40424 2.60570 1.94063 1.92120 2.60570 1.94063 1.92120 2.81190 2.66342 2.70488 2.66342 2.70488 2.68834 2.06693 2.68834 2.06693 2.64159 2.07163 2.64159 2.07163 2.72912 2.77037 2.72912 2.77037 2.70337 2.70337 2.07231 2.07231 1.88657 1.88657 2.06112 2.10109 2.12097 2.06112 2.10109 2.12097 2.12629 2.11482 2.04207 2.12629 2.11483 2.04207 2.13642 2.09903 2.04748 2.13642 2.09903 2.04748 2.12989 2.08387 2.06899 2.12989 2.08387 2.06899 2.09198 2.10472 2.08645 2.09198 2.10472 2.08645 2.12570 2.10647 2.05102 2.12570 2.10647 2.05102 2.11498 2.09303 2.07509 2.11498 2.09303 2.07509 2.08740 1.99204 2.20375 2.08740 1.99204 2.20375 -0.00021 -3.14020 -0.00018 -3.14023 0.00039 3.13987 3.13752 -0.00618 0.00039 3.13987 3.13753 -0.00617 0.53042 -2.60755 -2.60755 0.53766 -3.13325 0.03303 0.00487 -3.11204 3.13826 0.02864 0.00012 -3.10950 -3.13325 0.03303 0.00487 -3.11204 3.13826 0.02864 0.00012 -3.10950 -0.00735 -3.13875 3.11025 -0.02115 -0.00735 -3.13875 3.11025 -0.02115 -0.00258 -3.12977 3.10731 -0.01989 -0.00258 -3.12978 3.10731 -0.01989 -3.13901 0.00463 -0.00750 3.13613 -0.00370 3.13963 -3.13513 0.00820 -3.13900 0.00463 -0.00750 3.13614 -0.00366 3.13960 -3.13509 0.00817 -3.13942 -0.01207 0.00015 3.12750 -3.13942 -0.01207 0.00015 3.12750</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">0.000180 0.000053 0.006357 0.001409</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">-1.483745e-06</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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">19 31 20 32 19 20 15 27 28 16 29 30 8 9 11 10 12 13 21 14 22 17 23 18 24 15 19 16 20 17 18 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4028 0.9943 1.4028 0.9943 1.2722 1.2722 1.379 1.0269 1.0166 1.379 1.0269 1.0166 1.4879 1.4094 1.4313 1.4094 1.4313 1.4227 1.0938 1.4227 1.0938 1.398 1.0962 1.398 1.0962 1.444 1.4659 1.444 1.4659 1.4304 1.4304 1.0966 1.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">19 20 15 15 27 16 16 29 8 8 9 7 7 10 7 7 13 8 8 14 7 7 17 8 8 18 9 9 15 10 10 16 5 5 13 6 6 14 11 11 15 12 12 16 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 5 5 5 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="50">31 32 27 28 28 29 30 30 9 11 11 10 12 12 13 21 21 14 22 22 17 23 23 18 24 24 15 19 19 16 20 20 13 17 17 14 18 18 15 25 25 16 26 26 3 13 13 4 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">108.0641 108.0641 118.1056 120.3728 121.5215 118.1056 120.3728 121.5215 121.8163 121.1779 117.0055 121.8162 121.1779 117.0055 122.411 120.2627 117.3122 122.4109 120.2628 117.3122 122.0239 119.4121 118.5393 122.024 119.4121 118.5393 119.8508 120.5755 119.5712 119.8508 120.5754 119.5713 121.7824 120.6855 117.5318 121.7824 120.6855 117.5319 121.1758 119.9207 118.8983 121.1758 119.9208 118.8982 119.621 114.0979 126.281 119.621 114.098 126.281</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">31 31 32 32 27 27 28 28 29 29 30 30 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 9 9 19 19 9 9 15 15 10 10 20 20 10 10 16 16 5 5 13 13 6 6 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">19 19 20 20 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">3 13 4 14 13 17 13 17 14 18 14 18 10 12 10 12 13 21 13 21 17 23 17 23 14 22 14 22 18 24 18 24 15 19 15 19 16 20 16 20 15 25 15 25 16 26 16 26 5 17 5 17 1 3 1 3 6 18 6 18 2 4 2 4 11 25 11 25 12 26 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">0.0626 -179.8836 0.0616 -179.8825 -0.0945 179.7505 179.7887 -0.3664 -0.095 179.7501 179.7887 -0.3663 30.3562 -149.4004 -149.4003 30.843 -179.5044 1.9 0.2618 -178.3338 179.7911 1.6244 0.0232 -178.1435 -179.5045 1.9 0.2618 -178.3337 179.7911 1.6246 0.0232 -178.1433 -0.4136 -179.8365 178.2212 -1.2017 -0.4136 -179.8363 178.2211 -1.2016 -0.1538 -179.317 178.0283 -1.1349 -0.1538 -179.317 178.0281 -1.135 -179.8814 0.269 -0.4528 179.6976 -0.2631 179.7949 -179.6875 0.3704 -179.8813 0.269 -0.4528 179.6975 -0.2646 179.7957 -179.6889 0.3714 -179.8468 -0.6752 0.0046 179.1762 -179.8468 -0.6753 0.0046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="2.8243"
                                 y3="-2.6717"
                                 z3="-0.0390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.8242"
                                 y3="-2.6717"
                                 z3="0.0390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.7089"
                                 y3="-1.6358"
                                 z3="-0.7752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.7088"
                                 y3="-1.6359"
                                 z3="0.7752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="4.9062" y3="0.8596" z3="0.4353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.9062"
                                 y3="0.8595"
                                 z3="-0.4353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.7206" y3="0.8345" z3="0.0637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.7206"
                                 y3="0.8346"
                                 z3="-0.0637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.4436"
                                 y3="-0.3316"
                                 z3="-0.1879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4436"
                                 y3="-0.3316"
                                 z3="0.1879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.3871"
                                 y3="2.0017"
                                 z3="0.4366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.3871"
                                 y3="2.0016"
                                 z3="-0.4366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.8332"
                                 y3="-0.3305"
                                 z3="-0.0666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.8333"
                                 y3="-0.3305"
                                 z3="0.0665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4998"
                                 y3="0.8368"
                                 z3="0.3063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.4998"
                                 y3="0.8368"
                                 z3="-0.3063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.7766"
                                 y3="2.0028"
                                 z3="0.5578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.7766"
                                 y3="2.0028"
                                 z3="-0.5578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.5590"
                                 y3="-1.5657"
                                 z3="-0.3337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.5590"
                                 y3="-1.5657"
                                 z3="0.3337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.9419"
                                 y3="-1.2337"
                                 z3="-0.5287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.9419"
                                 y3="-1.2336"
                                 z3="0.5287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.8645"
                                 y3="2.9247"
                                 z3="0.6723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.8646"
                                 y3="2.9246"
                                 z3="-0.6723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.2834"
                                 y3="2.9173"
                                 z3="0.8556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.2834"
                                 y3="2.9173"
                                 z3="-0.8556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.4554"
                                 y3="0.0278"
                                 z3="0.2692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.3706"
                                 y3="1.7159"
                                 z3="0.7079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.4554"
                                 y3="0.0277"
                                 z3="-0.2692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.3707"
                                 y3="1.7159"
                                 z3="-0.7079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.3197"
                                 y3="-3.4986"
                                 z3="-0.2213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.3196"
                                 y3="-3.4986"
                                 z3="0.2214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O4/c15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20/h1-6,17,19H,15-16H2">
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="224">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1795</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.5226 -88.4191 -121.1983</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0010 15.4720 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.1426 16.9609 -15.8183 -0.0010 15.4720 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0240 -50.1376 0.0021 0.0052 75.7910 0.0079 -0.0009 -3.0290 0.0028 9.5308</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6668.5180 -1334.7511 -246.8352 0.0020 497.8386 -0.0386 -0.0065 -35.1384 -0.0014 -1169.9327 -1324.0932 -346.3129 -0.0075 44.9195 -0.0019</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.893027"
                                 y3="-2.66856"
                                 z3="-0.692711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.892993"
                                 y3="-2.668591"
                                 z3="0.692719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.947518"
                                 y3="-1.7104"
                                 z3="-0.232902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.947496"
                                 y3="-1.710456"
                                 z3="0.23292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.99637"
                                 y3="0.879939"
                                 z3="0.486319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.996379"
                                 y3="0.87988"
                                 z3="-0.486317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.740963"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.74097"
                                 y3="0.822805"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.333055"
                                 z3="-0.178899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.509143"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-1.449772"
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                                 z3="-0.457556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="2.925401"
                                 y3="-0.350041"
                                 z3="-0.045152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.925397"
                                 y3="-0.350072"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.624753"
                                 y3="0.850876"
                                 z3="0.347037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.624761"
                                 y3="0.850833"
                                 z3="-0.347038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a17"
                                 x3="2.841101"
                                 y3="2.022088"
                                 z3="0.592561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.841122"
                                 y3="2.022051"
                                 z3="-0.592576">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="3.685199"
                                 y3="-1.574461"
                                 z3="-0.314388">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a20"
                                 x3="-3.685179"
                                 y3="-1.574497"
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                                 z3="-0.506869">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-1.024862"
                                 y3="-1.257382"
                                 z3="0.506888">
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                              </property>
                           </atom>
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                                 id="a23"
                                 x3="0.888813"
                                 y3="2.91651"
                                 z3="0.688125">
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                                 x3="-0.888844"
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                                 z3="-0.688155">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="3.347975"
                                 y3="2.942983"
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                              </property>
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                                 x3="-3.348007"
                                 y3="2.942937"
                                 z3="-0.904942">
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                              </property>
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                                 x3="5.519557"
                                 y3="0.015402"
                                 z3="0.303899">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="1.738265"
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                              </property>
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                                 x3="-5.519556"
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                           </atom>
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                                 x3="-5.467143"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.49421"
                                 y3="-3.444669"
                                 z3="-0.850171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.494165"
                                 y3="-3.44471"
                                 z3="0.850176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O4/c15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20/h1-6,17,19H,15-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,18,9,10,7,8,13,14,15,16,19,20,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:32OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s5s13;s6s14;s11s15;s12s16;s1s3s13;s2s4s14;s9;s10;s11;s12;s17;s18;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.949575 0.000000 2.313099 7.952893 0.000000 7.952896 2.313098 9.905972 0.000000 4.290223 8.653134 2.688777 10.278854 0.000000 8.653136 4.290223 10.278855 2.688779 10.039974 0.000000 4.171071 5.078129 4.919559 6.229256 4.276424 5.764219 0.000000 5.078130 4.171071 6.229256 4.919559 5.764219 4.276424 1.487933 0.000000 2.762916 5.058981 3.704373 6.614762 3.751612 6.624772 1.409425 2.532119 0.000000 5.058985 2.762916 6.614763 3.704373 6.624771 3.751612 2.532118 1.409426 3.039425 0.000000 5.023210 6.382910 5.148091 7.400499 3.720395 6.611020 1.431333 2.543180 2.422242 3.780401 0.000000 6.382909 5.023210 7.400499 5.148092 6.611021 3.720394 2.543180 1.431332 3.780401 2.422242 3.040498 0.000000 2.407470 6.306650 2.444337 7.994408 2.466623 8.028819 2.481910 3.849456 1.422655 4.440233 2.822867 4.985023 0.000000 6.306655 2.407470 7.994410 2.444336 8.028819 2.466622 3.849457 2.481911 4.440234 1.422657 4.985023 2.822867 5.851495 0.000000 3.742048 7.415332 2.940437 8.947451 1.378978 8.661365 2.897516 4.385378 2.480742 5.271326 2.463937 5.265573 1.443989 6.666173 0.000000 7.415334 3.742049 8.947452 2.940439 8.661365 1.378978 4.385378 2.897516 5.271327 2.480743 5.265572 2.463936 6.666172 1.443989 7.282663 0.000000 4.863826 7.408936 4.364613 8.644273 2.441512 7.993417 2.474940 3.834605 2.813530 4.964121 1.398012 4.417543 2.457800 6.259336 1.430430 6.637925 0.000000 7.408936 4.863826 8.644274 4.364615 7.993417 2.441512 3.834606 2.474940 4.964122 2.813530 4.417542 1.398012 6.259336 2.457801 6.637926 1.430431 5.804499 0.000000 1.402754 6.744182 1.272230 8.651095 2.895579 9.023477 3.815849 5.039760 2.508912 5.363355 4.288782 6.260098 1.465941 6.732635 2.514635 7.701858 3.803974 7.456886 0.000000 6.744189 1.402753 8.651097 1.272230 9.023476 2.895580 5.039759 3.815849 5.363355 2.508912 6.260096 4.288782 6.732633 1.465941 7.701857 2.514636 7.456884 3.803975 7.397153 0.000000 2.348609 4.333618 3.958207 6.035048 4.618149 6.389352 2.176425 2.763889 1.093825 2.783143 3.426774 4.093697 2.156022 4.090550 3.454452 5.107761 3.906700 5.070300 2.686057 4.791628 0.000000 4.333626 2.348608 6.035050 3.958206 6.389350 4.618149 2.763888 2.176425 2.783144 1.093825 4.093697 3.426774 4.090549 2.156023 5.107760 3.454451 5.070299 3.906700 4.791628 2.686056 2.286729 0.000000 6.092339 6.745031 6.223317 7.461805 4.589158 6.337403 2.188960 2.758555 3.419974 4.070537 1.096233 2.759621 3.918640 5.062822 3.445076 5.070595 2.149546 4.043843 5.384573 6.421076 4.343714 4.595256 0.000000 6.745027 6.092338 7.461804 6.223317 6.337404 4.589158 2.758556 2.188960 4.070537 3.419974 2.759623 1.096233 5.062822 3.918641 5.070597 3.445076 4.043845 2.149546 6.421077 5.384573 4.595256 4.343714 2.248158 0.000000 5.852248 8.395503 5.050459 9.535245 2.673683 8.707478 3.463260 4.707309 3.910034 5.903491 2.164800 5.075204 3.453289 7.137127 2.182830 7.386713 1.096601 6.433935 4.691238 8.379831 5.003293 6.076445 2.468841 4.526502 0.000000 8.395501 5.852248 9.535246 5.050461 8.707480 2.673683 4.707309 3.463260 5.903492 3.910034 5.075205 2.164800 7.137127 3.453289 7.386714 2.182830 6.433936 1.096601 8.379834 4.691239 6.076447 5.003293 4.526500 2.468841 6.936264 0.000000 3.885298 8.838891 1.895726 10.608620 1.026852 10.580958 4.852125 6.323249 4.054367 7.038443 4.531972 7.287188 2.642921 8.456817 2.071270 9.205445 3.359203 8.644724 2.504957 9.341042 4.741251 6.670127 5.477942 7.104091 3.694282 9.416233 0.000000 5.306396 9.450743 3.626304 10.983456 1.016610 10.572428 4.863736 6.329519 4.564907 7.300477 4.037490 7.028322 3.386801 8.677975 2.086319 9.201984 2.646649 8.422484 3.912128 9.743615 5.505779 7.154306 4.728047 6.624583 2.441926 9.051596 1.783106 0.000000 8.838894 3.885299 10.608621 1.895728 10.580958 1.026852 6.323249 4.852125 7.038443 4.054368 7.287188 4.531972 8.456816 2.642920 9.205445 2.071270 8.644724 3.359203 9.341042 2.504959 6.670127 4.741251 7.104090 5.477941 9.416232 3.694282 11.055832 11.171773 0.000000 9.450744 5.306396 10.983458 3.626306 10.572428 1.016610 6.329519 4.863736 7.300478 4.564906 7.028320 4.037489 8.677974 3.386800 9.201984 2.086319 8.422484 2.646649 9.743617 3.912129 7.154307 5.505778 6.624580 4.728047 9.051594 2.441926 11.171773 11.039544 1.783107 0.000000 0.994264 6.616583 2.345381 8.685792 4.769164 9.535420 5.160669 6.063155 3.751429 5.981187 5.964107 7.367328 3.247818 7.182584 4.461172 8.329720 5.691526 8.371847 1.954794 7.509823 3.316582 5.200754 7.044079 7.726694 6.625995 9.360579 4.172050 5.774892 9.670473 10.352586 0.000000 6.616580 0.994264 8.685787 2.345381 9.535417 4.769165 6.063154 5.160669 5.981181 3.751429 7.367330 5.964107 7.182577 3.247818 8.329717 4.461173 8.371848 5.691527 7.509814 1.954794 5.200744 3.316581 7.726699 7.044079 9.360582 6.625996 9.670469 10.352584 4.172051 5.774894 7.192258 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6735072 0.1614407 0.1335988</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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 10440 NPrTT= 54412 LenC2= 8874 LenP2D= 28772.</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= 224 RedAO= T EigKep= 3.24D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 32 MxSgA2= 32.</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">-949.553822308371</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.686070652592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132248344221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.788121755185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102051102593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.038767222460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.749354532725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.883262814310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.844495591851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.939992617280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056729802970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.951530760138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011538142858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.951892497390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000361737252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.951902624256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010126867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.951907663425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005039169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.951852011523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055651903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.951852076310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.951852196401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.951852316641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.951852330212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.951852330771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.951852330772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.951852330783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-949.951852331</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.468362971965e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.112211613461e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.770011104887e+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=323399630.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171830 IEndB=      171830 NGot=   939524096 MDV=   621819667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819667 LenY=   621769050</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=  25200 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">-8.84407988e-05 4.64046257e-01 1.81172571e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023116340 -0.018689851 0.007397907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023096599 -0.018680089 -0.007389141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044114998 -0.008151010 -0.010513144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044229361 -0.008157844 0.010562076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019319242 0.004163826 0.003274865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019253865 0.004287237 -0.003310686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009085178 -0.006035814 -0.003133684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009099389 -0.006248509 0.003176038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001886469 0.001011845 0.000371725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001795749 0.001109946 -0.000411291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020159292 0.012103839 0.005549463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020216285 0.012223299 -0.005578287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010180128 -0.020081670 -0.002381654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010349953 -0.020113934 0.002420689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057723779 0.008602080 0.002768065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057764237 0.008632203 -0.002792281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012085316 0.016040194 0.003032283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012069574 0.016013747 -0.003026308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014277119 0.018137165 0.003752934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014381917 0.018105856 -0.003807023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001378715 -0.003160693 0.000295186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001399345 -0.003209314 -0.000278282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006257891 0.002456084 0.000475473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006280720 0.002484949 -0.000483835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004724975 0.003741050 0.001771004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004719369 0.003741019 -0.001770108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002730273 -0.005335145 -0.006453291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001110390 0.003341080 0.001480777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002727460 -0.005335272 0.006452308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001058385 0.003240075 -0.001448400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006761166 -0.008123746 -0.004067919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006750488 -0.008112603 0.004064539</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057764237</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013991769</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">1</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">-949.987161746636</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987263522446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101775810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987254326050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009196396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987265037442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010711392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987265229772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987265329793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987265338143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987265338804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987265338813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987265338853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-949.987265339</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.455122160921e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.055430381838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.742378849670e+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=323399630.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171830 IEndB=      171830 NGot=   939524096 MDV=   621819667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819667 LenY=   621769050</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=  25200 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"/>
                  </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>
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                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2178.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T10:41:49.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="224">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="224">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   N  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|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">1.13235 0.85939 0.95205 0.89379 1.18740 1.00575 1.25474 0.41862 0.23786 0.49745 1.13235 0.85939 0.95205 0.89379 1.18740 1.00574 1.25474 0.41862 0.23786 0.49745 1.13250 0.85923 0.96691 0.87152 1.03614 1.27708 1.07066 0.22094 0.46908 0.41585 1.13250 0.85923 0.96691 0.87152 1.03614 1.27709 1.07066 0.22094 0.46908 0.41585 1.15906 0.83133 0.81645 0.76626 0.95942 1.02497 1.16574 0.18689 0.25921 0.50792 1.15906 0.83133 0.81645 0.76626 0.95942 1.02497 1.16574 0.18689 0.25922 0.50792 1.17430 0.81388 0.74715 0.44747 0.90320 0.90674 0.81058 -0.12641 -0.24615 0.17542 1.17430 0.81388 0.74715 0.44747 0.90320 0.90673 0.81058 -0.12641 -0.24615 0.17541 1.17436 0.81385 0.74782 0.62746 0.91447 0.93948 0.75784 0.12346 0.17923 0.21868 1.17436 0.81385 0.74782 0.62746 0.91447 0.93948 0.75784 0.12346 0.17923 0.21868 1.17441 0.81397 0.75419 0.56160 0.92804 0.91943 0.75560 0.09254 0.16128 0.21794 1.17441 0.81397 0.75419 0.56160 0.92804 0.91943 0.75560 0.09254 0.16128 0.21794 1.17422 0.81396 0.74198 0.44442 0.91571 0.86908 0.86310 -0.09243 -0.06557 0.23646 1.17422 0.81396 0.74198 0.44442 0.91571 0.86908 0.86310 -0.09243 -0.06557 0.23646 1.17444 0.81392 0.76715 0.36022 0.84490 0.93428 0.77288 -0.03803 -0.10805 0.14929 1.17444 0.81392 0.76715 0.36022 0.84490 0.93428 0.77288 -0.03803 -0.10805 0.14929 1.17431 0.81411 0.74383 0.54132 0.92001 0.89917 0.81824 0.14411 0.10748 0.26208 1.17431 0.81411 0.74383 0.54132 0.92001 0.89916 0.81824 0.14411 0.10748 0.26208 1.17463 0.81382 0.80142 0.25322 0.84621 0.85486 0.74107 0.10412 0.11930 0.17323 1.17463 0.81382 0.80142 0.25322 0.84621 0.85487 0.74107 0.10412 0.11930 0.17323 0.51235 0.20554 0.51235 0.20554 0.51705 0.25015 0.51705 0.25015 0.51484 0.26500 0.51484 0.26500 0.46869 0.15709 0.49585 0.20063 0.46869 0.15709 0.49585 0.20063 0.47249 0.14350 0.47249 0.14350</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.439407 -0.439407 -0.319907 -0.319907 -0.677253 -0.677253 0.393834 0.393834 -0.496636 -0.496636 -0.378990 -0.378989 0.099073 0.099072 0.328996 0.328997 -0.424655 -0.424655 0.118117 0.118117 0.282118 0.282118 0.232801 0.232801 0.220163 0.220163 0.374215 0.303518 0.374215 0.303518 0.384014 0.384015</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">-4.90921533e-06 1.04614828e+00 -9.47639230e-06</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 2.6590 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6590</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.3157 -92.6789 -119.0430</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 5.6421 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3635 13.0003 -13.3638 0.0000 5.6421 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0019 -33.7583 -0.0005 0.0015 108.6606 -0.0014 -0.0002 -8.3606 0.0000 35.2710</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7214.6222 -1425.9966 -256.0361 -0.0183 189.5313 -0.0128 0.0019 -86.4475 0.0024 -1280.4192 -1323.5502 -330.2465 0.0026 -31.4944 -0.0062</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">-949.9872653</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.92E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.298E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.2702365,9.6653945,-9.9356309,-0.000033,4.1947705,-0.0000311</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000049 1.0461483 -0.0000095</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="2.89302723"
                        y3="-2.6685602"
                        z3="-0.69271137">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000131013 0.000069480 0.000066929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000130679 0.000069501 -0.000065485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001572 -0.000015978 0.000096658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001971 -0.000015391 -0.000095139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000093354 0.000033031 0.000071845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000093333 0.000033050 -0.000072059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000017620 -0.000005218 0.000044639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017617 -0.000006135 -0.000044511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000039825 -0.000038815 -0.000005702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000040636 -0.000038305 0.000005730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000164410 -0.000002453 -0.000024478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000164230 -0.000001942 0.000024140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000230708 0.000013226 0.000004519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000231992 0.000013575 -0.000003030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000269750 -0.000040749 0.000076608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000270001 -0.000040605 -0.000076264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000210470 0.000070376 -0.000029113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000210115 0.000069898 0.000029031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000119191 -0.000022472 -0.000125928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000119104 -0.000023522 0.000121261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000023118 0.000044648 0.000005257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000022995 0.000044534 -0.000005269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000023070 -0.000002230 0.000000294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000023057 -0.000002235 -0.000000143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010275 0.000006373 -0.000002441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010219 0.000006441 0.000002450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000039208 -0.000021674 -0.000114206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000032057 0.000012712 0.000004676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000039199 -0.000021578 0.000114373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000032088 0.000012625 -0.000004700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000015977 -0.000100149 -0.000053573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000015996 -0.000100018 0.000053629</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.89299279"
                        y3="-2.66859138"
                        z3="0.69271948"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.94751783"
                        y3="-1.71040005"
                        z3="-0.23290167"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.94749569"
                        y3="-1.7104559"
                        z3="0.23291952"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.99637048"
                        y3="0.87993882"
                        z3="0.48631936"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.9963793"
                        y3="0.87988024"
                        z3="-0.48631738"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.74096284"
                        y3="0.82281335"
                        z3="0.06673952"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.74097038"
                        y3="0.82280501"
                        z3="-0.06674524"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.50914823"
                        y3="-0.33305537"
                        z3="-0.17889905"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.50914278"
                        y3="-0.33306997"
                        z3="0.17890682"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.44975083"
                        y3="2.00332552"
                        z3="0.45753907"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.44977172"
                        y3="2.00330469"
                        z3="-0.45755621"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.92540097"
                        y3="-0.35004109"
                        z3="-0.04515197"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.92539666"
                        y3="-0.35007235"
                        z3="0.04516187"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.62475264"
                        y3="0.85087552"
                        z3="0.34703662"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.62476072"
                        y3="0.85083281"
                        z3="-0.34703836"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.84110081"
                        y3="2.02208805"
                        z3="0.59256091"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.84112178"
                        y3="2.02205149"
                        z3="-0.59257622"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6851987"
                        y3="-1.57446062"
                        z3="-0.3143877"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.68517933"
                        y3="-1.57449705"
                        z3="0.31441535"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.02487678"
                        y3="-1.25737648"
                        z3="-0.50686914"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.02486162"
                        y3="-1.25738192"
                        z3="0.50688756"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.88881344"
                        y3="2.91651039"
                        z3="0.68812481"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.88884435"
                        y3="2.91649243"
                        z3="-0.68815539"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.34797504"
                        y3="2.94298257"
                        z3="0.90491659"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.3480069"
                        y3="2.94293657"
                        z3="-0.90494182"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.51955696"
                        y3="0.01540178"
                        z3="0.30389947"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.46712502"
                        y3="1.73826524"
                        z3="0.76047421"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.51955573"
                        y3="0.01533784"
                        z3="-0.30389372"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.46714331"
                        y3="1.73819899"
                        z3="-0.76048023"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.49421041"
                        y3="-3.44466929"
                        z3="-0.85017129"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.49416516"
                        y3="-3.44470966"
                        z3="0.85017562"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12N2O4/c15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20/h1-6,17,19H,15-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,18,9,10,7,8,13,14,15,16,19,20,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:32OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s5s13;s6s14;s11s15;s12s16;s1s3s13;s2s4s14;s9;s10;s11;s12;s17;s18;s5;s5;s6;s6;s1;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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000016475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12N2O4)]</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="2.89303"
                        y3="-2.66856"
                        z3="-0.69271"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.89299"
                        y3="-2.66859"
                        z3="0.69272"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.94752"
                        y3="-1.7104"
                        z3="-0.2329"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.9475"
                        y3="-1.71046"
                        z3="0.23292"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.99637"
                        y3="0.87994"
                        z3="0.48632"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.99638"
                        y3="0.87988"
                        z3="-0.48632"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.74096"
                        y3="0.82281"
                        z3="0.06674"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.74097"
                        y3="0.82281"
                        z3="-0.06675"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.50915"
                        y3="-0.33306"
                        z3="-0.1789"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.50914"
                        y3="-0.33307"
                        z3="0.17891"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.44975"
                        y3="2.00333"
                        z3="0.45754"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.44977"
                        y3="2.00331"
                        z3="-0.45756"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9254"
                        y3="-0.35004"
                        z3="-0.04515"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.9254"
                        y3="-0.35007"
                        z3="0.04516"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.62475"
                        y3="0.85088"
                        z3="0.34704"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.62476"
                        y3="0.85083"
                        z3="-0.34704"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.8411"
                        y3="2.02209"
                        z3="0.59256"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.84112"
                        y3="2.02205"
                        z3="-0.59258"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6852"
                        y3="-1.57446"
                        z3="-0.31439"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.68518"
                        y3="-1.5745"
                        z3="0.31442"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.02488"
                        y3="-1.25738"
                        z3="-0.50687"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.02486"
                        y3="-1.25738"
                        z3="0.50689"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.88881"
                        y3="2.91651"
                        z3="0.68813"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.88884"
                        y3="2.91649"
                        z3="-0.68816"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.34797"
                        y3="2.94298"
                        z3="0.90492"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.34801"
                        y3="2.94294"
                        z3="-0.90494"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.51956"
                        y3="0.0154"
                        z3="0.3039"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.46713"
                        y3="1.73827"
                        z3="0.76047"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.51956"
                        y3="0.01534"
                        z3="-0.30389"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.46714"
                        y3="1.7382"
                        z3="-0.76048"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.49421"
                        y3="-3.44467"
                        z3="-0.85017"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.49417"
                        y3="-3.44471"
                        z3="0.85018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <formula concise="C 14 H 12 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</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/C14H12N2O4/c15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20/h1-6,17,19H,15-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,18,9,10,7,8,13,14,15,16,19,20,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:32OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s5s13;s6s14;s11s15;s12s16;s1s3s13;s2s4s14;s9;s10;s11;s12;s17;s18;s5;s5;s6;s6;s1;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-15317.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=000016475-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">000016475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000275 0.000084 0.005205 0.001536</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.584554e-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">1417.5520691044</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="2.893027"
                                 y3="-2.66856"
                                 z3="-0.692711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.892993"
                                 y3="-2.668591"
                                 z3="0.692719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.947518"
                                 y3="-1.7104"
                                 z3="-0.232902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.947496"
                                 y3="-1.710456"
                                 z3="0.23292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.99637"
                                 y3="0.879939"
                                 z3="0.486319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.996379"
                                 y3="0.87988"
                                 z3="-0.486317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.740963"
                                 y3="0.822813"
                                 z3="0.06674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.74097"
                                 y3="0.822805"
                                 z3="-0.066745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.509148"
                                 y3="-0.333055"
                                 z3="-0.178899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.509143"
                                 y3="-0.33307"
                                 z3="0.178907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.449751"
                                 y3="2.003326"
                                 z3="0.457539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.449772"
                                 y3="2.003305"
                                 z3="-0.457556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.925401"
                                 y3="-0.350041"
                                 z3="-0.045152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.925397"
                                 y3="-0.350072"
                                 z3="0.045162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.624753"
                                 y3="0.850876"
                                 z3="0.347037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.624761"
                                 y3="0.850833"
                                 z3="-0.347038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.841101"
                                 y3="2.022088"
                                 z3="0.592561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.841122"
                                 y3="2.022051"
                                 z3="-0.592576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.685199"
                                 y3="-1.574461"
                                 z3="-0.314388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.685179"
                                 y3="-1.574497"
                                 z3="0.314415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.024877"
                                 y3="-1.257376"
                                 z3="-0.506869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.024862"
                                 y3="-1.257382"
                                 z3="0.506888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.888813"
                                 y3="2.91651"
                                 z3="0.688125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.888844"
                                 y3="2.916492"
                                 z3="-0.688155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.347975"
                                 y3="2.942983"
                                 z3="0.904917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.348007"
                                 y3="2.942937"
                                 z3="-0.904942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.519557"
                                 y3="0.015402"
                                 z3="0.303899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.467125"
                                 y3="1.738265"
                                 z3="0.760474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.519556"
                                 y3="0.015338"
                                 z3="-0.303894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.467143"
                                 y3="1.738199"
                                 z3="-0.76048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.49421"
                                 y3="-3.444669"
                                 z3="-0.850171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.494165"
                                 y3="-3.44471"
                                 z3="0.850176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O4/c15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20/h1-6,17,19H,15-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,18,9,10,7,8,13,14,15,16,19,20,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:32OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s5s13;s6s14;s11s15;s12s16;s1s3s13;s2s4s14;s9;s10;s11;s12;s17;s18;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.949575 0.000000 2.313099 7.952894 0.000000 7.952896 2.313098 9.905973 0.000000 4.290222 8.653133 2.688777 10.278853 0.000000 8.653135 4.290222 10.278855 2.688779 10.039973 0.000000 4.171071 5.078128 4.919559 6.229256 4.276424 5.764219 0.000000 5.078129 4.171071 6.229256 4.919560 5.764218 4.276424 1.487933 0.000000 2.762916 5.058981 3.704374 6.614762 3.751611 6.624772 1.409425 2.532118 0.000000 5.058985 2.762915 6.614763 3.704373 6.624771 3.751611 2.532118 1.409426 3.039425 0.000000 5.023210 6.382910 5.148091 7.400500 3.720394 6.611020 1.431333 2.543180 2.422242 3.780402 0.000000 6.382909 5.023209 7.400500 5.148092 6.611021 3.720394 2.543181 1.431333 3.780401 2.422242 3.040499 0.000000 2.407470 6.306650 2.444337 7.994408 2.466622 8.028819 2.481910 3.849456 1.422656 4.440233 2.822867 4.985023 0.000000 6.306655 2.407470 7.994411 2.444337 8.028819 2.466621 3.849457 2.481912 4.440234 1.422657 4.985023 2.822867 5.851495 0.000000 3.742049 7.415333 2.940437 8.947452 1.378977 8.661365 2.897516 4.385378 2.480743 5.271327 2.463937 5.265574 1.443990 6.666174 0.000000 7.415334 3.742048 8.947453 2.940439 8.661364 1.378977 4.385378 2.897516 5.271327 2.480743 5.265573 2.463937 6.666172 1.443989 7.282664 0.000000 4.863826 7.408936 4.364613 8.644274 2.441511 7.993417 2.474940 3.834605 2.813529 4.964121 1.398012 4.417543 2.457800 6.259336 1.430430 6.637926 0.000000 7.408935 4.863825 8.644274 4.364615 7.993417 2.441511 3.834606 2.474940 4.964121 2.813530 4.417543 1.398012 6.259336 2.457800 6.637926 1.430430 5.804499 0.000000 1.402754 6.744182 1.272230 8.651096 2.895579 9.023477 3.815849 5.039760 2.508913 5.363355 4.288783 6.260099 1.465942 6.732636 2.514636 7.701859 3.803975 7.456886 0.000000 6.744188 1.402752 8.651097 1.272231 9.023475 2.895580 5.039759 3.815849 5.363354 2.508911 6.260096 4.288782 6.732633 1.465941 7.701857 2.514636 7.456884 3.803975 7.397152 0.000000 2.348609 4.333618 3.958207 6.035048 4.618148 6.389351 2.176424 2.763888 1.093824 2.783143 3.426774 4.093698 2.156022 4.090551 3.454452 5.107761 3.906699 5.070299 2.686058 4.791628 0.000000 4.333626 2.348608 6.035051 3.958206 6.389350 4.618148 2.763888 2.176425 2.783144 1.093825 4.093698 3.426774 4.090549 2.156023 5.107761 3.454451 5.070299 3.906700 4.791629 2.686056 2.286730 0.000000 6.092339 6.745030 6.223317 7.461805 4.589158 6.337402 2.188960 2.758554 3.419974 4.070536 1.096233 2.759621 3.918640 5.062821 3.445077 5.070595 2.149547 4.043843 5.384573 6.421075 4.343714 4.595256 0.000000 6.745026 6.092338 7.461803 6.223318 6.337403 4.589158 2.758556 2.188959 4.070536 3.419974 2.759622 1.096233 5.062821 3.918640 5.070597 3.445076 4.043845 2.149546 6.421077 5.384572 4.595255 4.343714 2.248157 0.000000 5.852248 8.395503 5.050460 9.535246 2.673683 8.707478 3.463260 4.707308 3.910034 5.903491 2.164799 5.075205 3.453289 7.137127 2.182830 7.386713 1.096602 6.433935 4.691239 8.379831 5.003293 6.076446 2.468841 4.526501 0.000000 8.395502 5.852248 9.535246 5.050462 8.707479 2.673683 4.707310 3.463261 5.903492 3.910035 5.075205 2.164800 7.137128 3.453289 7.386715 2.182830 6.433936 1.096602 8.379834 4.691239 6.076447 5.003294 4.526500 2.468842 6.936264 0.000000 3.885298 8.838891 1.895726 10.608620 1.026852 10.580958 4.852125 6.323249 4.054368 7.038443 4.531972 7.287189 2.642921 8.456818 2.071270 9.205445 3.359202 8.644724 2.504958 9.341041 4.741251 6.670128 5.477942 7.104090 3.694282 9.416233 0.000000 5.306396 9.450743 3.626304 10.983457 1.016609 10.572428 4.863736 6.329518 4.564906 7.300477 4.037489 7.028322 3.386800 8.677975 2.086318 9.201984 2.646649 8.422485 3.912128 9.743615 5.505778 7.154307 4.728048 6.624582 2.441927 9.051596 1.783106 0.000000 8.838894 3.885299 10.608621 1.895729 10.580958 1.026852 6.323249 4.852126 7.038443 4.054368 7.287189 4.531972 8.456817 2.642920 9.205445 2.071270 8.644725 3.359203 9.341043 2.504959 6.670128 4.741251 7.104090 5.477942 9.416233 3.694282 11.055832 11.171773 0.000000 9.450744 5.306396 10.983457 3.626306 10.572427 1.016610 6.329519 4.863736 7.300477 4.564906 7.028320 4.037489 8.677974 3.386799 9.201984 2.086318 8.422484 2.646649 9.743617 3.912129 7.154307 5.505778 6.624579 4.728047 9.051594 2.441926 11.171773 11.039543 1.783106 0.000000 0.994263 6.616583 2.345381 8.685792 4.769164 9.535419 5.160668 6.063154 3.751429 5.981186 5.964107 7.367328 3.247818 7.182584 4.461172 8.329720 5.691525 8.371847 1.954794 7.509822 3.316581 5.200754 7.044079 7.726693 6.625996 9.360579 4.172050 5.774892 9.670473 10.352585 0.000000 6.616580 0.994264 8.685787 2.345381 9.535416 4.769165 6.063154 5.160670 5.981182 3.751429 7.367331 5.964107 7.182577 3.247819 8.329718 4.461173 8.371848 5.691527 7.509814 1.954795 5.200744 3.316581 7.726699 7.044079 9.360582 6.625997 9.670469 10.352584 4.172052 5.774894 7.192257 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12N2O4</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="2.883838"
                                 y3="2.593743"
                                 z3="0.729967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.883837"
                                 y3="2.593747"
                                 z3="-0.729954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.944093"
                                 y3="1.635597"
                                 z3="0.296684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.944092"
                                 y3="1.635599"
                                 z3="-0.296688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.002229"
                                 y3="-0.95474"
                                 z3="-0.421856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.00223"
                                 y3="-0.95474"
                                 z3="0.421851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.741766"
                                 y3="-0.897639"
                                 z3="-0.057182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.741765"
                                 y3="-0.89764"
                                 z3="0.057184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.506713"
                                 y3="0.258232"
                                 z3="0.198346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.506714"
                                 y3="0.258232"
                                 z3="-0.198349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.45554"
                                 y3="-2.078147"
                                 z3="-0.438813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.455541"
                                 y3="-2.078145"
                                 z3="0.438819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.924573"
                                 y3="0.275227"
                                 z3="0.082872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.924574"
                                 y3="0.275225"
                                 z3="-0.082876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.62893"
                                 y3="-0.925685"
                                 z3="-0.300271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.628931"
                                 y3="-0.925685"
                                 z3="0.300269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.848516"
                                 y3="-2.0969"
                                 z3="-0.555883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.848516"
                                 y3="-2.096899"
                                 z3="0.555887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.680829"
                                 y3="1.49965"
                                 z3="0.361886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.680828"
                                 y3="1.499647"
                                 z3="-0.3619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.018248"
                                 y3="1.18255"
                                 z3="0.520047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.018249"
                                 y3="1.182547"
                                 z3="-0.520055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.897627"
                                 y3="-2.991333"
                                 z3="-0.676616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.897628"
                                 y3="-2.99133"
                                 z3="0.676628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.359381"
                                 y3="-3.017792"
                                 z3="-0.861681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.359382"
                                 y3="-3.017789"
                                 z3="0.861688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.523016"
                                 y3="-0.0902"
                                 z3="-0.232702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.476485"
                                 y3="-1.813062"
                                 z3="-0.689921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.523017"
                                 y3="-0.090201"
                                 z3="0.2327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.476485"
                                 y3="-1.813063"
                                 z3="0.689918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.482937"
                                 y3="3.369855"
                                 z3="0.895168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.482933"
                                 y3="3.369863"
                                 z3="-0.895147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O4/c15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20/h1-6,17,19H,15-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,18,9,10,7,8,13,14,15,16,19,20,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:32OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s5s13;s6s14;s11s15;s12s16;s1s3s13;s2s4s14;s9;s10;s11;s12;s17;s18;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6735072 0.1614407 0.1335988</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= 10440 NPrTT= 54412 LenC2= 8874 LenP2D= 28772.</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= 224 RedAO= T EigKep= 3.24D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 32 MxSgA2= 32.</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">-949.612263924149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.734685224351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122421300202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825680282961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090995058610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.043946809266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.781733473696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.916935963616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.872989154350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.976264227123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059328263507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.986805210573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010540983450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987246745137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000441534564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987260851662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014106525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987270837947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009986285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987264304931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006533016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987264134376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000170555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987264461596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000327221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987264507726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987264527887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987264528715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987264528740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.987264528733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-949.987264529</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.455122130315e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.055430403475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.742378856810e+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=323399998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172198 IEndB=      172198 NGot=   939524096 MDV=   621819299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819299 LenY=   621768682</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=  25200 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523548 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=323237422.</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= 25200 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.10D-14 1.01D-09 XBig12= 9.46D+02 2.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 2.74D+02 3.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 7.13D-01 1.26D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 6.48D-04 3.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 1.52D-07 3.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 1.45D-11 3.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 2.64D-15 5.13D-09.</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 484 with 99 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 207.96 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">329.802 0.000 211.035 -11.132 0.000 83.054</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">650.142 0.000 460.392 -34.106 0.000 135.005</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">PT2241.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T10:51:23.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.80514 -18.80514 -18.76209 -18.76209 -14.01086 -14.01086 -10.03360 -10.03359 -9.96622 -9.96621 -9.92215 -9.92214 -9.91488 -9.91487 -9.91233 -9.91219 -9.90981 -9.90980 -9.90894 -9.90893 -1.01086 -1.01086 -0.92805 -0.92802 -0.85053 -0.85020 -0.78486 -0.76344 -0.71012 -0.69941 -0.69114 -0.64704 -0.60724 -0.59733 -0.57608 -0.55748 -0.55156 -0.51814 -0.49063 -0.47861 -0.47754 -0.46894 -0.46836 -0.43962 -0.43069 -0.41371 -0.40838 -0.39724 -0.39683 -0.39569 -0.38554 -0.38382 -0.37658 -0.36368 -0.34694 -0.34325 -0.34044 -0.33258 -0.32961 -0.31196 -0.30661 -0.29917 -0.27247 -0.26983 -0.26434 -0.23588 -0.23420 -0.23370 -0.23360 -0.20013 -0.16736</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.08435 -0.08045 -0.04612 -0.01289 -0.00320 0.02934 0.04372 0.04386 0.06907 0.06945 0.09564 0.10501 0.10673 0.12097 0.13069 0.13329 0.13694 0.15043 0.15574 0.16499 0.16572 0.17313 0.17504 0.20017 0.20069 0.20908 0.21690 0.22231 0.23796 0.24063 0.24506 0.25702 0.26068 0.26462 0.26726 0.28464 0.28918 0.29719 0.29809 0.30664 0.31546 0.33645 0.33646 0.35126 0.35829 0.36222 0.36419 0.36721 0.37004 0.37368 0.37607 0.37881 0.39149 0.39600 0.40131 0.40225 0.40335 0.41710 0.42621 0.42631 0.43807 0.43880 0.45474 0.46376 0.46923 0.47667 0.47791 0.48373 0.48762 0.51864 0.52445 0.53294 0.53870 0.55506 0.56580 0.57768 0.60528 0.60575 0.62107 0.62133 0.63746 0.63906 0.66079 0.66260 0.66932 0.67946 0.69114 0.69798 0.75061 0.75358 0.76399 0.77759 0.79245 0.80007 0.80379 0.81968 0.82394 0.82540 0.86411 0.88232 0.91170 0.92569 0.93653 0.94691 0.95185 0.96251 0.98328 0.98743 1.02635 1.02988 1.05315 1.05919 1.07666 1.09811 1.12321 1.13139 1.15626 1.16421 1.18060 1.19899 1.20798 1.23713 1.24375 1.35195 1.36500 1.40553 1.42915 1.46378 1.46820 1.59500 1.60337 1.72959 1.73050 22.24013 22.40834 22.49142 22.51700 22.57289 22.58907 22.59408 22.65017 22.67381 22.72378 22.72465 22.72926 22.77497 22.81038 31.49571 31.49821 41.46623 41.46836 41.54892 41.55038</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.439407 -0.439407 -0.319909 -0.319910 -0.677265 -0.677265 0.393831 0.393830 -0.496652 -0.496652 -0.378993 -0.378992 0.099081 0.099081 0.329012 0.329012 -0.424657 -0.424657 0.118120 0.118120 0.282125 0.282124 0.232805 0.232804 0.220164 0.220164 0.374215 0.303517 0.374215 0.303517 0.384014 0.384014</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 N 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">-0.055393 -0.055393 -0.319909 -0.319910 0.000467 0.000467 0.393831 0.393830 -0.214527 -0.214528 -0.146188 -0.146188 0.099081 0.099081 0.329012 0.329012 -0.204493 -0.204493 0.118120 0.118120</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">5.50994794e-06 -1.04615758e+00 5.74118197e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.29802226e+02 4.49939905e-05 2.11034805e+02 -1.11316855e+01 -4.25764677e-05 8.30538234e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.8694 -0.0007 -0.0003 0.0007 0.5869 3.4500 28.8758 47.4242 58.7876</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        id="a21"
                        x3="1.024877"
                        y3="-1.257376"
                        z3="-0.506869"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.024862"
                        y3="-1.257382"
                        z3="0.506888"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.888813"
                        y3="2.91651"
                        z3="0.688125"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.888844"
                        y3="2.916492"
                        z3="-0.688155"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.347975"
                        y3="2.942983"
                        z3="0.904917"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.348007"
                        y3="2.942937"
                        z3="-0.904942"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.519557"
                        y3="0.015402"
                        z3="0.303899"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.467125"
                        y3="1.738265"
                        z3="0.760474"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.519556"
                        y3="0.015338"
                        z3="-0.303894"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.467143"
                        y3="1.738199"
                        z3="-0.76048"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.49421"
                        y3="-3.444669"
                        z3="-0.850171"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.494165"
                        y3="-3.44471"
                        z3="0.850176"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12N2O4/c15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20/h1-6,17,19H,15-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,17,18,9,10,7,8,13,14,15,16,19,20,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:32OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s5s13;s6s14;s11s15;s12s16;s1s3s13;s2s4s14;s9;s10;s11;s12;s17;s18;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
