<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289041</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="2.47681"
                        y3="-1.37844"
                        z3="0.00011"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.86565"
                        y3="0.26015"
                        z3="0.00012"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.49043"
                        y3="1.60452"
                        z3="0.00015"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.2306"
                        y3="-1.94512"
                        z3="-0.00019"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.21347"
                        y3="0.8034"
                        z3="0.00037"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.88277"
                        y3="-0.33415"
                        z3="-0.00055"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.2926"
                        y3="-0.58456"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.40122"
                        y3="0.29423"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.84865"
                        y3="1.63339"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.24775"
                        y3="-0.17691"
                        z3="0.00041"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.75987"
                        y3="-0.04763"
                        z3="-0.00034"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.42393"
                        y3="2.55107"
                        z3="-0.00001"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.6673"
                        y3="-2.42897"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.07782"
                        y3="-2.4917"
                        z3="-0.00041"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.18775"
                        y3="0.53464"
                        z3="0.00021"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.9898"
                        y3="1.79187"
                        z3="0.00034"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
               </bondArray>
               <formula concise="C5H5N5O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.08639999999997</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/C5H5N5O/c6-1-3-2-9-10(4(3)7)5(8)11/h2H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,10,6,4,5,3,2,1/CRV:1.2,2.3,3.3,4.3,5.3,6.1,9.2,11.1/rA:16O1NN2NNN1C3C3C3C3C2HHHHH/rB:;s2;;;;s2s4;s7;s3s8;s1s2s5;s6s8;s9;s4;s4;s5;s5;/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-8863.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=000289041.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000289041</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">0 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 2 3 4 4 4 5 5 5 6 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">10 3 7 10 9 7 13 14 10 15 16 11 8 9 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.2232 1.3957 1.4336 1.4496 1.3394 1.362 1.02 1.0082 1.3761 1.0107 1.0135 1.1589 1.4147 1.4487 1.401 1.0831</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">3 3 7 2 7 7 13 10 10 15 2 2 4 7 7 9 3 3 8 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 2 2 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">7 10 10 9 13 14 14 15 16 16 4 8 8 9 11 11 8 12 12 2 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">110.5082 123.1433 126.3485 106.8299 120.9283 120.2188 118.8529 119.1486 122.6793 118.1722 123.4936 105.4936 131.0128 105.981 127.4732 126.5458 111.1873 123.3179 125.4948 118.342 124.636 117.022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8091</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9968</scalar>
                     </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">7 10 3 3 10 10 3 3 7 7 2 2 13 13 14 14 15 15 16 16 2 2 4 4 7 7 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">3 3 7 7 7 7 10 10 10 10 9 9 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">9 9 4 8 4 8 1 5 1 5 8 12 2 8 2 8 1 2 1 2 9 11 9 11 3 12 3 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">0.0013 -179.9919 179.9986 -0.0005 -0.0085 179.9924 -179.987 -0.0173 0.021 179.9907 -0.0016 -179.9995 0.0098 -179.9914 -179.995 0.0039 -0.0085 -179.9761 179.9803 0.0127 -0.0005 -179.9994 -179.9995 0.0016 0.0014 179.9991 -179.9997 -0.002</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>
                  </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">78</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2926 NPrTT= 15471 LenC2= 2764 LenP2D= 10129.</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= 120 RedAO= T EigKep= 1.66D-03 NBF= 120</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120</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 7 out of a maximum of 78</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="42">0.01036 0.01201 0.01426 0.01560 0.01620 0.01756 0.01832 0.01901 0.02008 0.02008 0.02080 0.02195 0.02195 0.07629 0.12932 0.15220 0.16001 0.16007 0.16067 0.18825 0.23801 0.24516 0.25004 0.25167 0.29670 0.32280 0.35081 0.35645 0.39983 0.40725 0.43402 0.44422 0.45512 0.45651 0.46317 0.46660 0.49413 0.52236 0.53440 0.55945 0.85403 1.16899</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.06635031D-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">0.00132326 0.00000100 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000081 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="68">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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:double" dictRef="g:lastval" size="68">2.39783 2.69532 2.63739 2.70015 2.54893 2.57357 1.93857 1.92223 2.57953 1.92056 1.93368 2.26662 2.69090 2.72248 2.67629 2.05699 1.96416 2.10664 2.21238 1.80811 2.05902 2.09132 2.13285 2.07488 2.07048 2.13782 2.14744 1.84271 2.29304 1.83922 2.19273 2.25123 1.97058 2.09506 2.21755 2.10031 2.21261 1.97027 3.13030 3.14204 0.00004 -3.14158 3.14158 0.00000 0.00003 -3.14156 -3.14143 -0.00007 0.00013 3.14149 -0.00006 3.14158 0.00003 -3.14157 -3.14159 0.00000 -0.00011 -3.14145 3.14147 0.00013 -0.00004 3.14159 3.14156 0.00000 0.00007 -3.14158 -3.14156 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="68">-0.00022 0.00022 0.00033 0.00030 0.00000 -0.00014 -0.00004 0.00012 0.00009 0.00019 -0.00015 -0.00004 0.00008 -0.00009 0.00021 0.00005 -0.00031 -0.00001 0.00032 0.00016 0.00002 -0.00001 -0.00002 0.00001 0.00012 -0.00014 0.00014 0.00011 -0.00026 0.00001 -0.00017 0.00016 0.00002 0.00004 -0.00006 0.00044 -0.00037 -0.00008 -0.00006 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="68">0.00004 -0.00009 0.00010 0.00006 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00008 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00021 0.00016 -0.00003 -0.00003 -0.00002 0.00005 0.00010 -0.00016 0.00007 0.00010 -0.00004 -0.00007 -0.00002 0.00011 -0.00009 0.00004 -0.00004 0.00000 0.00006 -0.00007 0.00001 -0.00021 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="68">-0.00041 0.00089 0.00046 0.00041 -0.00007 -0.00027 -0.00027 0.00025 0.00019 0.00035 -0.00035 -0.00044 0.00011 -0.00030 0.00039 0.00018 -0.00108 0.00055 0.00052 0.00059 0.00022 0.00006 -0.00028 -0.00034 0.00139 -0.00105 0.00019 0.00057 -0.00076 0.00001 -0.00109 0.00108 -0.00009 0.00039 -0.00030 0.00142 -0.00102 -0.00040 -0.00046 -0.00174 -0.00010 0.00000 -0.00001 -0.00004 -0.00011 -0.00015 -0.00052 0.00016 -0.00042 0.00027 0.00021 0.00005 -0.00012 -0.00007 -0.00003 0.00002 0.00033 -0.00042 0.00037 -0.00037 0.00016 0.00004 0.00012 0.00000 -0.00024 -0.00007 -0.00012 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="68">-0.00037 0.00079 0.00056 0.00047 -0.00006 -0.00026 -0.00023 0.00024 0.00018 0.00035 -0.00034 -0.00035 0.00011 -0.00029 0.00039 0.00017 -0.00104 0.00035 0.00069 0.00056 0.00019 0.00004 -0.00023 -0.00024 0.00123 -0.00098 0.00030 0.00053 -0.00082 -0.00001 -0.00099 0.00099 -0.00005 0.00035 -0.00030 0.00148 -0.00109 -0.00039 -0.00067 -0.00178 -0.00010 0.00000 -0.00001 -0.00004 -0.00011 -0.00015 -0.00054 0.00017 -0.00043 0.00028 0.00021 0.00005 -0.00012 -0.00007 -0.00003 0.00002 0.00034 -0.00043 0.00038 -0.00038 0.00016 0.00004 0.00012 0.00000 -0.00024 -0.00007 -0.00012 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="68">2.39746 2.69611 2.63795 2.70062 2.54887 2.57332 1.93835 1.92247 2.57971 1.92091 1.93335 2.26627 2.69102 2.72219 2.67667 2.05716 1.96313 2.10699 2.21307 1.80867 2.05921 2.09135 2.13262 2.07464 2.07171 2.13684 2.14774 1.84323 2.29221 1.83921 2.19174 2.25223 1.97053 2.09541 2.21725 2.10179 2.21152 1.96988 3.12963 3.14027 -0.00006 -3.14159 3.14158 -0.00004 -0.00009 3.14148 3.14122 0.00010 -0.00030 -3.14142 0.00015 -3.14156 -0.00009 3.14154 3.14157 0.00001 0.00022 3.14131 -3.14134 -0.00026 0.00013 -3.14156 -3.14150 0.00001 -0.00018 3.14154 3.14151 0.00004</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">0.000441 0.000134 0.004940 0.001323</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.872528e-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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 2 3 4 4 4 5 5 5 6 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">10 3 7 10 9 7 13 14 10 15 16 11 8 9 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.2689 1.4263 1.3956 1.4289 1.3488 1.3619 1.0258 1.0172 1.365 1.0163 1.0233 1.1994 1.424 1.4407 1.4162 1.0885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">3 3 7 2 7 7 13 10 10 15 2 2 4 7 7 9 3 3 8 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 2 2 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">7 10 10 9 13 14 14 15 16 16 4 8 8 9 11 11 8 12 12 2 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">112.5383 120.7015 126.7602 103.597 117.9732 119.8236 122.2033 118.8818 118.6299 122.4883 123.0395 105.5793 131.3812 105.3797 125.6341 128.9862 112.9058 120.0379 127.0563 120.3387 126.7732 112.8881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3528</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">7 10 3 3 10 10 3 3 7 7 2 2 13 13 14 14 15 15 16 16 2 2 4 4 7 7 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">3 3 7 7 7 7 10 10 10 10 9 9 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="27">9 9 4 8 4 8 1 5 1 5 8 12 2 8 2 8 1 2 1 2 9 11 9 11 3 12 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="27">0.0023 -179.9995 179.9995 0.0 0.0015 180.0019 180.0094 -0.004 0.0073 -180.0061 -0.0037 -180.001 0.0018 180.0013 180.0003 -0.0002 -0.0064 180.0081 -180.0073 0.0072 -0.0021 -180.0004 -180.0016 0.0001 0.0038 180.0009 180.002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.476811"
                                 y3="-1.378438"
                                 z3="0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.865652"
                                 y3="0.26015"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.490431"
                                 y3="1.604515"
                                 z3="0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.230598"
                                 y3="-1.945117"
                                 z3="-0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.213471"
                                 y3="0.803398"
                                 z3="0.000373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.882771"
                                 y3="-0.334147"
                                 z3="-0.000553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.292603"
                                 y3="-0.584556"
                                 z3="-0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.401223"
                                 y3="0.294233"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.84865"
                                 y3="1.633387"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.247749"
                                 y3="-0.176911"
                                 z3="0.000414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.759868"
                                 y3="-0.047625"
                                 z3="-0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.423929"
                                 y3="2.551073"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.667298"
                                 y3="-2.428968"
                                 z3="0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.077816"
                                 y3="-2.4917"
                                 z3="-0.000409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.18775"
                                 y3="0.534635"
                                 z3="0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.989798"
                                 y3="1.791873"
                                 z3="0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                        </bondArray>
                        <formula concise="C5H5N5O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.08639999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5N5O/c6-1-3-2-9-10(4(3)7)5(8)11/h2H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,10,6,4,5,3,2,1/CRV:1.2,2.3,3.3,4.3,5.3,6.1,9.2,11.1/rA:16O1NN2NNN1C3C3C3C3C2HHHHH/rB:;s2;;;;s2s4;s7;s3s8;s1s2s5;s6s8;s9;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.298000 0.000000 3.583813 1.395746 0.000000 2.766078 2.462715 3.622122 0.000000 2.302841 2.409849 2.838439 4.406353 0.000000 6.444752 4.785469 4.783650 3.991690 7.186839 0.000000 2.880955 1.433556 2.324903 1.361973 3.770805 3.598890 0.000000 4.223384 2.267131 2.301129 2.526866 4.642699 2.559871 1.414676 0.000000 4.486622 2.196500 1.339392 3.631484 4.146047 3.616225 2.286582 1.448679 0.000000 1.223167 1.449557 2.502328 3.044463 1.376090 6.132536 2.572851 3.679263 3.586763 0.000000 5.403135 3.638560 3.646095 3.161911 6.033657 1.158881 2.525013 1.400994 2.545301 5.009286 0.000000 5.536861 3.238906 2.135590 4.651856 4.955789 3.790831 3.333477 2.256954 1.083094 4.574179 2.921980 0.000000 2.092355 2.696424 4.037359 1.019965 4.114752 5.009132 2.079246 3.419737 4.335992 2.751288 4.173279 5.401300 0.000000 3.724879 3.368938 4.386157 1.008232 5.410436 3.538758 2.062464 2.804642 4.131448 4.051868 2.966952 5.054637 1.746241 0.000000 2.566546 3.333418 3.849001 5.066653 1.010670 8.117148 4.618025 5.594141 5.154860 2.066374 6.971974 5.962966 4.601796 6.073293 0.000000 3.211546 2.618811 2.506380 4.933158 1.013466 7.193898 4.052354 4.639396 3.841718 2.103984 6.036755 4.478546 4.817624 5.907155 1.736588 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6496991 0.7403456 0.5786629</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 y3="0.223442"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.563633"
                                 y3="1.61567"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.219829"
                                 y3="-1.939815"
                                 z3="-0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.127547"
                                 y3="0.807851"
                                 z3="0.000369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.892462"
                                 y3="-0.367738"
                                 z3="-0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.268493"
                                 y3="-0.57881"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.369889"
                                 y3="0.323745"
                                 z3="-0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.784977"
                                 y3="1.640339"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.231277"
                                 y3="-0.221714"
                                 z3="0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.737653"
                                 y3="-0.043578"
                                 z3="-0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.312532"
                                 y3="2.592466"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.702783"
                                 y3="-2.388315"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.083669"
                                 y3="-2.47691"
                                 z3="-0.000368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.121063"
                                 y3="0.593793"
                                 z3="0.000364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.772047"
                                 y3="1.767373"
                                 z3="0.000421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                        </bondArray>
                        <formula concise="C5H5N5O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.08639999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5N5O/c6-1-3-2-9-10(4(3)7)5(8)11/h2H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,10,6,4,5,3,2,1/CRV:1.2,2.3,3.3,4.3,5.3,6.1,9.2,11.1/rA:16O1NN2NNN1C3C3C3C3C2HHHHH/rB:;s2;;;;s2s4;s7;s3s8;s1s2s5;s6s8;s9;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.341636 0.000000 3.635680 1.426302 0.000000 2.760618 2.423865 3.640781 0.000000 2.355236 2.328543 2.688164 4.330657 0.000000 6.484580 4.802520 4.877570 3.994955 7.117762 0.000000 2.905121 1.395647 2.346950 1.361875 3.668231 3.630110 0.000000 4.261237 2.245662 2.325419 2.538964 4.523415 2.615631 1.423965 0.000000 4.517723 2.181341 1.348835 3.624485 4.000110 3.699843 2.278459 1.440674 0.000000 1.268876 1.428858 2.481334 2.993291 1.365029 6.125480 2.525148 3.642241 3.544719 0.000000 5.425472 3.621044 3.694806 3.152008 5.926677 1.199444 2.526504 1.416229 2.578472 4.972122 0.000000 5.564836 3.223531 2.115212 4.662142 4.785305 3.926684 3.338713 2.269446 1.088513 4.525284 2.996614 0.000000 2.021114 2.617333 4.006403 1.025848 4.011852 5.019861 2.053701 3.413391 4.294588 2.651501 4.163459 5.373051 0.000000 3.723768 3.335047 4.411668 1.017198 5.340786 3.512538 2.065743 2.815242 4.128069 4.009336 2.942238 5.074539 1.788647 0.000000 2.618581 3.268580 3.701290 5.026182 1.016315 8.071006 4.543479 5.497589 5.016422 2.058238 6.888268 5.789530 4.536255 6.043050 0.000000 3.240884 2.447055 2.213618 4.763880 1.023260 6.998170 3.840502 4.386307 3.559291 2.061286 5.799684 4.167080 4.642370 5.734150 1.788054 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5866485 0.7522728 0.5827826</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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2926 NPrTT= 15471 LenC2= 2766 LenP2D= 10150.</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= 120 RedAO= T EigKep= 1.73D-03 NBF= 120</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120</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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16.</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">-541.608930365448</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.424679375116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.184250990332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.766409579170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.341730204054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.806221961948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039812382778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.827747255200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021525293253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.834073491608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006326236407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.834988191905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000914700297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.835068065329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079873424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.835073306600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005241271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.835074307869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001001269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.835051351473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022956395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.835051384053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.835051426968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.835051454395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.835051457571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.835051457784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.835051457802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.835051457802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-541.835051458</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.397026808322e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.396259077276e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.492338192732e+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=27384612.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       63222 IEndB=       63222 NGot=   939524096 MDV=   913103445</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   913103445 LenY=   913088604</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=   7260 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.84357025e+00 1.44865920e-01 2.09390712e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012564859 -0.060227510 0.000018323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013486329 -0.011174782 0.000016666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014461387 0.025016641 0.000011108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004107335 -0.002236025 0.000003644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012476790 0.004595881 0.000014423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.086822571 -0.021815243 -0.000013562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017319278 0.003604761 0.000004545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010002258 0.009213977 0.000004973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000227211 -0.017416705 -0.000006341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013355884 0.050332004 -0.000064834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074226706 0.014755882 0.000008849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001948251 0.005038443 0.000000137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004101861 0.004334303 -0.000003252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009159229 -0.002173282 -0.000001273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004267087 -0.006562885 0.000003015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007925430 0.004714539 0.000003582</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086822571</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021736933</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846243422395</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846263348650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019926255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846253389638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009959012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265308481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011918843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265710957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000402477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265728710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265735253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265736415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265736470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265736469</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">-541.846265736468</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">-541.846265736</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.394229987776e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.396191034119e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.493105253646e+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=27385262.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       63222 IEndB=       63222 NGot=   939524096 MDV=   913103445</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   913103445 LenY=   913088604</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=   7260 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="120">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120</array>
                     <array dataType="xsd:string" dictRef="x:label" size="120">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="120">-18.772980 -14.104637 -14.050539 -14.048386 -14.046962 -14.016084 -10.070274 -10.027140 -9.960108 -9.954288 -9.951431 -1.017360 -0.969196 -0.885010 -0.864518 -0.836902 -0.791904 -0.740909 -0.648866 -0.598168 -0.561953 -0.546089 -0.519407 -0.506049 -0.466142 -0.456212 -0.453605 -0.412912 -0.389597 -0.384755 -0.325904 -0.321559 -0.308695 -0.304315 -0.276392 -0.261386 -0.257228 -0.255137 -0.207685 -0.076780 -0.048436 -0.029689 0.000984 0.042921 0.050137 0.074123 0.084443 0.087339 0.103370 0.113331 0.128713 0.138129 0.175041 0.192599 0.214526 0.222738 0.240260 0.261275 0.263299 0.270252 0.278251 0.296781 0.317449 0.318386 0.332469 0.355234 0.367452 0.376743 0.393098 0.406405 0.428003 0.436256 0.443175 0.457325 0.469773 0.478594 0.490915 0.495747 0.530467 0.570400 0.573281 0.606868 0.612928 0.632643 0.651423 0.668737 0.722812 0.745393 0.751667 0.808337 0.848296 0.866313 0.884585 0.915236 0.924946 0.955019 0.971006 1.003307 1.066796 1.083392 1.106621 1.128080 1.165581 1.266302 1.327622 1.364024 1.434742 1.480436 1.633365 22.263558 22.363342 22.542678 22.607324 22.678218 31.403459 31.422264 31.466999 31.474669 31.494232 41.509997</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="120">29.117815 22.043960 22.048392 22.045464 22.045803 22.048205 15.959674 15.956965 15.954270 15.948659 15.954203 2.084250 2.311830 1.949979 2.137161 2.210511 2.061019 1.911168 1.748147 1.684204 1.705690 1.606509 1.553784 1.495377 1.768820 1.698390 1.262938 1.624568 2.221581 1.380690 1.451106 1.430874 1.673085 1.884080 1.914250 2.017606 2.425453 1.674074 1.700946 2.033994 1.784497 1.839714 2.389705 1.830032 1.567423 2.085925 1.871612 1.977721 1.386159 1.513298 1.558538 1.986205 2.158909 1.831066 1.573736 1.192775 1.514798 1.136629 1.507382 1.255101 2.286387 1.526123 1.699330 1.373439 2.119568 1.407572 2.303429 1.873726 1.562479 2.433678 2.187013 1.825683 2.537313 3.248213 3.021933 2.007907 1.874338 2.837825 1.921741 2.194526 2.013004 2.053376 2.027859 2.089707 2.619407 2.065546 2.365196 2.672320 2.604336 2.785864 2.919685 4.049342 3.042568 3.109910 2.964172 3.063294 2.929608 2.868843 3.230964 2.931533 2.669642 3.040465 2.599835 3.539775 3.483731 3.946418 3.877061 3.790188 5.109132 57.413463 57.397892 57.403348 57.407618 57.390193 80.086231 80.074475 80.066198 80.061634 80.060065 105.846020</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.394229987776D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT478.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  9 13:05:18 2018</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N N N N N C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.270998 -0.274190 -0.050580 -0.624081 -0.620382 -0.015346 0.318601 0.093804 -0.369169 0.311469 -0.221078 0.285691 0.383050 0.341800 0.349953 0.361457</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="34">-14.01608 -10.07027 -10.02714 -9.96011 -9.95429 -9.95143 -1.01736 -0.96920 -0.88501 -0.86452 -0.83690 -0.79190 -0.74091 -0.64887 -0.59817 -0.56195 -0.54609 -0.51941 -0.50605 -0.46614 -0.45621 -0.45361 -0.41291 -0.38960 -0.38476 -0.32590 -0.32156 -0.30869 -0.30432 -0.27639 -0.26139 -0.25723 -0.25514 -0.20769</array>
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-541.8462657</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.632E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.455E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.3098392,6.6637282,-0.3538891,4.2164845,0.0008267,0.0006693</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H5N5O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6704843 0.3132215 0.0001059</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.4991237"
                        y3="-1.46199882"
                        z3="0.00008672">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000282078 0.000288402 0.000014045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000357416 -0.000014451 0.000006253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000218785 0.000110314 0.000009420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006154 0.000200351 0.000001638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000264912 0.000082681 0.000008375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000050090 -0.000014244 -0.000019646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000145713 -0.000136575 -0.000003702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021496 0.000269569 -0.000009595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000116065 -0.000072916 -0.000009643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000133592 -0.000468701 -0.000032270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000223945 -0.000139656 0.000037152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000069242 0.000020434 -0.000000859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000046542 0.000000822 -0.000002711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000095795 -0.000066918 0.000000299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000199233 0.000037866 0.000001271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000178301 -0.000096978 -0.000000027</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.87353263"
                        y3="0.22344236"
                        z3="0.0001181"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.56363271"
                        y3="1.61567029"
                        z3="0.00013841"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.21982861"
                        y3="-1.93981452"
                        z3="-0.00018931"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.12754662"
                        y3="0.80785126"
                        z3="0.00036947"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.89246232"
                        y3="-0.3677382"
                        z3="-0.00022015"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.26849338"
                        y3="-0.57880953"
                        z3="-0.00011714"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.36988863"
                        y3="0.32374515"
                        z3="-0.00025528"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.78497702"
                        y3="1.64033907"
                        z3="-0.00003611"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.23127736"
                        y3="-0.22171426"
                        z3="0.00028596"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.73765299"
                        y3="-0.04357761"
                        z3="-0.00051366"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.3125317"
                        y3="2.59246603"
                        z3="-0.00004715"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.70278273"
                        y3="-2.38831512"
                        z3="-0.00003559"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.08366923"
                        y3="-2.47690957"
                        z3="-0.00036846"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.12106348"
                        y3="0.59379263"
                        z3="0.00036448"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.77204665"
                        y3="1.76737283"
                        z3="0.0004207"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.08639999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H5N5O/c6-1-3-2-9-10(4(3)7)5(8)11/h2H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,10,6,4,5,3,2,1/CRV:1.2,2.3,3.3,4.3,5.3,6.1,9.2,11.1/rA:16O1NN2NNN1C3C3C3C3C2HHHHH/rB:;s2;;;;s2s4;s7;s3s8;s1s2s5;s6s8;s9;s4;s4;s5;s5;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289041</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H5N5O)]</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="2.49912"
                        y3="-1.4620"
                        z3="0.00009"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.87353"
                        y3="0.22344"
                        z3="0.00012"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.56363"
                        y3="1.61567"
                        z3="0.00014"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.21983"
                        y3="-1.93982"
                        z3="-0.00019"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.12755"
                        y3="0.80785"
                        z3="0.00037"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.89246"
                        y3="-0.36774"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.26849"
                        y3="-0.57881"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.36989"
                        y3="0.32375"
                        z3="-0.00026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.78498"
                        y3="1.64034"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.23128"
                        y3="-0.22171"
                        z3="0.00029"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.73765"
                        y3="-0.04358"
                        z3="-0.00051"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.31253"
                        y3="2.59247"
                        z3="-0.00005"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.70278"
                        y3="-2.38831"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.08367"
                        y3="-2.47691"
                        z3="-0.00037"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.12106"
                        y3="0.59379"
                        z3="0.00036"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.77205"
                        y3="1.76737"
                        z3="0.00042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
               </bondArray>
               <formula concise="C5H5N5O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.08639999999997</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/C5H5N5O/c6-1-3-2-9-10(4(3)7)5(8)11/h2H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,10,6,4,5,3,2,1/CRV:1.2,2.3,3.3,4.3,5.3,6.1,9.2,11.1/rA:16O1NN2NNN1C3C3C3C3C2HHHHH/rB:;s2;;;;s2s4;s7;s3s8;s1s2s5;s6s8;s9;s4;s4;s5;s5;/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-9294.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=000289041-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000289041</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">0 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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">0.000478 0.000145 0.009182 0.002141</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">-2.001187e-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">565.6112283815</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">120</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">120</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.499124"
                                 y3="-1.461999"
                                 z3="0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.873533"
                                 y3="0.223442"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.563633"
                                 y3="1.61567"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.219829"
                                 y3="-1.939815"
                                 z3="-0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.127547"
                                 y3="0.807851"
                                 z3="0.000369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.892462"
                                 y3="-0.367738"
                                 z3="-0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.268493"
                                 y3="-0.57881"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.369889"
                                 y3="0.323745"
                                 z3="-0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.784977"
                                 y3="1.640339"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.231277"
                                 y3="-0.221714"
                                 z3="0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.737653"
                                 y3="-0.043578"
                                 z3="-0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.312532"
                                 y3="2.592466"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.702783"
                                 y3="-2.388315"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.083669"
                                 y3="-2.47691"
                                 z3="-0.000368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.121063"
                                 y3="0.593793"
                                 z3="0.000364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.772047"
                                 y3="1.767373"
                                 z3="0.000421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                        </bondArray>
                        <formula concise="C5H5N5O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.08639999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5N5O/c6-1-3-2-9-10(4(3)7)5(8)11/h2H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,10,6,4,5,3,2,1/CRV:1.2,2.3,3.3,4.3,5.3,6.1,9.2,11.1/rA:16O1NN2NNN1C3C3C3C3C2HHHHH/rB:;s2;;;;s2s4;s7;s3s8;s1s2s5;s6s8;s9;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.341636 0.000000 3.635680 1.426302 0.000000 2.760618 2.423865 3.640781 0.000000 2.355236 2.328543 2.688164 4.330658 0.000000 6.484580 4.802520 4.877570 3.994954 7.117762 0.000000 2.905121 1.395647 2.346950 1.361875 3.668231 3.630111 0.000000 4.261237 2.245663 2.325420 2.538965 4.523416 2.615631 1.423966 0.000000 4.517723 2.181342 1.348836 3.624485 4.000110 3.699843 2.278460 1.440674 0.000000 1.268877 1.428857 2.481334 2.993291 1.365029 6.125480 2.525147 3.642241 3.544719 0.000000 5.425472 3.621045 3.694806 3.152008 5.926677 1.199443 2.526504 1.416229 2.578472 4.972122 0.000000 5.564837 3.223531 2.115213 4.662142 4.785306 3.926684 3.338714 2.269446 1.088513 4.525284 2.996614 0.000000 2.021114 2.617333 4.006402 1.025849 4.011852 5.019861 2.053700 3.413391 4.294588 2.651500 4.163459 5.373051 0.000000 3.723768 3.335047 4.411668 1.017197 5.340786 3.512538 2.065743 2.815242 4.128069 4.009336 2.942239 5.074540 1.788648 0.000000 2.618581 3.268579 3.701289 5.026183 1.016314 8.071005 4.543479 5.497589 5.016422 2.058238 6.888267 5.789529 4.536255 6.043050 0.000000 3.240884 2.447055 2.213618 4.763881 1.023261 6.998170 3.840502 4.386308 3.559292 2.061286 5.799684 4.167081 4.642370 5.734151 1.788053 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H5N5O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.344155"
                                 y3="1.457092"
                                 z3="0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.738229"
                                 y3="-0.247096"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.444503"
                                 y3="-1.642826"
                                 z3="0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.380159"
                                 y3="1.903329"
                                 z3="-0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.998872"
                                 y3="-0.805314"
                                 z3="0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.034305"
                                 y3="0.288747"
                                 z3="-0.000204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.413028"
                                 y3="0.541851"
                                 z3="-0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.503879"
                                 y3="-0.373422"
                                 z3="-0.000239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.90373"
                                 y3="-1.683141"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.090716"
                                 y3="0.213783"
                                 z3="0.000302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.875812"
                                 y3="-0.021993"
                                 z3="-0.000498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.420203"
                                 y3="-2.641324"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.537188"
                                 y3="2.362504"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.250172"
                                 y3="2.430366"
                                 z3="-0.000352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.989837"
                                 y3="-0.579743"
                                 z3="0.00038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.654528"
                                 y3="-1.768896"
                                 z3="0.000437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                        </bondArray>
                        <formula concise="C5H5N5O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.08639999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5N5O/c6-1-3-2-9-10(4(3)7)5(8)11/h2H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,10,6,4,5,3,2,1/CRV:1.2,2.3,3.3,4.3,5.3,6.1,9.2,11.1/rA:16O1NN2NNN1C3C3C3C3C2HHHHH/rB:;s2;;;;s2s4;s7;s3s8;s1s2s5;s6s8;s9;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5866483 0.7522728 0.5827826</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= 2926 NPrTT= 15471 LenC2= 2766 LenP2D= 10150.</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= 120 RedAO= T EigKep= 1.73D-03 NBF= 120</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120</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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16.</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">-541.629464429467</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.403813704143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.225650725324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.761146759740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.357333055597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.813525958035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052379198295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.837412786383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023886828348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.844795084528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007382298145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846179040184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001383955656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846302972736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123932552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846309390747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006418012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846310747766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001357019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265841059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044906708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265832908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265925787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265942453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265950271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265950784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265950849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265950862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.846265950869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-541.846265951</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.394229998804e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.396191012495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.493105182821e+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=27385458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       63418 IEndB=       63418 NGot=   939524096 MDV=   913103249</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   913103249 LenY=   913088408</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=   7260 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=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 939523812 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=27375465.</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= 7260 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 6.19D-15 1.96D-09 XBig12= 3.00D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 6.19D-15 1.96D-09 XBig12= 2.07D+02 3.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 6.19D-15 1.96D-09 XBig12= 1.16D+00 2.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 6.19D-15 1.96D-09 XBig12= 7.94D-04 3.66D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 6.19D-15 1.96D-09 XBig12= 2.08D-07 9.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 6.19D-15 1.96D-09 XBig12= 1.93D-11 5.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.19D-15 1.96D-09 XBig12= 2.24D-15 5.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 248 with 51 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 90.56 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">138.831 5.024 95.365 -0.007 -0.004 37.492</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">273.379 19.963 212.752 -0.006 -0.010 53.547</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">PT409.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  9 13:07:09 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-18.77298 -14.10464 -14.05054 -14.04839 -14.04696 -14.01608 -10.07027 -10.02714 -9.96011 -9.95429 -9.95143 -1.01736 -0.96919 -0.88501 -0.86452 -0.83690 -0.79190 -0.74091 -0.64887 -0.59817 -0.56195 -0.54609 -0.51941 -0.50605 -0.46614 -0.45621 -0.45361 -0.41291 -0.38960 -0.38475 -0.32590 -0.32156 -0.30870 -0.30432 -0.27639 -0.26138 -0.25723 -0.25514 -0.20769</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.07678 -0.04844 -0.02969 0.00098 0.04292 0.05014 0.07412 0.08444 0.08734 0.10337 0.11333 0.12871 0.13813 0.17504 0.19260 0.21453 0.22274 0.24027 0.26128 0.26330 0.27026 0.27825 0.29678 0.31745 0.31839 0.33247 0.35523 0.36745 0.37674 0.39309 0.40641 0.42800 0.43626 0.44317 0.45733 0.46977 0.47859 0.49092 0.49575 0.53047 0.57040 0.57328 0.60687 0.61293 0.63264 0.65142 0.66873 0.72282 0.74539 0.75167 0.80834 0.84830 0.86631 0.88459 0.91524 0.92495 0.95502 0.97100 1.00331 1.06680 1.08339 1.10662 1.12808 1.16558 1.26631 1.32763 1.36403 1.43474 1.48044 1.63337 22.26356 22.36334 22.54268 22.60732 22.67822 31.40346 31.42226 31.46700 31.47467 31.49423 41.51000</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N N N N N C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">-0.307911 -0.270678 -0.061943 -0.629412 -0.619373 -0.039931 0.337287 0.111624 -0.359338 0.316794 -0.217367 0.283980 0.387062 0.346674 0.351452 0.371080</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O N N N N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.307911 -0.270678 -0.061943 0.104324 0.103159 -0.039931 0.337287 0.111624 -0.075358 0.316794 -0.217367</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.67398948e+00 -2.93820237e-01 1.06019994e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.38830578e+02 5.02446259e+00 9.53651070e+01 -7.42509812e-03 -3.63379553e-03 3.74920021e+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">-9.7330 -9.0756 -7.1393 -0.0007 -0.0005 0.0001 78.9346 115.0075 116.0285</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="42">78.9333 115.0054 116.0263 206.4806 235.5363 285.7102 347.6958 383.5048 471.6613 475.6123 512.6013 548.1773 549.4138 583.6479 613.0738 666.7629 678.1027 706.1691 720.7127 728.6253 735.5855 867.5599 917.0129 1059.6795 1104.0114 1136.6129 1204.7104 1222.2994 1326.9974 1384.2188 1415.3595 1510.7803 1541.7095 1572.3871 1630.7902 1688.1182 2174.1261 3229.9718 3443.6526 3494.5450 3651.9821 3685.3969</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="42">7.2771 7.1356 9.0572 7.8957 4.4291 5.3552 3.4770 7.2903 1.2352 6.7822 5.4655 7.5326 1.2215 4.3224 4.7266 1.1347 1.3078 3.5911 5.7893 7.4691 5.6916 1.3668 3.1714 2.2678 5.6180 2.0247 1.5078 5.7335 5.8918 5.6791 4.5359 2.3673 2.3267 1.2827 3.3435 6.1807 12.5781 1.0985 1.0526 1.0490 1.0986 1.1012</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="42">0.0267 0.0556 0.0718 0.1983 0.1448 0.2576 0.2477 0.6317 0.1619 0.9039 0.8461 1.3336 0.2172 0.8675 1.0467 0.2972 0.3543 1.0551 1.7717 2.3363 1.8145 0.6061 1.5713 1.5004 4.0344 1.5411 1.2893 5.0469 6.1128 6.4112 5.3536 3.1835 3.2583 1.8685 5.2390 10.3776 35.0295 6.7520 7.3543 7.5476 8.6327 8.8126</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="42">0.0086 9.3912 3.5968 11.7847 24.7134 6.1355 4.4718 0.4329 89.3797 2.5802 30.5373 4.2500 137.9322 5.6179 11.6531 52.0673 183.4985 47.3951 52.2031 105.3607 6.4624 17.9589 29.9213 2.5157 3.0968 12.4192 6.0139 5.6844 26.0368 73.7433 395.1835 81.6575 38.5667 451.9375 205.8028 358.2348 116.1774 0.5867 153.6426 72.6486 84.0670 105.8296</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="16">8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2016">0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 -0.19 0.00 0.00 -0.21 0.00 0.00 0.36 0.00 0.00 0.39 0.00 0.00 -0.19 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 0.07 0.00 0.00 0.11 0.00 0.00 -0.15 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 0.55 0.00 0.00 0.34 0.00 0.00 0.44 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.33 0.00 0.00 -0.32 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 0.19 0.00 0.00 -0.11 0.00 0.00 -0.46 0.00 0.00 -0.24 0.00 0.00 -0.49 0.19 0.07 0.00 0.00 -0.09 0.00 -0.07 -0.11 0.00 0.17 -0.16 0.00 -0.07 0.15 0.00 -0.21 0.56 0.00 0.04 -0.16 0.00 -0.01 -0.21 0.00 -0.06 -0.18 0.00 0.05 0.04 0.00 -0.07 0.02 0.00 -0.12 -0.21 0.00 0.23 -0.06 0.00 0.24 -0.27 0.00 -0.04 0.27 0.00 -0.20 0.11 0.00 0.00 0.00 -0.13 0.00 0.00 0.39 0.00 0.00 0.25 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.28 0.00 0.00 -0.01 0.00 0.00 -0.38 0.00 0.00 -0.24 0.00 0.00 0.07 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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000049107 -0.000014671 -0.000019685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000137273 -0.000147919 -0.000003693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000015678 0.000268395 -0.000009646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000111492 -0.000058112 -0.000009668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000131091 -0.000477904 -0.000032314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000225128 -0.000143345 0.000037246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000068378 0.000019573 -0.000000864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000047454 -0.000002356 -0.000002686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000097047 -0.000066995 0.000000295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000201027 0.000036618 0.000001274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000178392 -0.000095647 -0.000000061</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.873533"
                        y3="0.223442"
                        z3="0.000118"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.563633"
                        y3="1.61567"
                        z3="0.000138"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.219829"
                        y3="-1.939815"
                        z3="-0.000189"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.127547"
                        y3="0.807851"
                        z3="0.000369"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.892462"
                        y3="-0.367738"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.268493"
                        y3="-0.57881"
                        z3="-0.000117"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.369889"
                        y3="0.323745"
                        z3="-0.000255"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.784977"
                        y3="1.640339"
                        z3="-0.000036"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.231277"
                        y3="-0.221714"
                        z3="0.000286"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.737653"
                        y3="-0.043578"
                        z3="-0.000514"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.312532"
                        y3="2.592466"
                        z3="-0.000047"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.702783"
                        y3="-2.388315"
                        z3="-0.000036"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.083669"
                        y3="-2.47691"
                        z3="-0.000368"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.121063"
                        y3="0.593793"
                        z3="0.000364"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.772047"
                        y3="1.767373"
                        z3="0.000421"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.08639999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H5N5O/c6-1-3-2-9-10(4(3)7)5(8)11/h2H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,10,6,4,5,3,2,1/CRV:1.2,2.3,3.3,4.3,5.3,6.1,9.2,11.1/rA:16O1NN2NNN1C3C3C3C3C2HHHHH/rB:;s2;;;;s2s4;s7;s3s8;s1s2s5;s6s8;s9;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
