<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232058</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.9556"
                        y3="0.69906"
                        z3="0.00003"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.95564"
                        y3="-0.69898"
                        z3="0.00019"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.83927"
                        y3="-1.30527"
                        z3="-0.00013"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.8393"
                        y3="1.30534"
                        z3="0.00005"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.71995"
                        y3="0.77341"
                        z3="-0.00031"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.71998"
                        y3="-0.77334"
                        z3="-0.00024"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.35115"
                        y3="0.35176"
                        z3="-0.00026"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.35119"
                        y3="-0.35168"
                        z3="-0.00023"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.36253"
                        y3="1.35661"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.98428"
                        y3="1.00603"
                        z3="-0.00029"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.98425"
                        y3="-1.00595"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.36257"
                        y3="-1.35653"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.81356"
                        y3="-0.09425"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.8136"
                        y3="0.09432"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.21156"
                        y3="-0.03434"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.2116"
                        y3="0.03442"
                        z3="0.00028"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.63745"
                        y3="2.41078"
                        z3="-0.00035"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.75197"
                        y3="1.78988"
                        z3="-0.00032"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.75193"
                        y3="-1.78981"
                        z3="-0.00017"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.63749"
                        y3="-2.41071"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.90638"
                        y3="1.78026"
                        z3="-0.00027"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.90642"
                        y3="-1.78018"
                        z3="-0.00025"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.27768"
                        y3="-0.65166"
                        z3="-0.90184"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.94941"
                        y3="0.77586"
                        z3="0.00013"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.27759"
                        y3="-0.65186"
                        z3="0.90171"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.27777"
                        y3="0.65177"
                        z3="-0.90154"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.94945"
                        y3="-0.77577"
                        z3="0.00043"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.27756"
                        y3="0.65192"
                        z3="0.90201"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C10H12N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.11799999999988</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/C10H12N2O4/c1-15-9(13)11-7-3-5-8(6-4-7)12-10(14)16-2/h3-6,11-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s1;s2;s9;s10;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/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-21018.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=000232058.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000232058</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 14 14 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="28">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 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="28">0 0 0 0 2 2 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="28">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">13 15 14 16 13 14 7 13 21 8 14 22 9 11 10 12 10 17 18 12 19 20 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.3905 1.4544 1.3905 1.4544 1.2113 1.2113 1.4323 1.396 1.024 1.4323 1.396 1.024 1.4096 1.4064 1.4064 1.4096 1.3917 1.0894 1.0972 1.3917 1.0972 1.0894 1.0949 1.0958 1.0949 1.0949 1.0958 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">13 14 7 7 13 8 8 14 5 5 9 6 6 10 7 7 10 8 8 9 7 7 12 8 8 11 1 1 3 2 2 4 1 1 1 23 23 24 2 2 2 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">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 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">15 16 13 21 21 14 22 22 9 11 11 10 12 12 10 17 17 9 18 18 12 19 19 11 20 20 3 5 5 4 6 6 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">114.9323 114.9323 124.4507 117.6117 117.9376 124.4508 117.6117 117.9375 117.4124 122.2438 120.3439 122.2436 117.4125 120.3439 119.9433 120.8493 119.2074 119.7128 120.4745 119.8127 119.7128 120.4747 119.8125 119.9433 120.8494 119.2072 123.5697 106.7865 129.6438 123.5696 106.7866 129.6438 109.6622 102.042 109.6619 112.1046 110.8984 112.1046 109.662 102.042 109.662 112.1047 110.8984 112.1047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">15 15 13 13 13 16 16 14 14 14 13 13 21 21 7 7 21 21 14 14 22 22 8 8 22 22 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 17 17 7 7 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">13 13 15 15 15 14 14 16 16 16 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">3 5 23 24 25 4 6 26 27 28 9 11 9 11 1 3 1 3 10 12 10 12 2 4 2 4 10 17 10 17 12 19 12 19 9 18 9 18 11 20 11 20 8 18 8 18 8 20 8 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-0.0082 179.9901 -60.9994 -179.9995 61.0005 -0.0066 179.9917 -61.001 179.999 60.9989 -179.9926 0.0089 -0.0065 179.9949 179.9881 -0.0137 0.0021 -179.9997 0.0163 -179.9851 -179.9965 0.002 179.9877 -0.0142 0.0006 179.9987 -179.9984 0.0013 0.0001 179.9999 179.9986 -0.0012 0.0001 -179.9997 179.9986 -0.0014 0.0 -179.9999 -179.9984 0.0015 0.0002 -179.9999 -0.0002 179.9997 -180.0 0.0 -0.0003 179.9998 179.9995 -0.0004</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>
                  </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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 37500 LenC2= 6034 LenP2D= 19966.</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= 184 RedAO= T EigKep= 4.32D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 4 out of a maximum of 132</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="78">0.00972 0.00972 0.01265 0.01265 0.01500 0.01500 0.01740 0.01745 0.01745 0.01767 0.01767 0.01796 0.01817 0.01817 0.01981 0.02035 0.02054 0.02079 0.02102 0.02122 0.02128 0.10058 0.10094 0.10625 0.10625 0.15396 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16020 0.16578 0.21914 0.22000 0.22334 0.22966 0.23434 0.24231 0.24973 0.25000 0.25000 0.25000 0.25000 0.27012 0.33337 0.33998 0.34087 0.34148 0.34168 0.34254 0.34254 0.34254 0.34828 0.34878 0.35188 0.37672 0.39917 0.40665 0.40775 0.41595 0.43113 0.43401 0.43712 0.43996 0.44461 0.45602 0.46289 0.47037 0.47226 0.48124 0.52232 0.81798 0.99347</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.14772299D-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">0.00225507 0.00000351 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000148 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">2.66894 2.78840 2.66894 2.78840 2.37473 2.37473 2.68725 2.61342 1.93170 2.68725 2.61342 1.93170 2.68184 2.68245 2.68245 2.68184 2.65874 2.07430 2.06284 2.65874 2.06284 2.07430 2.08557 2.07742 2.08556 2.08557 2.07742 2.08556 1.99767 1.99767 2.22948 2.04857 2.00513 2.22948 2.04857 2.00513 2.05529 2.14830 2.07960 2.14830 2.05529 2.07960 2.11845 2.09059 2.07415 2.08514 2.09176 2.10628 2.08514 2.09176 2.10628 2.11845 2.09059 2.07415 2.16585 1.87886 2.23848 2.16585 1.87886 2.23848 1.92870 1.82853 1.92870 1.93627 1.90475 1.93627 1.92870 1.82853 1.92870 1.93627 1.90475 1.93627 -0.00004 3.14158 -1.05505 3.14159 1.05503 -0.00005 3.14157 -1.05507 3.14157 1.05501 -3.14155 0.00005 0.00001 -3.14158 3.14154 -0.00003 -0.00002 -3.14159 0.00009 -3.14151 -3.14155 0.00003 3.14152 -0.00004 -0.00003 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 -0.00002 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 -0.00001 -3.14159 3.14159 0.00001 -0.00001 3.14159 3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">-0.00020 0.00064 -0.00020 0.00064 -0.00023 -0.00023 0.00013 -0.00029 0.00005 0.00013 -0.00029 0.00005 -0.00007 -0.00018 -0.00018 -0.00007 -0.00021 -0.00013 0.00013 -0.00021 0.00013 -0.00013 -0.00027 -0.00004 -0.00027 -0.00027 -0.00004 -0.00027 0.00090 0.00090 -0.00049 0.00017 0.00032 -0.00049 0.00017 0.00032 0.00037 -0.00047 0.00010 -0.00047 0.00037 0.00010 -0.00013 0.00002 0.00011 0.00003 -0.00016 0.00014 0.00003 -0.00016 0.00014 -0.00013 0.00002 0.00011 -0.00010 0.00038 -0.00028 -0.00010 0.00038 -0.00028 0.00002 0.00003 0.00002 0.00000 -0.00007 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="122">0.00024 0.00018 0.00024 0.00018 -0.00017 -0.00017 -0.00008 0.00009 -0.00012 -0.00008 0.00009 -0.00012 0.00026 -0.00008 -0.00008 0.00025 0.00035 0.00006 0.00003 0.00035 0.00003 0.00006 0.00012 0.00006 0.00012 0.00012 0.00006 0.00012 0.00048 0.00048 -0.00077 0.00033 0.00044 -0.00077 0.00033 0.00044 0.00033 -0.00044 0.00011 -0.00044 0.00033 0.00011 -0.00009 0.00009 0.00000 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00006 -0.00009 0.00009 0.00000 0.00090 -0.00029 -0.00060 0.00090 -0.00029 -0.00060 0.00019 0.00041 0.00019 -0.00031 -0.00015 -0.00031 0.00019 0.00041 0.00019 -0.00031 -0.00015 -0.00031 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">-0.00079 0.00126 -0.00079 0.00126 -0.00005 -0.00005 0.00063 -0.00058 0.00026 0.00063 -0.00058 0.00026 -0.00057 -0.00021 -0.00021 -0.00057 -0.00094 -0.00046 0.00025 -0.00094 0.00025 -0.00046 -0.00091 -0.00021 -0.00091 -0.00091 -0.00021 -0.00091 0.00261 0.00261 -0.00044 -0.00013 0.00057 -0.00044 -0.00013 0.00057 0.00063 -0.00074 0.00011 -0.00074 0.00063 0.00011 -0.00029 -0.00021 0.00050 0.00019 -0.00098 0.00080 0.00019 -0.00098 0.00080 -0.00029 -0.00021 0.00050 -0.00191 0.00180 0.00011 -0.00191 0.00180 0.00011 -0.00019 -0.00034 -0.00019 0.00053 -0.00032 0.00053 -0.00019 -0.00034 -0.00019 0.00053 -0.00033 0.00053 0.00005 -0.00002 0.00033 0.00000 -0.00033 0.00006 -0.00004 0.00033 0.00000 -0.00033 -0.00002 -0.00002 0.00001 0.00001 0.00007 -0.00001 0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 0.00009 -0.00002 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">-0.00054 0.00144 -0.00054 0.00144 -0.00022 -0.00022 0.00054 -0.00048 0.00014 0.00054 -0.00048 0.00014 -0.00031 -0.00029 -0.00029 -0.00031 -0.00059 -0.00040 0.00028 -0.00059 0.00028 -0.00040 -0.00079 -0.00015 -0.00079 -0.00079 -0.00015 -0.00079 0.00309 0.00309 -0.00121 0.00020 0.00101 -0.00121 0.00020 0.00101 0.00096 -0.00117 0.00021 -0.00117 0.00096 0.00021 -0.00039 -0.00011 0.00050 0.00018 -0.00091 0.00074 0.00018 -0.00091 0.00074 -0.00039 -0.00011 0.00050 -0.00101 0.00151 -0.00049 -0.00101 0.00151 -0.00049 0.00000 0.00007 0.00000 0.00022 -0.00047 0.00022 0.00000 0.00007 0.00000 0.00022 -0.00047 0.00022 0.00005 -0.00003 0.00030 0.00000 -0.00030 0.00006 -0.00004 0.00030 0.00000 -0.00030 -0.00002 -0.00002 0.00000 0.00000 0.00006 -0.00002 0.00004 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00008 -0.00002 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">2.66840 2.78984 2.66840 2.78984 2.37452 2.37452 2.68779 2.61294 1.93184 2.68779 2.61294 1.93184 2.68153 2.68216 2.68216 2.68153 2.65815 2.07390 2.06312 2.65815 2.06312 2.07390 2.08477 2.07727 2.08477 2.08477 2.07727 2.08477 2.00076 2.00076 2.22827 2.04877 2.00615 2.22827 2.04877 2.00615 2.05626 2.14712 2.07981 2.14712 2.05626 2.07981 2.11806 2.09047 2.07465 2.08532 2.09085 2.10701 2.08532 2.09085 2.10701 2.11806 2.09047 2.07465 2.16484 1.88036 2.23799 2.16484 1.88036 2.23799 1.92870 1.82860 1.92870 1.93649 1.90428 1.93649 1.92870 1.82860 1.92870 1.93649 1.90428 1.93649 0.00001 3.14155 -1.05475 3.14159 1.05474 0.00001 3.14153 -1.05477 3.14157 1.05472 -3.14157 0.00003 0.00001 -3.14158 -3.14158 -0.00005 0.00002 3.14156 0.00005 -3.14154 -3.14156 0.00003 -3.14158 -0.00007 0.00003 3.14155 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000</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">0.000897 0.000211 0.006722 0.002255</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">-7.886584e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">13 15 14 16 13 14 7 13 21 8 14 22 9 11 10 12 10 17 18 12 19 20 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4123 1.4756 1.4123 1.4756 1.2567 1.2567 1.422 1.383 1.0222 1.422 1.383 1.0222 1.4192 1.4195 1.4195 1.4192 1.4069 1.0977 1.0916 1.4069 1.0916 1.0977 1.1036 1.0993 1.1036 1.1036 1.0993 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0002|-DE/DX =    0.0006|-DE/DX =   -0.0002|-DE/DX =    0.0006|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">13 14 7 7 13 8 8 14 5 5 9 6 6 10 7 7 10 8 8 9 7 7 12 8 8 11 1 1 3 2 2 4 1 1 1 23 23 24 2 2 2 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">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 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">15 16 13 21 21 14 22 22 9 11 11 10 12 12 10 17 17 9 18 18 12 19 19 11 20 20 3 5 5 4 6 6 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">114.458 114.458 127.7398 117.3745 114.8857 127.7399 117.3745 114.8857 117.7597 123.0883 119.1521 123.0883 117.7597 119.1521 121.3781 119.7818 118.8402 119.4699 119.8492 120.6809 119.4699 119.8493 120.6808 121.3781 119.7818 118.8401 124.094 107.6506 128.2554 124.094 107.6506 128.2554 110.5064 104.767 110.5064 110.9401 109.1344 110.9401 110.5064 104.767 110.5064 110.9401 109.1344 110.9402</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0009|-DE/DX =    0.0009|-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">15 15 13 13 13 16 16 14 14 14 13 13 21 21 7 7 21 21 14 14 22 22 8 8 22 22 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 17 17 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">13 13 15 15 15 14 14 16 16 16 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">3 5 23 24 25 4 6 26 27 28 9 11 9 11 1 3 1 3 10 12 10 12 2 4 2 4 10 17 10 17 12 19 12 19 9 18 9 18 11 20 11 20 8 18 8 18 8 20 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">-0.0021 179.9991 -60.4497 179.9997 60.449 -0.0027 179.9989 -60.451 179.9985 60.4478 -179.9974 0.0029 0.0005 -179.9992 -180.0031 -0.0018 -0.001 180.0002 0.0051 -179.9955 -179.9976 0.0018 -180.0042 -0.0025 -0.0015 180.0002 -179.9996 0.0002 0.0001 -180.0 180.0 -0.0003 0.0003 180.0 179.9996 -0.001 0.0002 179.9996 -179.9993 0.0008 0.0001 -179.9998 -0.0003 -179.9997 179.9998 0.0004 -0.0004 179.9996 -180.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.955599"
                                 y3="0.699064"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.955636"
                                 y3="-0.698984"
                                 z3="0.000188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.839266"
                                 y3="-1.305267"
                                 z3="-0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.8393"
                                 y3="1.305345"
                                 z3="0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.719947"
                                 y3="0.773413"
                                 z3="-0.000307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.719983"
                                 y3="-0.773336"
                                 z3="-0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.351153"
                                 y3="0.351758"
                                 z3="-0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.351188"
                                 y3="-0.351684"
                                 z3="-0.000228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.362528"
                                 y3="1.356605"
                                 z3="-0.000299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.984281"
                                 y3="1.006028"
                                 z3="-0.000287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.984246"
                                 y3="-1.005951"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.362565"
                                 y3="-1.356529"
                                 z3="-0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.813563"
                                 y3="-0.094245"
                                 z3="-0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.813598"
                                 y3="0.094323"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.211564"
                                 y3="-0.034338"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.2116"
                                 y3="0.034421"
                                 z3="0.000275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.637454"
                                 y3="2.410784"
                                 z3="-0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.751968"
                                 y3="1.789879"
                                 z3="-0.000324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.75193"
                                 y3="-1.789805"
                                 z3="-0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.637488"
                                 y3="-2.410708"
                                 z3="-0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.906379"
                                 y3="1.780257"
                                 z3="-0.000267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.906417"
                                 y3="-1.78018"
                                 z3="-0.000252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.277678"
                                 y3="-0.651663"
                                 z3="-0.901836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.949408"
                                 y3="0.775856"
                                 z3="0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.277592"
                                 y3="-0.651864"
                                 z3="0.901712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.277774"
                                 y3="0.651772"
                                 z3="-0.901541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.949445"
                                 y3="-0.775771"
                                 z3="0.000428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.277563"
                                 y3="0.651921"
                                 z3="0.902007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.11799999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O4/c1-15-9(13)11-7-3-5-8(6-4-7)12-10(14)16-2/h3-6,11-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s1;s2;s9;s10;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 10.009352 0.000000 2.294241 8.815775 0.000000 8.815771 2.294241 8.110220 0.000000 2.236888 7.815531 2.360887 6.580781 0.000000 7.815531 2.236889 6.580782 2.360887 5.655552 0.000000 3.621140 6.393719 2.989388 5.277322 1.432267 4.223741 0.000000 6.393718 3.621141 5.277323 2.989389 4.223740 1.432267 2.792396 0.000000 4.639899 5.701606 4.378729 4.202141 2.428485 3.746802 1.409644 2.419726 0.000000 5.947806 4.321889 5.348709 2.870666 3.711525 2.485719 2.425350 1.406415 1.391689 0.000000 4.321889 5.947809 2.870667 5.348709 2.485718 3.711526 1.406412 2.425349 2.442991 2.814810 0.000000 5.701608 4.639899 4.202144 4.378728 3.746803 2.428484 2.419726 1.409641 2.808355 2.442991 1.391691 0.000000 1.390534 8.790026 1.211295 7.779792 1.396004 6.568743 2.502475 5.171163 3.743609 4.922388 2.972582 4.362729 0.000000 8.790024 1.390535 7.779793 1.211295 6.568742 1.396004 5.171163 2.502476 4.362727 2.972582 4.922389 3.743608 7.629492 0.000000 1.454416 11.186962 2.691293 10.139754 3.583832 8.962067 4.875722 7.569407 6.012150 7.270663 5.316849 6.705771 2.398749 10.025988 0.000000 11.186960 1.454417 10.139757 2.691292 8.962067 3.583833 7.569408 4.875724 6.705768 5.316849 7.270665 6.012150 10.025989 2.398750 12.423354 0.000000 4.645036 6.399478 4.905164 4.611217 2.649106 4.627203 2.179210 3.403811 1.089439 2.145545 3.434289 3.897780 4.045101 5.017754 6.086816 7.249596 0.000000 6.795685 4.056837 6.390761 2.142832 4.585982 2.739913 3.420168 2.178742 2.158430 1.097163 3.911973 3.439524 5.875803 2.669312 8.169799 4.792698 2.468777 0.000000 4.056842 6.795685 2.142837 6.390759 2.739917 4.585980 2.178741 3.420166 3.439525 3.911973 1.097163 2.158429 2.669317 5.875801 4.792703 8.169799 4.345918 5.009136 0.000000 6.399477 4.645041 4.611217 4.905166 4.627202 2.649108 3.403808 2.179208 3.897779 3.434290 2.145545 1.089438 5.017754 4.045103 7.249596 6.086820 4.987210 4.345917 2.468773 0.000000 2.316955 8.243659 3.223467 6.762376 1.023959 6.178737 2.111714 4.761518 2.578887 3.966947 3.384900 4.530499 2.082484 6.928237 3.770544 9.283614 2.354907 4.658357 3.752079 5.488459 0.000000 8.243661 2.316956 6.762380 3.223466 6.178738 1.023959 4.761519 2.111714 4.530499 3.384902 3.966950 2.578888 6.928240 2.082484 9.283617 3.770545 5.488461 3.752076 4.658357 2.354911 6.816547 0.000000 2.094209 11.269571 2.680696 10.343912 3.937137 9.043538 5.107871 7.687814 6.311490 7.503118 5.381346 6.738148 2.682472 10.158921 1.094885 12.540597 6.481003 8.440916 4.752974 7.192136 4.253554 9.296989 0.000000 1.995287 11.996050 3.742199 10.801693 4.229462 9.792707 5.614296 8.376828 6.612432 7.937027 6.225592 7.616562 3.254320 10.784562 1.095823 13.181876 6.520257 8.760262 5.796240 8.228923 4.165922 10.181876 1.817297 0.000000 2.094208 11.269444 2.680612 10.343847 3.937244 9.043486 5.107896 7.687775 6.311541 7.503133 5.381295 6.738075 2.682478 10.158837 1.094888 12.540474 6.481101 8.440949 4.752886 7.192023 4.253687 9.296917 1.803548 1.817299 0.000000 11.269593 2.094208 10.343938 2.680705 9.043561 3.937150 7.687838 5.107890 6.738148 5.381340 7.503159 6.311531 10.158945 2.682482 12.540618 1.094885 7.192125 4.752936 8.440966 6.481060 9.297012 4.253559 12.622928 13.258459 12.751016 0.000000 11.996050 1.995287 10.801697 3.742198 9.792707 4.229463 8.376828 5.614297 7.616559 6.225592 7.937029 6.612433 10.784564 3.254320 13.181877 1.095822 8.228923 5.796234 8.760262 6.520262 10.181873 4.165923 13.258441 13.985194 13.258287 1.817297 0.000000 11.269415 2.094209 10.343822 2.680600 9.043457 3.937231 7.687749 5.107878 6.738067 5.381297 7.503092 6.311499 10.158811 2.682468 12.540449 1.094887 7.192030 4.752911 8.440895 6.481049 9.296883 4.253682 12.750971 13.258262 12.622669 1.803548 1.817299 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6695483 0.1633870 0.1542720</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-14.04194 -10.04927 -10.04926 -9.95120 -9.95117 -9.94737 -9.94737 -9.90761 -9.90759 -9.90003 -9.90001 -1.03136 -1.03134 -0.94872 -0.94871 -0.87166 -0.86746 -0.77620 -0.69960 -0.68584 -0.66622 -0.63952 -0.58841 -0.56862 -0.54789 -0.51358 -0.50555 -0.49477 -0.47475 -0.46761 -0.43717 -0.43674 -0.40781 -0.40691 -0.40187 -0.39330 -0.38631 -0.38449 -0.38423 -0.38028 -0.36774 -0.34956 -0.34348 -0.31717 -0.31416 -0.30952 -0.30175 -0.25789 -0.25658 -0.24289 -0.23988 -0.23527 -0.23182 -0.17827</array>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.059533"
                                 y3="-0.801533"
                                 z3="0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.382092"
                                 y3="0.621976"
                                 z3="0.899355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.11799999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O4/c1-15-9(13)11-7-3-5-8(6-4-7)12-10(14)16-2/h3-6,11-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s1;s2;s9;s10;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 10.123386 0.000000 2.358740 8.945208 0.000000 8.945208 2.358740 8.287210 0.000000 2.256495 7.894080 2.375686 6.697899 0.000000 7.894080 2.256495 6.697899 2.375686 5.686266 0.000000 3.646064 6.480184 3.034565 5.401429 1.422031 4.264942 0.000000 6.480184 3.646064 5.401429 3.034565 4.264942 1.422031 2.844326 0.000000 4.646367 5.794928 4.430453 4.317229 2.432310 3.765518 1.419170 2.441211 0.000000 5.987580 4.408292 5.441968 2.960843 3.737428 2.498224 2.464309 1.419493 1.406944 0.000000 4.408292 5.987580 2.960843 5.441968 2.498224 3.737428 1.419493 2.464309 2.447784 2.843478 0.000000 5.794928 4.646367 4.317229 4.430453 3.765519 2.432310 2.441211 1.419170 2.803018 2.447784 1.406944 0.000000 1.412341 8.899525 1.256655 7.919251 1.382964 6.648985 2.518373 5.259057 3.755275 4.972494 3.044959 4.447601 0.000000 8.899525 1.412341 7.919250 1.256655 6.648985 1.382964 5.259057 2.518374 4.447601 3.044959 4.972494 3.755275 7.740127 0.000000 1.475559 11.327425 2.744402 10.298230 3.612092 9.075569 4.918649 7.687544 6.041333 7.338507 5.425436 6.832065 2.428504 10.163833 0.000000 11.327425 1.475559 10.298230 2.744402 9.075569 3.612092 7.687545 4.918649 6.832065 5.425436 7.338507 6.041333 10.163833 2.428504 12.589389 0.000000 4.607900 6.519236 4.934702 4.741240 2.644438 4.654618 2.183214 3.430800 1.097673 2.162008 3.443853 3.900678 4.025857 5.122399 6.072075 7.407292 0.000000 6.816306 4.172919 6.474569 2.247819 4.608460 2.750040 3.453966 2.179227 2.176793 1.091607 3.935084 3.438581 5.912889 2.761583 8.218103 4.933858 2.493528 0.000000 4.172919 6.816306 2.247819 6.474569 2.750040 4.608460 2.179227 3.453966 3.438581 3.935084 1.091607 2.176793 2.761583 5.912889 4.933858 8.218103 4.348316 5.026691 0.000000 6.519236 4.607900 4.741239 4.934703 4.654618 2.644439 3.430800 2.183214 3.900678 3.443853 2.162008 1.097673 5.122399 4.025858 7.407292 6.072076 4.998343 4.348316 2.493527 0.000000 2.280104 8.328297 3.221506 6.875955 1.022214 6.199986 2.098536 4.791574 2.576667 3.981229 3.392704 4.539513 2.036491 7.008954 3.753724 9.406054 2.341122 4.671377 3.758989 5.507159 0.000000 8.328297 2.280104 6.875955 3.221506 6.199986 1.022214 4.791574 2.098536 4.539513 3.392704 3.981229 2.576667 7.008954 2.036491 9.406054 3.753724 5.507159 3.758988 4.671377 2.341122 6.829047 0.000000 2.129843 11.426295 2.726175 10.524346 3.971952 9.178506 5.163372 7.825553 6.358739 7.592323 5.500355 6.881098 2.719909 10.315604 1.103634 12.723345 6.487473 8.512721 4.901224 7.366072 4.249197 9.440167 0.000000 2.052488 12.165004 3.813127 10.988974 4.308669 9.927776 5.694223 8.519359 6.679727 8.034754 6.359557 7.763263 3.315719 10.950769 1.099325 13.378953 6.546414 8.838948 5.955280 8.402067 4.209473 10.322637 1.814865 0.000000 2.129843 11.426231 2.726142 10.524287 3.971959 9.178468 5.163357 7.825518 6.358721 7.592296 5.500330 6.881063 2.719905 10.315551 1.103633 12.723274 6.487462 8.512693 4.901202 7.366032 4.249217 9.440133 1.798472 1.814865 0.000000 11.426310 2.129842 10.524357 2.726196 9.178523 3.971956 7.825568 5.163383 6.881111 5.500367 7.592337 6.358750 10.315618 2.719918 12.723358 1.103634 7.366086 4.901235 8.512734 6.487484 9.440186 4.249194 12.824824 13.472954 12.950245 0.000000 12.165004 2.052488 10.988974 3.813127 9.927776 4.308669 8.519359 5.694223 7.763263 6.359557 8.034754 6.679727 10.950769 3.315719 13.378953 1.099325 8.402067 5.955280 8.838948 6.546415 10.322637 4.209473 13.472942 14.209754 13.472861 1.814865 0.000000 11.426216 2.129843 10.524276 2.726121 9.178452 3.971955 7.825504 5.163347 6.881049 5.500318 7.592283 6.358709 10.315537 2.719895 12.723260 1.103633 7.366018 4.901190 8.512680 6.487452 9.440113 4.249220 12.950219 13.472848 12.824659 1.798473 1.814865 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6236580 0.1589206 0.1501344</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= 173 173 174 174 174 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 37500 LenC2= 6008 LenP2D= 19794.</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= 184 RedAO= T EigKep= 4.54D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28.</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">-797.366468944266</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.253530420772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.112938523494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.598786132733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.345255711961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.635408150927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036622018193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.698226052786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062817901859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.706863412208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008637359422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.707461658240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000598246032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.707480538564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018880323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.707483456854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002918291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.707517982241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034525387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.707518148789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.707518132370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.707518187225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.707518195291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.707518195363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.707518195391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-797.707518195</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.947346177004e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.926216193683e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.303878623354e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   402653184 MDV=   257682093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682093 LenY=   257647796</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=  17020 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">7.08652683e-07 1.07236969e-06 -2.62404553e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 8 7 7 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">0.000669459 0.015221122 -0.000000637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000669639 -0.015221113 -0.000000739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001791601 -0.065683596 0.000000158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001791720 0.065683753 0.000002533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006323259 -0.012679903 0.000007996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006323059 0.012679240 0.000006544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017682981 0.011059402 -0.000003876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017683858 -0.011056517 -0.000002689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004334192 -0.001771984 0.000000635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010607312 0.012217529 -0.000001064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010605736 -0.012219781 0.000000005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004331724 0.001771769 -0.000000276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009897535 0.068427233 -0.000004983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009897074 -0.068427226 -0.000008161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003194708 0.006872420 0.000004531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003193895 -0.006872227 0.000003530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002303240 0.004273768 -0.000000332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002320604 -0.004166959 0.000000408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002320381 0.004167205 -0.000000264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002303502 -0.004274198 0.000000226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002907216 -0.004057609 -0.000000800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002907132 0.004057866 0.000000768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003788561 -0.004591545 -0.002938237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006890551 -0.002976330 0.000000054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003788624 -0.004591222 0.002935591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003789038 0.004591685 -0.002937693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006890896 0.002975983 0.000000533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003788312 0.004591232 0.002936237</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068427233</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015828323</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718454046571</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718717981120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000263934549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718649075551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068905569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718730321403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081245852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718733939722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003618319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768469958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034530236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768595375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768597403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768634588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768638442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768638661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768638706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768638694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-797.718768639</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.940684553097e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.901818886938e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.292036810009e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   402653184 MDV=   257682093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682093 LenY=   257647796</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-18.805641 -18.805641 -18.754404 -18.754404 -14.049704 -14.049700 -10.052078 -10.052076 -9.958468 -9.958440 -9.951406 -9.951405 -9.914555 -9.914536 -9.907407 -9.907387 -1.013079 -1.013055 -0.932061 -0.932026 -0.877850 -0.874603 -0.775945 -0.702893 -0.685016 -0.664183 -0.639733 -0.594262 -0.573756 -0.551956 -0.514950 -0.509729 -0.495277 -0.474786 -0.470163 -0.429663 -0.429047 -0.406992 -0.406877 -0.402520 -0.393533 -0.385023 -0.382849 -0.381043 -0.377304 -0.370411 -0.355025 -0.339667 -0.316322 -0.314613 -0.312250 -0.301763 -0.254959 -0.254901 -0.247239 -0.235114 -0.232618 -0.232101 -0.183125 -0.050298 -0.043660 -0.012908 0.017718 0.038204 0.040806 0.057427 0.067220 0.092486 0.095306 0.098307 0.106710 0.133053 0.137402 0.149041 0.160048 0.163034 0.167019 0.173105 0.173112 0.178284 0.185181 0.206790 0.218823 0.222867 0.223331 0.228035 0.233089 0.257654 0.261367 0.267390 0.274320 0.282563 0.283725 0.289283 0.294776 0.309565 0.315260 0.318785 0.321371 0.324812 0.325792 0.345924 0.364365 0.372515 0.387652 0.390968 0.395449 0.403776 0.410931 0.431919 0.436020 0.441712 0.456897 0.485170 0.486706 0.509668 0.525747 0.526259 0.561947 0.564866 0.577609 0.612170 0.613380 0.633422 0.633775 0.650955 0.698047 0.709250 0.709278 0.723865 0.735798 0.778368 0.795675 0.804742 0.804823 0.810067 0.814348 0.837102 0.839841 0.856459 0.871903 0.890173 0.916510 0.937948 0.968334 0.988687 1.014584 1.020454 1.043430 1.043430 1.054516 1.060368 1.080232 1.086628 1.112449 1.178946 1.213993 1.215865 1.293095 1.303708 1.348684 1.426679 1.436455 1.481682 1.663189 1.664441 1.703065 1.708690 22.275902 22.374667 22.380813 22.504302 22.504320 22.553165 22.573489 22.622857 22.710009 22.771711 31.476586 31.503897 41.502540 41.505033 41.531560 41.534710</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">29.116629 29.116689 29.117467 29.117515 22.044263 22.044794 15.959069 15.959248 15.955447 15.958604 15.958685 15.958763 15.953608 15.955680 15.953368 15.955640 2.413485 2.414022 2.778991 2.781136 2.025446 2.064827 1.607378 1.727835 1.607015 1.688493 1.752809 1.627268 1.532843 1.760914 1.639065 1.647229 1.478765 1.627668 1.782477 1.316718 1.323631 1.609049 1.878154 1.720150 1.527402 1.343744 1.162346 1.869561 1.247092 1.695030 1.680880 1.233595 1.742629 2.096340 1.753033 1.574741 2.280423 2.282765 1.802927 2.472300 1.151666 2.456939 1.729980 1.959469 1.379591 2.403656 2.177320 2.027354 2.091294 1.416004 1.356530 1.316058 1.481304 1.394008 1.830594 2.124741 2.369275 1.409737 1.726477 1.419714 1.530129 1.100192 1.101361 1.199989 1.569728 2.280702 1.936019 1.133778 1.131649 1.191350 1.935553 1.318146 1.261979 1.723103 2.432105 1.280379 1.567967 1.929383 2.103777 1.561710 1.314064 2.004821 1.641106 1.616147 1.358069 1.840662 1.907108 2.119975 1.427559 1.562742 2.264708 1.813940 2.089781 1.473883 1.832196 2.202528 2.514145 2.233469 1.525168 3.449425 1.878195 3.249705 2.196955 2.108698 2.161377 2.918888 2.427739 2.629320 2.696843 2.237400 2.723174 2.554119 2.682665 2.601688 2.431257 2.679564 2.730969 2.561918 2.697039 2.690823 2.498497 2.897298 2.701167 3.092217 3.042261 2.769877 2.912676 2.825126 2.911844 2.639753 2.890081 2.702700 2.506882 2.507825 2.911815 2.654019 2.645104 2.692667 2.713328 2.705052 2.930116 3.158872 2.869376 2.844216 3.092753 3.506404 3.196023 3.813219 5.022026 5.093106 5.251090 5.246634 57.407895 57.394488 57.397269 57.391003 57.391184 57.410374 57.407986 57.391596 57.398196 57.382452 80.073446 80.071498 105.847701 105.847992 105.844153 105.844057</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.940684553097D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT658.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T16:17:00.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O N N 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="28">-0.301611 -0.301612 -0.242692 -0.242692 -0.478245 -0.478245 0.499997 0.499997 -0.472500 -0.332216 -0.332217 -0.472501 0.254175 0.254175 -0.497889 -0.497889 0.230725 0.299359 0.299359 0.230726 0.329966 0.329966 0.239651 0.231624 0.239656 0.239651 0.231624 0.239657</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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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">9   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">10  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">11  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">1.13238 0.85935 0.94858 0.88822 0.96067 1.16582 1.29427 0.16796 0.40395 0.49220 1.13238 0.85935 0.94858 0.88822 0.96067 1.16582 1.29427 0.16796 0.40395 0.49220 1.13252 0.85919 0.97369 0.85462 1.29074 1.02404 1.06954 0.43921 0.22176 0.40870 1.13252 0.85919 0.97369 0.85462 1.29074 1.02404 1.06954 0.43921 0.22176 0.40870 1.15907 0.83120 0.82008 0.73607 0.96331 0.99020 1.18627 0.11643 0.17511 0.47624 1.15907 0.83120 0.82008 0.73607 0.96331 0.99020 1.18627 0.11643 0.17511 0.47624 1.17437 0.81413 0.76339 0.30490 0.80983 0.94643 0.82129 -0.08970 -0.24279 0.20304 1.17437 0.81413 0.76339 0.30490 0.80983 0.94643 0.82129 -0.08970 -0.24279 0.20304 1.17434 0.81409 0.74588 0.56689 0.91724 0.92052 0.78950 0.12044 0.13686 0.26514 1.17434 0.81409 0.75005 0.55308 0.93766 0.92091 0.76993 0.07097 0.11347 0.23574 1.17434 0.81409 0.75005 0.55308 0.93766 0.92091 0.76993 0.07097 0.11347 0.23574 1.17434 0.81409 0.74588 0.56689 0.91724 0.92052 0.78950 0.12044 0.13686 0.26514 1.17450 0.81434 0.79987 0.14749 0.82700 0.85389 0.79013 0.08767 0.08296 0.16202 1.17450 0.81434 0.79987 0.14749 0.82700 0.85389 0.79013 0.08767 0.08296 0.16202 1.17437 0.81434 0.75149 0.66896 0.72746 0.92100 0.97988 0.08937 0.16179 0.20523 1.17437 0.81434 0.75149 0.66896 0.72746 0.92100 0.97988 0.08937 0.16179 0.20523 0.51487 0.26106 0.50650 0.19383 0.50650 0.19383 0.51487 0.26106 0.48983 0.17872 0.48983 0.17872 0.51025 0.24812 0.51328 0.25399 0.51024 0.24812 0.51025 0.24812 0.51328 0.25399 0.51024 0.24812</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O N N 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="28">-0.313389 -0.313389 -0.274011 -0.274011 -0.453976 -0.453976 0.495099 0.495099 -0.450911 -0.340230 -0.340230 -0.450911 0.260133 0.260133 -0.493898 -0.493898 0.224061 0.299665 0.299665 0.224061 0.331452 0.331452 0.241634 0.232734 0.241636 0.241633 0.232734 0.241637</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">-2.33288514e-07 3.97908559e-08 -4.25979046e-05</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 0.0000 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0001</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.5627 -91.8513 -96.0239</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.0390 0.0007 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.5833 -7.7053 -11.8779 -13.0390 0.0007 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0035 -0.0108 0.0274 -0.0027 -0.0030 0.0097 -0.0017 -0.0038 0.0070 0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5607.0520 -522.9713 -107.0390 -76.9493 -0.0301 -80.5289 0.0010 -0.0765 0.0052 -1527.2985 -1313.2499 -120.4419 0.0005 -0.0264 14.9348</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">-797.7187686</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.289E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.338E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.5596809,-5.7287275,-8.8309534,-9.6941744,0.0005457,-0.0002753</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000002 0. -0.0000426</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="-5.00810754"
                        y3="0.73448746"
                        z3="-0.00015">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000571765 -0.000507684 -0.000001236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000571767 0.000507709 -0.000001601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000085226 0.000224321 -0.000001121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000085242 -0.000224333 -0.000001445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000479034 -0.000216335 0.000000120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000479032 0.000216290 0.000000257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000350899 -0.000012463 -0.000000790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000350858 0.000012604 -0.000001245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000205500 0.000057247 -0.000000114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000216676 -0.000123088 0.000000734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000216782 0.000122998 0.000000340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000205627 -0.000057288 -0.000000224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000325381 0.000440673 0.000002744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000325354 -0.000440661 0.000003503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000767885 -0.000195830 -0.000000096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000767863 0.000195805 -0.000000068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005135 -0.000139373 0.000000038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000193430 -0.000007253 -0.000000217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000193450 0.000007264 0.000000052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005157 0.000139388 -0.000000159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000066659 0.000062380 0.000000051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000066662 -0.000062380 0.000000232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014611 0.000112659 0.000250566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000020512 -0.000037070 -0.000000024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000014718 0.000112550 -0.000250404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000014610 -0.000112626 0.000250567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000020519 0.000037079 -0.000000056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000014716 -0.000112581 -0.000250404</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.00814323"
                        y3="-0.73440877"
                        z3="0.00006908"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.91544798"
                        y3="-1.3559067"
                        z3="-0.00010596"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.91548371"
                        y3="1.35598543"
                        z3="0.00001762"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.75169462"
                        y3="0.71521955"
                        z3="-0.00020846"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.75173027"
                        y3="-0.71514085"
                        z3="-0.0000975"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38567416"
                        y3="0.32004879"
                        z3="-0.00017415"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.38570972"
                        y3="-0.31997039"
                        z3="-0.00011631"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.40172468"
                        y3="1.34273458"
                        z3="-0.00018042"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.97178338"
                        y3="1.03783178"
                        z3="-0.00015553"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.97174785"
                        y3="-1.03775324"
                        z3="-0.00014013"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.40176034"
                        y3="-1.34265608"
                        z3="-0.00010785"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.86874952"
                        y3="-0.10011976"
                        z3="-0.00015962"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.86878516"
                        y3="0.10019847"
                        z3="-0.00001485"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.29466527"
                        y3="0.01196252"
                        z3="-0.00011904"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.29470096"
                        y3="-0.01188371"
                        z3="0.00013818"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.71024823"
                        y3="2.39615692"
                        z3="-0.00020707"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.71899689"
                        y3="1.83361966"
                        z3="-0.00015546"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.71896115"
                        y3="-1.8335413"
                        z3="-0.0001348"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.71028359"
                        y3="-2.39607852"
                        z3="-0.00007467"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.95094431"
                        y3="1.71782649"
                        z3="-0.00024429"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.95098012"
                        y3="-1.71774776"
                        z3="-0.00010714"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.38214212"
                        y3="-0.62186772"
                        z3="-0.89934918"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-7.0594976"
                        y3="0.8016119"
                        z3="-0.00010988"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.38210673"
                        y3="-0.62185447"
                        z3="0.8991233"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.3822278"
                        y3="0.62190413"
                        z3="-0.89911704"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.05953333"
                        y3="-0.80153308"
                        z3="0.00022672"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.38209227"
                        y3="0.62197566"
                        z3="0.89935546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.11799999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2O4/c1-15-9(13)11-7-3-5-8(6-4-7)12-10(14)16-2/h3-6,11-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s1;s2;s9;s10;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232058</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Dec-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12N2O4)]</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="-5.00811"
                        y3="0.73449"
                        z3="-0.00015"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.00814"
                        y3="-0.73441"
                        z3="0.00007"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.91545"
                        y3="-1.35591"
                        z3="-0.00011"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.91548"
                        y3="1.35598"
                        z3="0.00002"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.7517"
                        y3="0.71522"
                        z3="-0.00021"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.75173"
                        y3="-0.71514"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38567"
                        y3="0.32005"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.38571"
                        y3="-0.31997"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.40173"
                        y3="1.34274"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.97178"
                        y3="1.03783"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.97175"
                        y3="-1.03775"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.40176"
                        y3="-1.34266"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.86875"
                        y3="-0.10012"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.86879"
                        y3="0.1002"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.29467"
                        y3="0.01196"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.2947"
                        y3="-0.01188"
                        z3="0.00014"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.71025"
                        y3="2.39616"
                        z3="-0.00021"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7190"
                        y3="1.83362"
                        z3="-0.00016"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.71896"
                        y3="-1.83354"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.71028"
                        y3="-2.39608"
                        z3="-0.00008"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.95094"
                        y3="1.71783"
                        z3="-0.00024"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.95098"
                        y3="-1.71775"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.38214"
                        y3="-0.62187"
                        z3="-0.89935"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-7.0595"
                        y3="0.80161"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.38211"
                        y3="-0.62185"
                        z3="0.89912"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.38223"
                        y3="0.6219"
                        z3="-0.89912"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.05953"
                        y3="-0.80153"
                        z3="0.00023"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.38209"
                        y3="0.62198"
                        z3="0.89936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C10H12N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.11799999999988</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/C10H12N2O4/c1-15-9(13)11-7-3-5-8(6-4-7)12-10(14)16-2/h3-6,11-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s1;s2;s9;s10;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/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-18113.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=000232058-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">000232058</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 14 14 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="28">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 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="28">0 0 0 0 2 2 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="28">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">0.000768 0.000234 0.007535 0.002811</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.744290e-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">1017.9948484771</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-5.008108"
                                 y3="0.734487"
                                 z3="-0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.008143"
                                 y3="-0.734409"
                                 z3="0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.915448"
                                 y3="-1.355907"
                                 z3="-0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.915484"
                                 y3="1.355985"
                                 z3="0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.751695"
                                 y3="0.71522"
                                 z3="-0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.75173"
                                 y3="-0.715141"
                                 z3="-0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.385674"
                                 y3="0.320049"
                                 z3="-0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.38571"
                                 y3="-0.31997"
                                 z3="-0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.401725"
                                 y3="1.342735"
                                 z3="-0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.971783"
                                 y3="1.037832"
                                 z3="-0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.971748"
                                 y3="-1.037753"
                                 z3="-0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.40176"
                                 y3="-1.342656"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.86875"
                                 y3="-0.10012"
                                 z3="-0.00016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.868785"
                                 y3="0.100198"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.294665"
                                 y3="0.011963"
                                 z3="-0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.294701"
                                 y3="-0.011884"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.710248"
                                 y3="2.396157"
                                 z3="-0.000207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.718997"
                                 y3="1.83362"
                                 z3="-0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.718961"
                                 y3="-1.833541"
                                 z3="-0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.710284"
                                 y3="-2.396079"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.950944"
                                 y3="1.717826"
                                 z3="-0.000244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.95098"
                                 y3="-1.717748"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.382142"
                                 y3="-0.621868"
                                 z3="-0.899349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-7.059498"
                                 y3="0.801612"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.382107"
                                 y3="-0.621854"
                                 z3="0.899123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.382228"
                                 y3="0.621904"
                                 z3="-0.899117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.059533"
                                 y3="-0.801533"
                                 z3="0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.382092"
                                 y3="0.621976"
                                 z3="0.899355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.11799999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O4/c1-15-9(13)11-7-3-5-8(6-4-7)12-10(14)16-2/h3-6,11-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s1;s2;s9;s10;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 10.123386 0.000000 2.358740 8.945207 0.000000 8.945208 2.358739 8.287210 0.000000 2.256495 7.894081 2.375687 6.697899 0.000000 7.894081 2.256495 6.697898 2.375686 5.686266 0.000000 3.646065 6.480183 3.034565 5.401429 1.422031 4.264942 0.000000 6.480184 3.646064 5.401430 3.034564 4.264943 1.422031 2.844327 0.000000 4.646367 5.794929 4.430453 4.317229 2.432310 3.765519 1.419170 2.441211 0.000000 5.987580 4.408292 5.441968 2.960844 3.737428 2.498225 2.464308 1.419494 1.406944 0.000000 4.408292 5.987580 2.960843 5.441968 2.498225 3.737428 1.419493 2.464309 2.447785 2.843478 0.000000 5.794928 4.646367 4.317228 4.430454 3.765519 2.432310 2.441210 1.419170 2.803019 2.447785 1.406944 0.000000 1.412340 8.899525 1.256655 7.919251 1.382965 6.648985 2.518374 5.259057 3.755275 4.972494 3.044959 4.447601 0.000000 8.899525 1.412340 7.919250 1.256655 6.648985 1.382964 5.259056 2.518373 4.447601 3.044959 4.972494 3.755275 7.740128 0.000000 1.475557 11.327424 2.744402 10.298230 3.612092 9.075568 4.918649 7.687544 6.041332 7.338506 5.425435 6.832064 2.428503 10.163833 0.000000 11.327425 1.475559 10.298230 2.744401 9.075569 3.612093 7.687544 4.918649 6.832065 5.425436 7.338507 6.041333 10.163834 2.428504 12.589389 0.000000 4.607901 6.519236 4.934703 4.741240 2.644439 4.654618 2.183214 3.430800 1.097672 2.162007 3.443853 3.900677 4.025858 5.122399 6.072075 7.407292 0.000000 6.816307 4.172919 6.474570 2.247819 4.608460 2.750040 3.453966 2.179227 2.176793 1.091608 3.935085 3.438581 5.912890 2.761583 8.218103 4.933858 2.493527 0.000000 4.172919 6.816305 2.247819 6.474569 2.750040 4.608459 2.179227 3.453966 3.438581 3.935084 1.091607 2.176793 2.761583 5.912889 4.933858 8.218103 4.348315 5.026691 0.000000 6.519237 4.607900 4.741240 4.934703 4.654619 2.644438 3.430800 2.183215 3.900679 3.443853 2.162009 1.097673 5.122400 4.025857 7.407292 6.072075 4.998343 4.348316 2.493528 0.000000 2.280105 8.328296 3.221506 6.875955 1.022213 6.199985 2.098535 4.791574 2.576667 3.981228 3.392703 4.539513 2.036491 7.008953 3.753723 9.406054 2.341122 4.671376 3.758988 5.507159 0.000000 8.328297 2.280104 6.875955 3.221506 6.199987 1.022214 4.791574 2.098536 4.539514 3.392704 3.981229 2.576668 7.008954 2.036491 9.406054 3.753724 5.507159 3.758989 4.671376 2.341122 6.829046 0.000000 2.129842 11.426295 2.726175 10.524346 3.971952 9.178506 5.163373 7.825553 6.358739 7.592323 5.500355 6.881097 2.719908 10.315604 1.103634 12.723345 6.487474 8.512721 4.901224 7.366073 4.249197 9.440167 0.000000 2.052488 12.165004 3.813127 10.988974 4.308669 9.927776 5.694224 8.519359 6.679727 8.034754 6.359557 7.763263 3.315719 10.950769 1.099325 13.378954 6.546415 8.838949 5.955281 8.402068 4.209473 10.322637 1.814866 0.000000 2.129842 11.426231 2.726143 10.524287 3.971959 9.178468 5.163357 7.825519 6.358720 7.592296 5.500330 6.881063 2.719904 10.315551 1.103633 12.723274 6.487462 8.512693 4.901202 7.366033 4.249217 9.440133 1.798472 1.814865 0.000000 11.426310 2.129843 10.524357 2.726196 9.178524 3.971957 7.825568 5.163383 6.881112 5.500367 7.592337 6.358751 10.315619 2.719919 12.723358 1.103634 7.366086 4.901236 8.512734 6.487484 9.440186 4.249194 12.824824 13.472955 12.950245 0.000000 12.165004 2.052488 10.988974 3.813126 9.927776 4.308669 8.519358 5.694223 7.763263 6.359557 8.034754 6.679727 10.950769 3.315719 13.378953 1.099324 8.402066 5.955280 8.838948 6.546414 10.322636 4.209472 13.472941 14.209754 13.472861 1.814865 0.000000 11.426217 2.129843 10.524276 2.726120 9.178452 3.971955 7.825503 5.163346 6.881049 5.500318 7.592283 6.358709 10.315537 2.719895 12.723260 1.103633 7.366018 4.901189 8.512679 6.487452 9.440113 4.249220 12.950218 13.472849 12.824659 1.798472 1.814865 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12N2O4</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="5.008161"
                                 y3="-0.734204"
                                 z3="-0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.008161"
                                 y3="0.734205"
                                 z3="0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.9154"
                                 y3="1.356137"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.9154"
                                 y3="-1.356136"
                                 z3="0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.751747"
                                 y3="-0.715047"
                                 z3="-0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.751747"
                                 y3="0.715047"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.385707"
                                 y3="-0.319942"
                                 z3="-0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.385708"
                                 y3="0.319942"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.401808"
                                 y3="-1.342676"
                                 z3="-0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.971715"
                                 y3="-1.03784"
                                 z3="-0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.971715"
                                 y3="1.03784"
                                 z3="-0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.401808"
                                 y3="1.342676"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.868763"
                                 y3="0.100347"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.868762"
                                 y3="-0.100347"
                                 z3="0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.294683"
                                 y3="-0.011618"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.294684"
                                 y3="0.011617"
                                 z3="0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.710382"
                                 y3="-2.396083"
                                 z3="-0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.71889"
                                 y3="-1.833664"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.71889"
                                 y3="1.833664"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.710383"
                                 y3="2.396084"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.951045"
                                 y3="-1.717643"
                                 z3="-0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.951046"
                                 y3="1.717644"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.382129"
                                 y3="0.622217"
                                 z3="-0.89926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="7.059555"
                                 y3="-0.80123"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.382094"
                                 y3="0.622203"
                                 z3="0.899212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.38218"
                                 y3="-0.622175"
                                 z3="-0.899028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.059554"
                                 y3="0.801229"
                                 z3="0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.382044"
                                 y3="-0.622247"
                                 z3="0.899444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.11799999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O4/c1-15-9(13)11-7-3-5-8(6-4-7)12-10(14)16-2/h3-6,11-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s1;s2;s9;s10;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6236579 0.1589206 0.1501344</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= 7260 NPrTT= 37500 LenC2= 6008 LenP2D= 19794.</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= 184 RedAO= T EigKep= 4.54D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28.</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">-797.372062983380</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.156042041313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.216020942067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.589726122921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.433684081609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.660653712603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070927589682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.703684336349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043030623746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.717916800210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014232463861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718711316905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000794516695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718730062255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018745350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718733857000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003794746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768419525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034562524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768366674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768555227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768599474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768610686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768610866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768610868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.718768610854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-797.718768611</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.940684550655e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.901818876088e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.292036803934e+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=148137116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122686 IEndB=      122686 NGot=   939524096 MDV=   794552701</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552701 LenY=   794518404</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=  17020 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523628 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=148022920.</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= 17020 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 5.15D+02 1.90D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 1.17D+02 2.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 6.73D-01 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 5.06D-04 3.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 9.33D-08 5.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 6.23D-12 2.73D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 7.93D-16 3.90D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 415 with 87 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 152.96 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">265.815 1.059 127.758 -0.004 0.001 65.313</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">398.909 6.471 292.836 -0.006 0.003 95.507</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">PT1182.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T16:22:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.80564 -18.80564 -18.75440 -18.75440 -14.04970 -14.04970 -10.05208 -10.05208 -9.95847 -9.95844 -9.95141 -9.95141 -9.91455 -9.91454 -9.90741 -9.90739 -1.01308 -1.01306 -0.93206 -0.93203 -0.87785 -0.87460 -0.77595 -0.70289 -0.68502 -0.66418 -0.63973 -0.59426 -0.57376 -0.55196 -0.51495 -0.50973 -0.49528 -0.47479 -0.47016 -0.42966 -0.42905 -0.40699 -0.40688 -0.40252 -0.39353 -0.38502 -0.38285 -0.38104 -0.37730 -0.37041 -0.35502 -0.33967 -0.31632 -0.31461 -0.31225 -0.30176 -0.25496 -0.25490 -0.24724 -0.23511 -0.23262 -0.23210 -0.18312</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.05030 -0.04366 -0.01291 0.01772 0.03820 0.04081 0.05743 0.06722 0.09249 0.09531 0.09831 0.10671 0.13305 0.13740 0.14904 0.16005 0.16303 0.16702 0.17310 0.17311 0.17828 0.18518 0.20679 0.21882 0.22287 0.22333 0.22803 0.23309 0.25765 0.26137 0.26739 0.27432 0.28256 0.28373 0.28928 0.29478 0.30957 0.31526 0.31878 0.32137 0.32481 0.32579 0.34592 0.36436 0.37251 0.38765 0.39097 0.39545 0.40378 0.41093 0.43192 0.43602 0.44171 0.45690 0.48517 0.48671 0.50967 0.52575 0.52626 0.56195 0.56487 0.57761 0.61217 0.61338 0.63342 0.63377 0.65095 0.69805 0.70925 0.70928 0.72386 0.73580 0.77837 0.79567 0.80474 0.80482 0.81007 0.81435 0.83710 0.83984 0.85646 0.87190 0.89017 0.91651 0.93795 0.96833 0.98869 1.01458 1.02045 1.04343 1.04343 1.05452 1.06037 1.08023 1.08663 1.11245 1.17895 1.21399 1.21586 1.29309 1.30371 1.34868 1.42668 1.43646 1.48168 1.66319 1.66444 1.70306 1.70869 22.27590 22.37467 22.38081 22.50430 22.50432 22.55317 22.57349 22.62286 22.71001 22.77171 31.47659 31.50390 41.50254 41.50503 41.53156 41.53471</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O N N 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="28">-0.313388 -0.313389 -0.274011 -0.274011 -0.453976 -0.453975 0.495098 0.495098 -0.450911 -0.340230 -0.340230 -0.450911 0.260133 0.260133 -0.493898 -0.493898 0.224062 0.299665 0.299666 0.224061 0.331452 0.331452 0.241634 0.232734 0.241636 0.241634 0.232734 0.241637</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.313388 -0.313389 -0.274011 -0.274011 -0.122524 -0.122523 0.495098 0.495098 -0.226850 -0.040564 -0.040564 -0.226850 0.260133 0.260133 0.222106 0.222107</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">-2.06420221e-06 1.15278100e-07 -4.32552356e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.65815096e+02 1.05918308e+00 1.27757801e+02 -3.82546867e-03 1.04884531e-03 6.53125351e+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">-0.0012 -0.0008 0.0006 3.4137 7.4128 24.7887 30.2678 57.4274 70.9179</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">30.2678 57.4274 70.8488 77.0738 78.3554 89.2931 94.0539 134.1834 134.2638 161.5940 210.6535 223.1322 246.3170 312.5050 332.3104 378.8239 381.3056 397.9426 413.3984 528.6851 596.5650 626.3380 637.8288 638.8969 660.1223 685.0614 696.8971 697.5852 722.4329 801.0422 834.6694 844.8878 848.0586 891.4923 904.7071 965.6085 977.4175 1002.2615 1029.6867 1036.7497 1121.7078 1121.7144 1132.2581 1145.9049 1148.7643 1173.0363 1173.0468 1198.2566 1250.2275 1275.6993 1326.3819 1368.9225 1421.2832 1426.0378 1429.8144 1452.4357 1452.4366 1469.5116 1469.7321 1499.3551 1508.3160 1532.2560 1602.1140 1637.1825 1664.5874 1669.9397 2998.2438 2998.3940 3097.7129 3097.7281 3118.2760 3120.5913 3142.3075 3142.3192 3188.3840 3190.3998 3544.0596 3544.3074</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">4.6157 7.1238 3.9537 4.7468 3.2125 1.2298 1.3378 4.7484 2.7152 3.5972 5.2278 7.5776 4.5242 4.2163 8.1260 5.5257 5.1232 5.5753 3.0726 2.4604 6.0054 7.0359 1.3046 1.2784 6.2483 6.2689 5.9802 5.8825 3.7852 5.2749 1.2742 6.1396 1.6429 8.2410 6.9926 1.3158 1.3237 3.4841 8.0620 5.1103 1.2538 1.2539 1.3394 1.6317 1.5849 2.7979 2.5291 1.1300 1.8039 2.2108 1.5586 4.4304 2.9905 1.1547 1.3053 1.0493 1.0493 1.0656 1.0599 2.3084 2.1338 2.5476 4.8314 6.3846 7.9252 8.4596 1.0300 1.0301 1.1047 1.1047 1.0908 1.0912 1.1040 1.1040 1.0939 1.0947 1.0761 1.0761</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0025 0.0138 0.0117 0.0166 0.0116 0.0058 0.0070 0.0504 0.0288 0.0553 0.1367 0.2223 0.1617 0.2426 0.5287 0.4672 0.4389 0.5202 0.3094 0.4052 1.2592 1.6263 0.3127 0.3075 1.6042 1.7334 1.7112 1.6866 1.1639 1.9942 0.5230 2.5822 0.6962 3.8589 3.3721 0.7228 0.7451 2.0621 5.0362 3.2362 0.9295 0.9295 1.0117 1.2624 1.2323 2.2683 2.0504 0.9559 1.6613 2.1198 1.6155 4.8916 3.5592 1.3835 1.5722 1.3042 1.3042 1.3558 1.3490 3.0575 2.8602 3.5240 7.3065 10.0827 12.9382 13.8995 5.4555 5.4562 6.2457 6.2457 6.2490 6.2606 6.4227 6.4227 6.5518 6.5652 7.9635 7.9643</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.2728 9.6433 0.0000 2.1629 0.0000 4.4628 0.0000 0.0000 9.0597 0.0000 11.6889 0.0000 24.5437 0.0000 45.2724 0.0000 0.0000 1.5929 0.0327 46.0243 0.0000 0.0000 0.0016 96.6277 36.7107 0.0000 0.0001 94.1212 0.0000 3.1005 0.0000 0.0000 130.4113 36.6733 0.0000 0.0000 2.2561 34.9833 0.0000 344.0818 0.4676 0.0041 58.1647 478.3008 0.0000 0.3271 465.8984 0.0000 9.4405 0.0000 0.0000 355.6703 54.7550 0.0000 93.2819 7.8503 19.0189 0.0000 70.9231 0.0000 8.5791 1232.1792 0.0000 0.0000 557.4256 0.0000 107.9289 0.0024 0.0248 60.1086 36.1469 0.0002 36.1270 2.2695 6.4452 0.0000 67.3803 0.0518</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 0.15 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.15 0.00 0.00 0.11 0.00 0.00 0.11 -0.08 -0.05 -0.31 0.00 0.00 -0.29 0.08 0.05 -0.31 0.08 0.05 -0.31 0.00 0.00 -0.29 -0.08 -0.05 -0.31 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 0.38 0.00 0.00 0.38 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.29 0.00 0.00 -0.29 -0.04 0.22 0.05 0.00 0.00 -0.32 0.04 -0.22 0.05 0.04 -0.22 0.06 0.00 0.00 -0.32 -0.04 0.22 0.06 0.00 0.00 0.00 0.00 0.00 0.00 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                        <array dataType="xsd:double" id="a1.42" size="3">-0.000768374 -0.000196107 -0.000000372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000767534 0.000196107 0.000000060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000005256 -0.000139101 0.000000063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000193180 -0.000007377 -0.000000274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000193549 0.000007134 0.000000061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000004964 0.000139828 -0.000000153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000066426 0.000063204 0.000000058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000066761 -0.000062286 0.000000241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000014600 0.000112795 0.000250690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000020625 -0.000037120 -0.000000050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000014718 0.000112467 -0.000250239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000014634 -0.000112652 0.000250484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000020300 0.000036835 -0.000000063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000014729 -0.000112658 -0.000250423</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.008143"
                        y3="-0.734409"
                        z3="0.000069"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.915448"
                        y3="-1.355907"
                        z3="-0.000106"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.915484"
                        y3="1.355985"
                        z3="0.000018"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.751695"
                        y3="0.71522"
                        z3="-0.000208"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.75173"
                        y3="-0.715141"
                        z3="-0.000097"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.385674"
                        y3="0.320049"
                        z3="-0.000174"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.38571"
                        y3="-0.31997"
                        z3="-0.000116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.401725"
                        y3="1.342735"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.971783"
                        y3="1.037832"
                        z3="-0.000156"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.971748"
                        y3="-1.037753"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.40176"
                        y3="-1.342656"
                        z3="-0.000108"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.86875"
                        y3="-0.10012"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.868785"
                        y3="0.100198"
                        z3="-0.000015"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.294665"
                        y3="0.011963"
                        z3="-0.000119"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.294701"
                        y3="-0.011884"
                        z3="0.000138"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.710248"
                        y3="2.396157"
                        z3="-0.000207"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.718997"
                        y3="1.83362"
                        z3="-0.000155"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.718961"
                        y3="-1.833541"
                        z3="-0.000135"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.710284"
                        y3="-2.396079"
                        z3="-0.000075"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.950944"
                        y3="1.717826"
                        z3="-0.000244"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.95098"
                        y3="-1.717748"
                        z3="-0.000107"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.382142"
                        y3="-0.621868"
                        z3="-0.899349"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-7.059498"
                        y3="0.801612"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.382107"
                        y3="-0.621854"
                        z3="0.899123"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.382228"
                        y3="0.621904"
                        z3="-0.899117"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.059533"
                        y3="-0.801533"
                        z3="0.000227"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.382092"
                        y3="0.621976"
                        z3="0.899355"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.11799999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2O4/c1-15-9(13)11-7-3-5-8(6-4-7)12-10(14)16-2/h3-6,11-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,11,10,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8s9;s7;s8s11;s1s3s5;s2s4s6;s1;s2;s9;s10;s11;s12;s5;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
