<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259109</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.44007"
                        y3="-0.51936"
                        z3="0.00111"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.81892"
                        y3="-0.91122"
                        z3="-0.0008"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.2522"
                        y3="1.2923"
                        z3="0.00293"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.61311"
                        y3="1.21067"
                        z3="0.00203"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.55722"
                        y3="0.47593"
                        z3="0.0028"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.22561"
                        y3="0.02763"
                        z3="0.00126"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.7719"
                        y3="-0.41903"
                        z3="-0.00623"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.97946"
                        y3="-0.07055"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.26858"
                        y3="-0.76064"
                        z3="-0.00202"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.45429"
                        y3="1.08864"
                        z3="0.91506"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.44896"
                        y3="1.09961"
                        z3="-0.90138"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.69809"
                        y3="0.17104"
                        z3="-0.00505"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.79035"
                        y3="-1.07097"
                        z3="-0.89233"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.79522"
                        y3="-1.08211"
                        z3="0.87146"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.38422"
                        y3="-1.40346"
                        z3="-0.89207"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.10475"
                        y3="-0.0372"
                        z3="-0.00103"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.38497"
                        y3="-1.40675"
                        z3="0.88556"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <formula concise="C5H8N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.06569999999999</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/C5H8N2O2/c1-3-8-5-7-6-4(2)9-5/h3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,8,6,4,3,1,2/CRV:4.3,5.3,6.2,7.2/rA:17OON2N2CC3CC3CHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s2s4;s8;s5;s5;s7;s7;s7;s9;s9;s9;/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-4505.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=000259109.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">000259109</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 1 2 2 3 3 4 5 5 5 7 7 7 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">5 6 6 8 4 6 8 7 10 11 12 13 14 9 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.4962 1.332 1.4045 1.433 1.3633 1.3519 1.3326 1.5088 1.1037 1.1037 1.0982 1.1002 1.1002 1.4622 1.104 1.1057 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">5 6 4 3 1 1 1 7 7 10 1 1 2 5 5 5 12 12 13 2 2 4 8 8 8 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">6 8 6 8 7 10 11 10 11 11 2 3 3 12 13 14 13 14 14 4 9 9 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">114.0552 102.1314 107.2648 109.3902 101.9186 107.4925 107.5615 114.1607 114.1567 110.7478 113.8038 134.9438 111.2524 111.1161 111.7027 111.7014 107.7639 107.7631 106.5588 109.9611 115.9202 134.1187 111.602 110.973 111.6021 107.6062 107.239 107.6064</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">6 6 6 5 5 8 8 6 6 6 4 4 3 3 1 1 1 10 10 10 11 11 11 2 2 2 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">1 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">5 5 5 6 6 6 6 8 8 4 6 6 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">7 10 11 2 3 1 3 4 9 8 1 2 2 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">179.6719 -59.9888 59.3076 -179.9794 0.02 179.9987 -0.0008 0.002 179.9998 0.0019 -180.0 -0.0006 -0.0025 -179.9997 179.9404 -59.6809 59.5636 64.3849 -175.2364 -55.9919 -64.4243 55.9544 175.1989 60.008 -179.9795 -59.9667 -119.995 0.0176 120.0304</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">84</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2485 NPrTT= 12774 LenC2= 2360 LenP2D= 8475.</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= 106 RedAO= T EigKep= 3.65D-03 NBF= 106</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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 5 out of a maximum of 84</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="45">0.00419 0.00650 0.01266 0.01537 0.01734 0.02176 0.02215 0.02592 0.05465 0.05533 0.05875 0.05909 0.07529 0.07767 0.11038 0.13408 0.14725 0.15540 0.16000 0.16000 0.16000 0.16132 0.16579 0.21997 0.23337 0.25064 0.26352 0.26922 0.31689 0.33053 0.33245 0.33261 0.33272 0.33273 0.33655 0.33731 0.34059 0.34724 0.36363 0.38283 0.40911 0.47083 0.53050 0.58488 0.60369</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.25013876D-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">0.00220897 0.00000308 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000188 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="74">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="74">2.84865 2.55258 2.65588 2.71349 2.74736 2.52375 2.50865 2.87542 2.08790 2.08790 2.08869 2.08379 2.08379 2.80975 2.08672 2.08011 2.08672 1.99882 1.77228 1.83756 1.87300 1.85618 1.88021 1.88014 1.97358 1.97357 1.89540 2.02576 2.26948 1.98794 1.90822 1.93776 1.93769 1.89160 1.89158 1.89584 1.95399 2.06389 2.26530 1.94042 1.89632 1.94043 1.90176 1.88252 1.90176 -3.14099 -1.02023 1.02147 -3.14138 0.00021 3.14159 0.00000 0.00006 -3.14154 0.00009 3.14154 -0.00006 -0.00009 3.14151 3.14149 -1.05552 1.05538 1.08147 -3.11554 -1.00464 -1.08175 1.00442 3.11532 1.04901 -3.14143 -1.04867 -2.09259 0.00016 2.09291</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="74">-0.00018 -0.00019 0.00058 -0.00051 0.00008 -0.00013 0.00033 -0.00001 0.00000 0.00000 -0.00008 0.00017 0.00017 -0.00007 0.00006 -0.00001 0.00006 0.00001 0.00020 0.00006 0.00004 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00010 0.00032 -0.00022 0.00013 -0.00002 -0.00001 -0.00004 -0.00004 -0.00003 -0.00009 -0.00008 0.00017 0.00004 0.00022 0.00004 -0.00013 -0.00006 -0.00013 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00005 0.00000 -0.00002 0.00000 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="74">-0.00008 0.00005 -0.00004 -0.00028 0.00058 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00011 -0.00001 0.00002 -0.00001 0.00017 -0.00013 -0.00019 -0.00024 -0.00007 0.00011 0.00011 -0.00008 -0.00008 0.00003 -0.00050 0.00028 0.00023 0.00038 -0.00003 -0.00003 -0.00008 -0.00008 -0.00015 0.00033 -0.00011 -0.00022 0.00003 0.00004 0.00003 -0.00004 -0.00003 -0.00004 0.00005 -0.00002 0.00013 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00014 -0.00010 -0.00003 0.00009 -0.00015 0.00006 0.00017 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="74">-0.00065 -0.00041 0.00133 -0.00137 -0.00010 -0.00020 0.00060 -0.00010 -0.00001 0.00000 -0.00028 0.00051 0.00051 -0.00029 0.00020 -0.00003 0.00020 -0.00001 0.00080 0.00033 0.00020 -0.00058 -0.00018 -0.00017 0.00009 0.00008 0.00070 -0.00054 0.00149 -0.00095 0.00112 -0.00019 -0.00016 -0.00007 -0.00006 -0.00065 -0.00038 -0.00043 0.00081 0.00024 0.00155 0.00026 -0.00081 -0.00049 -0.00081 -0.00037 -0.00069 -0.00005 -0.00010 -0.00006 0.00004 0.00000 -0.00016 -0.00007 -0.00023 0.00009 0.00013 0.00024 0.00014 0.00009 0.00060 -0.00046 0.00063 0.00114 0.00009 -0.00045 0.00007 -0.00099 -0.00025 -0.00011 0.00004 -0.00014 0.00000 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="74">-0.00073 -0.00035 0.00129 -0.00165 0.00048 -0.00021 0.00056 -0.00013 -0.00001 0.00000 -0.00028 0.00047 0.00047 -0.00040 0.00018 -0.00001 0.00019 0.00016 0.00067 0.00015 -0.00004 -0.00066 -0.00007 -0.00006 0.00001 -0.00001 0.00074 -0.00104 0.00176 -0.00072 0.00150 -0.00022 -0.00019 -0.00015 -0.00014 -0.00080 -0.00005 -0.00054 0.00059 0.00027 0.00159 0.00028 -0.00085 -0.00052 -0.00085 -0.00033 -0.00071 0.00008 -0.00010 -0.00007 0.00004 0.00000 -0.00015 -0.00006 -0.00021 0.00009 0.00012 0.00023 0.00013 0.00011 0.00074 -0.00056 0.00060 0.00124 -0.00006 -0.00039 0.00024 -0.00106 -0.00025 -0.00011 0.00004 -0.00014 -0.00001 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="74">2.84791 2.55223 2.65717 2.71184 2.74784 2.52354 2.50921 2.87529 2.08789 2.08790 2.08841 2.08426 2.08426 2.80934 2.08690 2.08010 2.08690 1.99898 1.77295 1.83771 1.87296 1.85552 1.88014 1.88008 1.97359 1.97357 1.89614 2.02472 2.27124 1.98722 1.90971 1.93753 1.93750 1.89145 1.89144 1.89503 1.95394 2.06335 2.26589 1.94069 1.89791 1.94071 1.90091 1.88200 1.90091 -3.14132 -1.02094 1.02155 -3.14148 0.00014 -3.14156 0.00001 -0.00009 3.14158 -0.00012 -3.14156 0.00007 0.00013 -3.14155 -3.14159 -1.05478 1.05482 1.08208 -3.11431 -1.00470 -1.08214 1.00466 3.11427 1.04877 -3.14154 -1.04864 -2.09273 0.00015 2.09305</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">0.000575 0.000129 0.006909 0.002209</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.247119e-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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 1 2 2 3 3 4 5 5 5 7 7 7 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">5 6 6 8 4 6 8 7 10 11 12 13 14 9 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.5074 1.3508 1.4054 1.4359 1.4538 1.3355 1.3275 1.5216 1.1049 1.1049 1.1053 1.1027 1.1027 1.4869 1.1042 1.1007 1.1042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0006|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">5 6 4 3 1 1 1 7 7 10 1 1 2 5 5 5 12 12 13 2 2 4 8 8 8 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">6 8 6 8 7 10 11 10 11 11 2 3 3 12 13 14 13 14 14 4 9 9 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">114.5242 101.5443 105.2845 107.3149 106.3511 107.7279 107.7243 113.0778 113.0775 108.5986 116.0675 130.0317 113.9008 109.3327 111.0252 111.0216 108.3808 108.3798 108.6234 111.9555 118.2524 129.7921 111.178 108.6509 111.1784 108.9626 107.8607 108.9627</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">6 6 6 5 5 8 8 6 6 6 4 4 3 3 1 1 1 10 10 10 11 11 11 2 2 2 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">5 5 5 6 6 6 6 8 8 4 6 6 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">7 10 11 2 3 1 3 4 9 8 1 2 2 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">-179.9655 -58.4548 58.5261 -179.9878 0.0118 -180.0001 0.0003 0.0033 180.0028 0.0052 -180.0028 -0.0033 -0.0053 -180.0048 -180.0058 -60.477 60.469 61.9637 -178.5075 -57.5615 -61.9798 57.549 178.4949 60.1041 -179.9905 -60.0846 -119.8965 0.0089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="-1.440074"
                                 y3="-0.519357"
                                 z3="0.001107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.818922"
                                 y3="-0.911224"
                                 z3="-0.000802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.252203"
                                 y3="1.292297"
                                 z3="0.002929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.613106"
                                 y3="1.210668"
                                 z3="0.002025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.557218"
                                 y3="0.475926"
                                 z3="0.002801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.225613"
                                 y3="0.027625"
                                 z3="0.001255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.771895"
                                 y3="-0.419034"
                                 z3="-0.006226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.979464"
                                 y3="-0.070554"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.268576"
                                 y3="-0.760642"
                                 z3="-0.002015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.454291"
                                 y3="1.088635"
                                 z3="0.915061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.448964"
                                 y3="1.099613"
                                 z3="-0.901377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.69809"
                                 y3="0.171035"
                                 z3="-0.005048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.790348"
                                 y3="-1.070968"
                                 z3="-0.892327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.79522"
                                 y3="-1.082113"
                                 z3="0.871458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.384222"
                                 y3="-1.403464"
                                 z3="-0.89207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.104752"
                                 y3="-0.037195"
                                 z3="-0.001031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.384968"
                                 y3="-1.406749"
                                 z3="0.885561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C5H8N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.06569999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N2O2/c1-3-8-5-7-6-4(2)9-5/h3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,8,6,4,3,1,2/CRV:4.3,5.3,6.2,7.2/rA:17OON2N2CC3CC3CHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s2s4;s8;s5;s5;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.292733 0.000000 2.479092 2.275234 0.000000 3.509259 2.265648 1.363349 0.000000 1.496196 3.650003 2.925630 4.234554 0.000000 1.331955 1.404455 1.351927 2.186431 2.374312 0.000000 2.333990 4.617129 4.372883 5.626209 1.508799 3.574308 0.000000 3.448864 1.433033 2.200183 1.332574 4.569478 2.207262 5.761910 0.000000 4.714829 2.454278 3.648711 2.574230 5.955586 3.582001 7.048755 1.462202 0.000000 2.109404 3.943623 2.863315 4.170401 1.103732 2.632069 2.204068 4.673286 6.083754 0.000000 2.110308 3.941266 2.855031 4.162797 1.103740 2.628154 2.204026 4.668232 6.079446 1.816479 0.000000 3.330367 5.622164 5.075696 6.396255 2.162488 4.474780 1.098189 6.681925 8.020960 2.592918 2.593112 0.000000 2.574158 4.697415 4.767465 5.933215 2.171346 3.835718 1.100242 5.923466 7.121613 3.116983 2.551630 1.775903 0.000000 2.573114 4.698973 4.772190 5.938245 2.171336 3.838081 1.100249 5.927058 7.124852 2.551889 3.116934 1.775899 1.763827 0.000000 4.985303 2.759968 4.228202 3.281759 6.295523 3.984590 7.277625 2.132001 1.103989 6.600342 6.347562 8.281885 7.182270 7.399844 0.000000 5.565751 3.400089 4.075500 2.786660 6.681703 4.330851 7.885899 2.125550 1.105697 6.717720 6.712239 8.805305 8.012222 8.016399 1.783201 0.000000 4.985053 2.759670 4.228251 3.281921 6.295499 3.984435 7.279530 2.132002 1.103989 6.350178 6.596193 8.283623 7.399919 7.187537 1.777634 1.783203 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.2110 -11.6221 -1.5889 -7.7090 -0.0136 -0.0138</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.2963 -14.1849 0.0161 -3.1881 -10.9666 -0.0202 2.6531 -2.1106 -0.0176 -0.0144</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1507.7015 -288.1211 -67.0631 -32.4639 -0.3179 -4.8221 -0.3486 -0.2723 -0.1845 -331.8528 -293.0253 -51.2459 -0.0791 -0.1023 -0.5643</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.446139"
                                 y3="-0.601228"
                                 z3="-0.004138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.859647"
                                 y3="-0.990591"
                                 z3="-0.004249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.185562"
                                 y3="1.206059"
                                 z3="0.005475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.638796"
                                 y3="1.164029"
                                 z3="0.006427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.55958"
                                 y3="0.414947"
                                 z3="-0.000521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.203588"
                                 y3="-0.071483"
                                 z3="-0.000754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.860227"
                                 y3="-0.374726"
                                 z3="-0.004234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.997096"
                                 y3="-0.114209"
                                 z3="0.000669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.35399"
                                 y3="-0.722133"
                                 z3="-0.001226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.437658"
                                 y3="1.044409"
                                 z3="0.899283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.436878"
                                 y3="1.051554"
                                 z3="-0.895179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.714276"
                                 y3="0.32688"
                                 z3="-0.001667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.934801"
                                 y3="-1.009992"
                                 z3="-0.902459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.93542"
                                 y3="-1.017271"
                                 z3="0.888749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.508843"
                                 y3="-1.349399"
                                 z3="-0.896723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.101666"
                                 y3="0.085708"
                                 z3="0.003268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.507465"
                                 y3="-1.358057"
                                 z3="0.88838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                        </bondArray>
                        <formula concise="C5H8N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.06569999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N2O2/c1-3-8-5-7-6-4(2)9-5/h3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,8,6,4,3,1,2/CRV:4.3,5.3,6.2,7.2/rA:17OON2N2CC3CC3CHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s2s4;s8;s5;s5;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.338430 0.000000 2.434919 2.297772 0.000000 3.554303 2.291195 1.453842 0.000000 1.507440 3.696845 2.856869 4.264684 0.000000 1.350769 1.405432 1.335512 2.218315 2.405684 0.000000 2.424690 4.759885 4.343661 5.710266 1.521605 3.669194 0.000000 3.477511 1.435917 2.241604 1.327519 4.587298 2.201099 5.863116 0.000000 4.801653 2.508750 3.709030 2.549423 6.021899 3.616588 7.222578 1.486854 0.000000 2.123064 3.978670 2.776024 4.174803 1.104869 2.654497 2.203177 4.670862 6.121665 0.000000 2.123018 3.978843 2.777093 4.175724 1.104870 2.654957 2.203175 4.671368 6.122032 1.794477 0.000000 3.397368 5.727509 4.978095 6.407996 2.156496 4.528246 1.105286 6.725852 8.136176 2.551382 2.551482 0.000000 2.677220 4.877898 4.765776 6.051234 2.176047 3.951686 1.102694 6.066751 7.349936 3.115811 2.548294 1.790597 0.000000 2.677098 4.877584 4.765067 6.050491 2.176002 3.951240 1.102695 6.066214 7.349466 2.548318 3.115776 1.790587 1.791223 0.000000 5.090021 2.818420 4.288184 3.260379 6.382934 4.027154 7.486636 2.148577 1.104245 6.657089 6.412190 8.439830 7.451380 7.662589 0.000000 5.590177 3.416015 4.073213 2.688590 6.669378 4.308124 7.975199 2.114045 1.100748 6.669686 6.670280 8.819242 8.161232 8.160599 1.794702 0.000000 5.089948 2.818289 4.288268 3.260472 6.383002 4.027125 7.486426 2.148580 1.104242 6.412211 6.657516 8.439681 7.662608 7.450682 1.785124 1.794701 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">6.0342102 0.7944410 0.7115950</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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2485 NPrTT= 12774 LenC2= 2352 LenP2D= 8443.</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= 106 RedAO= T EigKep= 3.81D-03 NBF= 106</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17.</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">-454.480567662927</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.495526419069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014958756142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.606019371335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110492952266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.581219675372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024799695963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.651059512488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069839837117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.654557076388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003497563899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.654637244768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080168380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.654723768450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086523682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.654725005102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001236652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.654782620986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057615885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.654782627395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.654782665273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.654782672472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.654782674822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.654782675247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.654782675246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.654782675253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-454.654782675</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">4.529877673083e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.950508828697e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.989481025819e+02</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=17074571.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53564 IEndB=       53564 NGot=   402653184 MDV=   386516665</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   386516665 LenY=   386504988</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=   5671 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">-5.59642584e-01 -8.08055218e-01 -2.00244650e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003849434 0.004959297 -0.000029979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000811933 -0.000500547 -0.000001606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058328032 -0.001816552 0.000038121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050970318 -0.002360060 -0.000042825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000276192 -0.006689789 0.000018073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026419332 -0.000219914 0.000008890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013032702 -0.001512300 -0.000029871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013741810 0.001284832 0.000016969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019946441 -0.001334837 -0.000011416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001633041 0.002222702 -0.001160127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001573591 0.002153254 0.001167145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003651812 0.003141801 0.000011122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651820 0.000826707 -0.003196259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001635608 0.000792698 0.003213826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000858136 -0.000547577 -0.000696889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003631181 0.000148265 0.000000391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000859522 -0.000547979 0.000694436</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058328032</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012238323</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">-454.662221167984</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662281016277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059848293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662252176279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028839998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662287443503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035267223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662289066202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001622699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662343567463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054501262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662343596409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662343596177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662343614973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662343617216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662343617399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662343617400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662343617399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-454.662343617</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">4.527169029153e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.941603423512e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.946960670528e+02</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=17073595.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53564 IEndB=       53564 NGot=   402653184 MDV=   386516665</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   386516665 LenY=   386504988</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=   5671 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="106">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="106">O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="106">-18.850929 -18.829690 -14.034804 -14.029415 -10.047107 -10.002907 -9.973407 -9.922060 -9.905302 -1.073244 -1.003761 -0.902989 -0.778023 -0.716825 -0.681694 -0.610825 -0.557662 -0.541873 -0.493697 -0.461250 -0.431238 -0.426037 -0.403685 -0.388273 -0.374614 -0.368964 -0.359065 -0.344478 -0.326361 -0.304322 -0.299142 -0.265048 -0.231228 -0.223264 -0.048182 -0.010785 0.011380 0.052869 0.080256 0.091660 0.102483 0.115931 0.132983 0.143622 0.150071 0.153680 0.165371 0.168654 0.179872 0.184700 0.227748 0.233157 0.233802 0.251182 0.256302 0.261997 0.267372 0.291504 0.309157 0.313628 0.322027 0.357598 0.379315 0.400011 0.402674 0.431990 0.440650 0.496310 0.513803 0.520249 0.542962 0.602493 0.603503 0.708377 0.731445 0.738317 0.770052 0.800304 0.806519 0.836356 0.857345 0.873652 0.921487 0.940102 1.041877 1.060066 1.061492 1.073677 1.074850 1.083303 1.162808 1.241828 1.267396 1.308193 1.415657 1.630687 1.724878 22.384252 22.386566 22.484402 22.607916 22.609793 31.446206 31.488932 41.455188 41.505671</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="106">29.115215 29.115972 22.047397 22.047872 15.954693 15.955265 15.959650 15.955642 15.956287 2.306550 2.597339 2.344656 2.062660 1.576493 1.673778 1.744991 1.772700 1.907758 1.800162 1.309412 1.148519 1.686376 1.910146 1.113192 1.201288 1.730952 1.260133 1.359825 2.010408 1.547895 2.033851 1.985092 2.230678 1.935607 2.165821 2.282895 2.475179 2.252073 1.826029 1.708805 1.195747 1.692140 1.251668 1.487909 1.151297 1.147291 1.835561 1.079225 1.145104 1.595240 2.053456 1.066091 1.300842 1.123389 1.368175 1.455994 1.527607 1.569555 1.233795 1.774477 2.467230 2.262477 2.910562 2.578772 1.283929 1.879334 2.495016 3.253590 2.772354 2.124955 1.804681 1.990704 2.211895 2.495791 2.100073 2.658630 2.529706 2.726700 2.502606 2.493930 2.990843 2.858771 2.843318 3.054401 2.512507 2.481948 2.624523 2.571346 2.628779 2.680331 2.880116 2.900766 2.682472 3.933235 3.891952 5.234789 5.399594 57.409648 57.400314 57.404729 57.386084 57.382726 80.089674 80.049060 105.848493 105.842313</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.527169029153D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT271.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T11:16:00.000+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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N N C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.194229 -0.237551 -0.151317 -0.104468 -0.250071 0.217955 -0.679969 0.215130 -0.746129 0.239423 0.239574 0.218720 0.238474 0.238508 0.249594 0.256759 0.249598</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="29">-10.00291 -9.97341 -9.92206 -9.90530 -1.07324 -1.00376 -0.90299 -0.77802 -0.71683 -0.68169 -0.61083 -0.55766 -0.54187 -0.49370 -0.46125 -0.43124 -0.42604 -0.40369 -0.38827 -0.37461 -0.36896 -0.35906 -0.34448 -0.32636 -0.30432 -0.29914 -0.26505 -0.23123 -0.22326</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="72">-0.04818 -0.01078 0.01138 0.05287 0.08026 0.09166 0.10248 0.11593 0.13298 0.14362 0.15007 0.15368 0.16537 0.16865 0.17987 0.18470 0.22775 0.23316 0.23380 0.25118 0.25630 0.26200 0.26737 0.29150 0.30916 0.31363 0.32203 0.35760 0.37931 0.40001 0.40267 0.43199 0.44065 0.49631 0.51380 0.52025 0.54296 0.60249 0.60350 0.70838 0.73144 0.73832 0.77005 0.80030 0.80652 0.83636 0.85734 0.87365 0.92149 0.94010 1.04188 1.06007 1.06149 1.07368 1.07485 1.08330 1.16281 1.24183 1.26740 1.30819 1.41566 1.63069 1.72488 22.38425 22.38657 22.48440 22.60792 22.60979 31.44621 31.48893 41.45519 41.50567</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="106">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                                dictRef="g:totaloccup"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N N C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.216558 -0.230635 -0.169021 -0.123008 -0.243998 0.237865 -0.670736 0.228180 -0.733822 0.238719 0.238690 0.217344 0.235554 0.235552 0.248268 0.259337 0.248269</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.54721228e-01 -7.31441805e-01 -3.89412779e-03</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H8N2O2)]</scalar>
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                         size="3"
                         units="nonsi:debye">-0.4547212 -0.7314418 -0.0038941</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="-1.44613932"
                        y3="-0.60122788"
                        z3="-0.00413838">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000089175 0.000032790 0.000000031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000874277 0.000090761 -0.000002165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000106862 -0.000199697 0.000006562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000122795 0.000288848 -0.000008450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000141725 -0.000047810 -0.000000621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000936688 0.000551275 -0.000001175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013635 0.000406092 0.000004626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000085174 -0.000665774 0.000003040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000331968 0.000206045 0.000002310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005680 -0.000049262 0.000031900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005180 -0.000045947 -0.000031619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008368 -0.000115055 -0.000001877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000923 -0.000128846 -0.000113420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002968 -0.000129380 0.000111582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000074182 -0.000035271 -0.000039929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000113191 -0.000123500 -0.000001172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000075510 -0.000035269 0.000040378</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.85964749"
                        y3="-0.99059066"
                        z3="-0.0042491"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.1855624"
                        y3="1.20605919"
                        z3="0.00547519"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.63879637"
                        y3="1.16402926"
                        z3="0.00642696"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.55957969"
                        y3="0.41494709"
                        z3="-0.00052097"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.20358757"
                        y3="-0.07148335"
                        z3="-0.00075368"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.86022716"
                        y3="-0.3747255"
                        z3="-0.00423434"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.99709633"
                        y3="-0.11420946"
                        z3="0.00066944"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.35399038"
                        y3="-0.72213317"
                        z3="-0.00122557"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.43765807"
                        y3="1.04440924"
                        z3="0.89928304"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.43687822"
                        y3="1.05155433"
                        z3="-0.89517927"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.71427635"
                        y3="0.32688038"
                        z3="-0.00166702"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.9348009"
                        y3="-1.00999238"
                        z3="-0.90245938"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.93541955"
                        y3="-1.01727087"
                        z3="0.88874863"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.50884314"
                        y3="-1.34939859"
                        z3="-0.89672269"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.10166614"
                        y3="0.08570789"
                        z3="0.00326837"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.50746457"
                        y3="-1.35805652"
                        z3="0.88837978"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.06569999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H8N2O2/c1-3-8-5-7-6-4(2)9-5/h3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,8,6,4,3,1,2/CRV:4.3,5.3,6.2,7.2/rA:17OON2N2CC3CC3CHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s2s4;s8;s5;s5;s7;s7;s7;s9;s9;s9;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259109</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H8N2O2)]</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">#pfreq=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="-1.44614"
                        y3="-0.60123"
                        z3="-0.00414"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.85965"
                        y3="-0.99059"
                        z3="-0.00425"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.18556"
                        y3="1.20606"
                        z3="0.00548"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.6388"
                        y3="1.16403"
                        z3="0.00643"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.55958"
                        y3="0.41495"
                        z3="-0.00052"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.20359"
                        y3="-0.07148"
                        z3="-0.00075"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.86023"
                        y3="-0.37473"
                        z3="-0.00423"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9971"
                        y3="-0.11421"
                        z3="0.00067"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.35399"
                        y3="-0.72213"
                        z3="-0.00123"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.43766"
                        y3="1.04441"
                        z3="0.89928"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.43688"
                        y3="1.05155"
                        z3="-0.89518"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.71428"
                        y3="0.32688"
                        z3="-0.00167"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.9348"
                        y3="-1.00999"
                        z3="-0.90246"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.93542"
                        y3="-1.01727"
                        z3="0.88875"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.50884"
                        y3="-1.3494"
                        z3="-0.89672"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.10167"
                        y3="0.08571"
                        z3="0.00327"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.50747"
                        y3="-1.35806"
                        z3="0.88838"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
               </bondArray>
               <formula concise="C5H8N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.06569999999999</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/C5H8N2O2/c1-3-8-5-7-6-4(2)9-5/h3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,8,6,4,3,1,2/CRV:4.3,5.3,6.2,7.2/rA:17OON2N2CC3CC3CHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s2s4;s8;s5;s5;s7;s7;s7;s9;s9;s9;/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-7569.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=000259109-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=3GB</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">000259109</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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">0.000926 0.000243 0.007369 0.002958</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">-3.504699e-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">439.5281290697</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">34</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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="-1.446139"
                                 y3="-0.601228"
                                 z3="-0.004138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.859647"
                                 y3="-0.990591"
                                 z3="-0.004249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.185562"
                                 y3="1.206059"
                                 z3="0.005475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.638796"
                                 y3="1.164029"
                                 z3="0.006427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.55958"
                                 y3="0.414947"
                                 z3="-0.000521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.203588"
                                 y3="-0.071483"
                                 z3="-0.000754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.860227"
                                 y3="-0.374726"
                                 z3="-0.004234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.997096"
                                 y3="-0.114209"
                                 z3="0.000669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.35399"
                                 y3="-0.722133"
                                 z3="-0.001226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.437658"
                                 y3="1.044409"
                                 z3="0.899283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.436878"
                                 y3="1.051554"
                                 z3="-0.895179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.714276"
                                 y3="0.32688"
                                 z3="-0.001667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.934801"
                                 y3="-1.009992"
                                 z3="-0.902459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.93542"
                                 y3="-1.017271"
                                 z3="0.888749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.508843"
                                 y3="-1.349399"
                                 z3="-0.896723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.101666"
                                 y3="0.085708"
                                 z3="0.003268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.507465"
                                 y3="-1.358057"
                                 z3="0.88838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                        </bondArray>
                        <formula concise="C5H8N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.06569999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N2O2/c1-3-8-5-7-6-4(2)9-5/h3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,8,6,4,3,1,2/CRV:4.3,5.3,6.2,7.2/rA:17OON2N2CC3CC3CHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s2s4;s8;s5;s5;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.338430 0.000000 2.434918 2.297772 0.000000 3.554303 2.291195 1.453842 0.000000 1.507440 3.696845 2.856869 4.264684 0.000000 1.350768 1.405432 1.335511 2.218315 2.405683 0.000000 2.424691 4.759884 4.343660 5.710266 1.521604 3.669193 0.000000 3.477510 1.435918 2.241603 1.327518 4.587298 2.201099 5.863116 0.000000 4.801652 2.508750 3.709030 2.549423 6.021899 3.616588 7.222578 1.486855 0.000000 2.123064 3.978670 2.776024 4.174803 1.104869 2.654496 2.203177 4.670861 6.121664 0.000000 2.123018 3.978843 2.777092 4.175723 1.104870 2.654956 2.203175 4.671367 6.122032 1.794476 0.000000 3.397368 5.727509 4.978094 6.407996 2.156495 4.528245 1.105286 6.725852 8.136175 2.551382 2.551481 0.000000 2.677220 4.877898 4.765776 6.051233 2.176046 3.951686 1.102693 6.066751 7.349936 3.115810 2.548293 1.790596 0.000000 2.677099 4.877584 4.765067 6.050491 2.176002 3.951240 1.102695 6.066214 7.349467 2.548318 3.115777 1.790586 1.791223 0.000000 5.090021 2.818420 4.288184 3.260380 6.382934 4.027155 7.486636 2.148578 1.104245 6.657089 6.412190 8.439830 7.451380 7.662589 0.000000 5.590177 3.416016 4.073213 2.688590 6.669379 4.308125 7.975199 2.114046 1.100748 6.669686 6.670279 8.819242 8.161232 8.160600 1.794702 0.000000 5.089948 2.818290 4.288269 3.260473 6.383003 4.027126 7.486427 2.148582 1.104243 6.412211 6.657516 8.439681 7.662609 7.450683 1.785125 1.794702 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H8N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.348054"
                                 y3="-0.576036"
                                 z3="0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.965136"
                                 y3="-0.918682"
                                 z3="0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.246761"
                                 y3="1.263907"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.700548"
                                 y3="1.251281"
                                 z3="-0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.48182"
                                 y3="0.417418"
                                 z3="0.000423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.116471"
                                 y3="-0.02126"
                                 z3="0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.766229"
                                 y3="-0.398408"
                                 z3="-0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.084627"
                                 y3="-0.019462"
                                 z3="-0.000053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.453539"
                                 y3="-0.599821"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.372119"
                                 y3="1.053346"
                                 z3="-0.896402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.372553"
                                 y3="1.052257"
                                 z3="0.898074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="4.634294"
                                 y3="0.285786"
                                 z3="-0.000318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.828473"
                                 y3="-1.039174"
                                 z3="0.894873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.827878"
                                 y3="-1.03823"
                                 z3="-0.89635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.620515"
                                 y3="-1.227936"
                                 z3="0.892709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.184724"
                                 y3="0.222989"
                                 z3="-0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.620376"
                                 y3="-1.228415"
                                 z3="-0.892416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                        </bondArray>
                        <formula concise="C5H8N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.06569999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H8N2O2/c1-3-8-5-7-6-4(2)9-5/h3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,8,6,4,3,1,2/CRV:4.3,5.3,6.2,7.2/rA:17OON2N2CC3CC3CHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s2s4;s8;s5;s5;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">6.0342103 0.7944411 0.7115951</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= 2485 NPrTT= 12774 LenC2= 2352 LenP2D= 8443.</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= 106 RedAO= T EigKep= 3.81D-03 NBF= 106</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17.</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">-454.491288474824</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.501566170868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010277696044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.606588195520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105022024653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.168788106053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.437800089467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.612186989632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.443398883579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662205847719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050018858087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662255159688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049311969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662280636155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025476467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662282277243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001641088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662346133152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063855910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662346017680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000115472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662346199390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662346201837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662346205838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662346206334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662346206378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-454.662346206382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-454.662346206</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">4.527168958015e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.941603439359e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.946960682810e+02</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=17073771.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53740 IEndB=       53740 NGot=   402653184 MDV=   386516489</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   386516489 LenY=   386504812</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=   5671 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 402652904 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=17065597.</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= 5671 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 4.53D-15 1.85D-09 XBig12= 1.24D+02 7.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 4.53D-15 1.85D-09 XBig12= 1.12D+02 2.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 4.53D-15 1.85D-09 XBig12= 6.81D-01 9.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 4.53D-15 1.85D-09 XBig12= 1.69D-04 2.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 4 Test12= 4.53D-15 1.85D-09 XBig12= 2.73D-08 2.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 4.53D-15 1.85D-09 XBig12= 2.70D-12 2.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.53D-15 1.85D-09 XBig12= 2.80D-16 2.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 246 with 54 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 73.79 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">108.849 2.314 65.728 0.002 -0.001 46.790</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">156.198 1.655 144.782 0.006 -0.006 72.426</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">PT292.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T11:17:25.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-18.85093 -18.82969 -14.03481 -14.02941 -10.04711 -10.00291 -9.97341 -9.92206 -9.90530 -1.07324 -1.00376 -0.90299 -0.77802 -0.71683 -0.68169 -0.61083 -0.55766 -0.54187 -0.49370 -0.46125 -0.43124 -0.42604 -0.40369 -0.38827 -0.37461 -0.36896 -0.35906 -0.34448 -0.32636 -0.30432 -0.29914 -0.26505 -0.23123 -0.22326</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="72">-0.04818 -0.01078 0.01138 0.05287 0.08026 0.09166 0.10248 0.11593 0.13298 0.14362 0.15007 0.15368 0.16537 0.16865 0.17987 0.18470 0.22775 0.23316 0.23380 0.25118 0.25630 0.26200 0.26737 0.29150 0.30916 0.31363 0.32203 0.35760 0.37931 0.40001 0.40267 0.43199 0.44065 0.49631 0.51380 0.52025 0.54296 0.60249 0.60351 0.70838 0.73144 0.73832 0.77004 0.80030 0.80652 0.83635 0.85735 0.87365 0.92149 0.94010 1.04188 1.06007 1.06149 1.07368 1.07485 1.08330 1.16281 1.24183 1.26739 1.30820 1.41565 1.63069 1.72488 22.38425 22.38657 22.48440 22.60791 22.60979 31.44621 31.48893 41.45519 41.50567</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N N C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.216549 -0.230639 -0.169028 -0.123004 -0.244004 0.237881 -0.670741 0.228162 -0.733812 0.238720 0.238692 0.217346 0.235555 0.235554 0.248267 0.259332 0.248268</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O O N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.216549 -0.230639 -0.169028 -0.123004 0.233407 0.237881 0.017714 0.228162 0.022056</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.39838779e-01 -7.40499048e-01 2.28738659e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.08848718e+02 2.31375672e+00 6.57276877e+01 2.20192503e-03 -8.23934801e-04 4.67902586e+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">-11.1734 -7.3289 0.0008 0.0011 0.0011 7.2701 54.7900 84.2266 126.3482</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="45">54.7873 84.2084 126.3482 134.3701 195.4427 239.2522 287.3477 328.2366 335.4291 461.0203 616.4934 647.7021 667.8328 705.6826 803.0636 842.8068 860.6049 885.9991 954.1858 1019.3575 1023.0155 1049.1475 1113.7639 1136.8397 1141.4653 1253.3138 1286.8552 1356.8830 1400.7384 1402.6879 1453.6732 1459.3767 1461.0393 1471.5640 1482.0152 1502.2307 1559.6971 3000.1044 3001.2361 3013.6114 3076.2168 3082.7309 3097.5462 3116.2952 3127.6114</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">3.1816 2.0826 3.7027 1.0659 3.1440 1.2933 3.1867 3.1971 6.9313 4.8417 7.2452 5.5026 10.7386 5.6160 1.0924 6.4507 7.4607 7.1452 4.4195 2.3147 2.6449 1.4574 2.4026 1.4477 5.0392 1.1313 4.8570 1.4482 1.2357 1.2701 1.0432 1.2025 1.0394 1.1273 1.2207 2.7563 6.9519 1.0373 1.0362 1.0580 1.1079 1.0985 1.0981 1.1028 1.0986</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0056 0.0087 0.0348 0.0113 0.0708 0.0436 0.1550 0.2029 0.4595 0.6063 1.6224 1.3601 2.8219 1.6478 0.4151 2.6997 3.2557 3.3047 2.3708 1.4171 1.6309 0.9452 1.7560 1.1024 3.8685 1.0470 4.7389 1.5709 1.4284 1.4723 1.2988 1.5090 1.3072 1.4383 1.5797 3.6649 9.9641 5.5008 5.4989 5.6615 6.1771 6.1509 6.2078 6.3100 6.3318</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">0.3376 9.0942 6.3935 0.0039 0.0702 0.1720 4.4561 6.9968 3.5737 0.1728 0.0028 18.8210 6.6225 4.6938 4.3163 88.3759 10.4307 1.2700 11.5998 73.7973 2.1641 5.0500 8.3985 6.1905 80.5214 0.0354 71.0700 75.3408 0.8976 63.4616 18.6305 24.7189 13.0654 67.3557 89.8608 254.4966 62.3729 12.2507 14.0254 15.8133 7.0742 9.9287 23.3165 36.7838 3.8522</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.00 0.00 0.20 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 0.12 0.00 0.00 -0.27 0.00 0.00 -0.04 0.00 0.00 -0.13 -0.18 0.13 0.22 0.18 -0.13 0.22 0.00 0.00 -0.33 0.18 -0.15 -0.39 -0.18 0.15 -0.39 -0.08 0.06 -0.10 0.00 0.00 -0.24 0.08 -0.06 -0.10 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 -0.21 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.13 -0.02 -0.26 -0.39 0.02 0.26 -0.39 0.00 0.00 -0.28 0.05 0.31 0.22 -0.05 -0.31 0.22 -0.06 -0.06 -0.18 0.00 0.00 -0.12 0.06 0.06 -0.18 -0.01 0.16 0.00 0.06 0.08 0.00 -0.10 0.13 0.00 -0.11 0.01 0.00 0.11 -0.01 0.00 0.00 0.16 0.00 -0.04 -0.27 0.00 0.00 -0.03 0.00 0.07 -0.19 0.00 0.23 0.00 0.00 0.23 0.00 0.01 0.11 -0.46 0.00 -0.19 -0.28 0.00 -0.19 -0.28 0.00 0.15 -0.21 0.00 -0.04 -0.29 0.00 0.15 -0.21 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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               <property>
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            </propertyList>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4547249 -0.7314418 -0.0038948</array>
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            </module>
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                        id="a1"
                        x3="-1.446139"
                        y3="-0.601228"
                        z3="-0.004138">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000925951 0.000557927 -0.000001328</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000073415 -0.000671888 0.000004449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000324911 0.000212067 0.000002463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003532 -0.000049434 0.000031389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002926 -0.000046124 -0.000030797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007968 -0.000114305 -0.000001872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002051 -0.000130051 -0.000112645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000583 -0.000131859 0.000110469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000073908 -0.000036992 -0.000040086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000110035 -0.000124229 -0.000001124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000073660 -0.000037608 0.000040223</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.859647"
                        y3="-0.990591"
                        z3="-0.004249"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.185562"
                        y3="1.206059"
                        z3="0.005475"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.638796"
                        y3="1.164029"
                        z3="0.006427"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.55958"
                        y3="0.414947"
                        z3="-0.000521"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.203588"
                        y3="-0.071483"
                        z3="-0.000754"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.860227"
                        y3="-0.374726"
                        z3="-0.004234"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.997096"
                        y3="-0.114209"
                        z3="0.000669"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.35399"
                        y3="-0.722133"
                        z3="-0.001226"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.437658"
                        y3="1.044409"
                        z3="0.899283"/>
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                        id="a11"
                        x3="-2.436878"
                        y3="1.051554"
                        z3="-0.895179"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.714276"
                        y3="0.32688"
                        z3="-0.001667"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.934801"
                        y3="-1.009992"
                        z3="-0.902459"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.93542"
                        y3="-1.017271"
                        z3="0.888749"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.508843"
                        y3="-1.349399"
                        z3="-0.896723"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.101666"
                        y3="0.085708"
                        z3="0.003268"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.507465"
                        y3="-1.358057"
                        z3="0.88838"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.06569999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H8N2O2/c1-3-8-5-7-6-4(2)9-5/h3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,5,8,6,4,3,1,2/CRV:4.3,5.3,6.2,7.2/rA:17OON2N2CC3CC3CHHHHHHHH/rB:;;s3;s1;s1s2s3;s5;s2s4;s8;s5;s5;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
