<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240109</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.25467"
                        y3="1.08272"
                        z3="-0.07476"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.26421"
                        y3="-0.96226"
                        z3="0.03104"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.06517"
                        y3="1.07183"
                        z3="0.10719"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.39342"
                        y3="0.98908"
                        z3="0.1865"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.18558"
                        y3="-1.11486"
                        z3="-0.36291"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.05725"
                        y3="-1.78502"
                        z3="0.25808"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.16799"
                        y3="0.36247"
                        z3="-0.02913"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.22199"
                        y3="0.45575"
                        z3="0.02134"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.17707"
                        y3="-1.23642"
                        z3="-1.46813"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.1002"
                        y3="-1.62492"
                        z3="-0.00424"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.20638"
                        y3="-2.79337"
                        z3="-0.18692"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.1041"
                        y3="-1.92627"
                        z3="1.35382"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.16293"
                        y3="-1.43348"
                        z3="0.0012"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.39257"
                        y3="1.9963"
                        z3="0.31658"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.22412"
                        y3="0.61374"
                        z3="-0.23806"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <formula concise="C4H7N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">106.06230000000001</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/C4H7N3O/c5-3-1-2-6-4(8)7-3/h6H,1-2,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,4,2,3,1/CRV:3.3,4.3,7.2,8.1/rA:15O1NN2NCCC3C3HHHHHHH/rB:;;;;s2s5;s3s4s5;s1s2s3;s5;s5;s6;s6;s2;s4;s4;/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-26595.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=000240109.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">000240109</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">16 14 14 14 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">0 2 2 2 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 2 2 3 3 4 4 4 5 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">8 6 8 13 7 8 7 14 15 6 7 9 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.2119 1.4783 1.4187 1.0152 1.3183 1.4296 1.3931 1.0156 1.0056 1.5425 1.5147 1.1119 1.107 1.1122 1.1165</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="25">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">6 6 8 7 7 7 14 6 6 6 7 7 9 2 2 2 5 5 11 3 3 4 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">8 13 13 8 14 15 15 7 9 10 9 10 10 5 11 12 11 12 12 4 5 5 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">122.2127 117.9674 119.3468 121.0034 117.7208 119.5656 115.1476 109.0065 110.273 109.5783 109.0006 112.8057 106.1419 110.745 109.4921 109.8238 109.9282 109.4881 107.2973 118.5424 123.8703 117.5541 119.4904 123.2998 117.2028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">8 8 8 13 13 13 6 6 13 13 8 8 7 7 14 14 15 15 7 7 7 9 9 9 10 10 10 6 6 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">6 6 6 6 6 6 8 8 8 8 7 7 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">5 11 12 5 11 12 1 3 1 3 4 5 1 2 3 5 3 5 2 11 12 2 11 12 2 11 12 3 4 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">-34.7879 -156.1672 86.26 153.1613 31.782 -85.7908 -174.7961 6.1344 -2.8513 178.0792 -174.1238 3.7268 -167.784 11.247 -8.115 173.8979 -156.3275 25.6855 44.2029 165.3247 -77.0434 -75.4224 45.6994 163.3313 168.0944 -70.7838 46.8481 -32.327 145.5433 88.0842 -94.0456 -154.2857 23.5845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">83</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">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 1953 NPrTT= 10059 LenC2= 1909 LenP2D= 7268.</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= 94 RedAO= T EigKep= 3.54D-03 NBF= 94</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</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 83</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="39">0.00510 0.00655 0.00981 0.01138 0.01660 0.01803 0.02083 0.04051 0.04317 0.05553 0.05859 0.06363 0.08585 0.08803 0.09083 0.11634 0.15220 0.15985 0.16060 0.20430 0.21719 0.24524 0.25001 0.26539 0.27792 0.29430 0.31959 0.32353 0.32516 0.32907 0.34185 0.39403 0.40836 0.45094 0.45337 0.47139 0.49718 0.60485 0.80961</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.41815103D-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">0.00158126 0.00000396 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001058 0.00001010 0.00001010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="73">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="73">2.38641 2.77756 2.65550 1.92812 2.49949 2.69651 2.60105 1.92747 1.92003 2.91946 2.88787 2.09150 2.08757 2.08682 2.10088 2.15007 2.09929 2.01997 2.08627 2.05814 2.13045 2.09446 1.88102 1.91732 1.92849 1.90247 1.94683 1.88766 1.89388 1.91039 1.94446 1.92457 1.91040 1.88034 2.07125 2.16360 2.04818 2.11012 2.13150 2.04155 -0.67716 -2.77822 1.42719 2.65026 0.54920 -1.52857 -3.04088 0.09528 -0.07735 3.05881 3.12275 0.00048 -2.86641 0.28069 -0.02795 3.09560 3.13111 -0.02853 0.84256 2.93479 -1.28277 -1.22812 0.86411 2.92973 2.97375 -1.21721 0.84842 -0.58550 2.57518 1.49466 -1.62785 -2.70532 0.45536</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="73">0.00037 -0.00007 0.00005 0.00010 -0.00017 0.00025 0.00017 0.00018 0.00029 -0.00004 0.00003 -0.00002 0.00003 -0.00005 -0.00003 0.00005 0.00001 -0.00007 -0.00001 -0.00009 0.00006 0.00003 0.00004 0.00007 -0.00003 -0.00008 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00003 -0.00004 0.00020 -0.00012 -0.00008 0.00000 -0.00003 -0.00003 0.00004 0.00000 0.00001 0.00007 0.00002 0.00004 -0.00001 0.00010 -0.00008 -0.00002 0.00003 -0.00009 0.00008 -0.00014 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00007 -0.00011 0.00013 -0.00004 0.00009 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="73">-0.00031 0.00015 -0.00001 -0.00014 0.00005 -0.00020 -0.00007 -0.00019 -0.00030 0.00003 -0.00013 0.00005 -0.00002 0.00010 0.00010 -0.00014 -0.00019 0.00042 -0.00006 0.00032 -0.00005 -0.00016 0.00012 -0.00002 -0.00023 -0.00022 0.00034 0.00001 0.00016 0.00010 -0.00016 -0.00020 0.00013 -0.00003 -0.00003 0.00012 -0.00005 -0.00023 0.00002 0.00021 0.00034 0.00043 0.00051 -0.00031 -0.00023 -0.00015 -0.00038 -0.00010 0.00019 0.00048 0.00408 -0.00026 0.00031 0.00003 -0.00227 0.00177 -0.00014 0.00390 -0.00047 -0.00037 -0.00045 -0.00026 -0.00016 -0.00024 -0.00012 -0.00002 -0.00010 0.00051 -0.00377 0.00043 -0.00385 0.00051 -0.00377</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="73">0.00040 -0.00026 0.00011 0.00027 -0.00015 0.00053 0.00032 0.00041 0.00064 -0.00008 0.00026 -0.00007 0.00012 -0.00017 -0.00014 0.00009 0.00020 -0.00071 0.00026 -0.00054 0.00032 0.00033 0.00053 0.00052 0.00001 -0.00014 -0.00064 -0.00026 0.00011 -0.00018 0.00018 0.00041 -0.00043 -0.00007 -0.00007 0.00023 -0.00013 0.00070 -0.00022 -0.00049 -0.00165 -0.00211 -0.00201 0.00123 0.00077 0.00087 0.00365 0.00209 0.00098 -0.00058 -0.00185 -0.00406 -0.00079 0.00078 -0.00080 0.00127 -0.00774 -0.00567 -0.00119 -0.00110 -0.00120 -0.00162 -0.00153 -0.00164 -0.00163 -0.00154 -0.00164 0.00415 0.00196 0.00500 0.00281 0.00418 0.00200</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="73">0.00008 -0.00011 0.00011 0.00013 -0.00010 0.00032 0.00025 0.00022 0.00034 -0.00005 0.00012 -0.00002 0.00010 -0.00007 -0.00004 -0.00004 0.00001 -0.00029 0.00019 -0.00028 0.00022 0.00012 0.00064 0.00051 -0.00022 -0.00037 -0.00030 -0.00025 0.00026 -0.00008 0.00001 0.00021 -0.00030 -0.00011 -0.00009 0.00035 -0.00017 0.00047 -0.00020 -0.00028 -0.00131 -0.00168 -0.00150 0.00091 0.00054 0.00072 0.00327 0.00200 0.00117 -0.00010 0.00223 -0.00432 -0.00048 0.00080 -0.00307 0.00304 -0.00788 -0.00176 -0.00166 -0.00147 -0.00165 -0.00188 -0.00169 -0.00188 -0.00175 -0.00156 -0.00174 0.00466 -0.00181 0.00543 -0.00104 0.00469 -0.00177</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="73">2.38649 2.77745 2.65561 1.92825 2.49939 2.69683 2.60130 1.92769 1.92037 2.91941 2.88799 2.09147 2.08767 2.08675 2.10084 2.15002 2.09930 2.01967 2.08646 2.05787 2.13067 2.09458 1.88167 1.91783 1.92827 1.90211 1.94653 1.88741 1.89414 1.91031 1.94447 1.92479 1.91010 1.88023 2.07116 2.16395 2.04801 2.11060 2.13130 2.04127 -0.67847 -2.77990 1.42569 2.65117 0.54974 -1.52785 -3.03761 0.09728 -0.07618 3.05871 3.12498 -0.00384 -2.86689 0.28149 -0.03102 3.09864 3.12323 -0.03029 0.84090 2.93332 -1.28443 -1.23000 0.86242 2.92786 2.97201 -1.21876 0.84668 -0.58084 2.57337 1.50009 -1.62888 -2.70063 0.45359</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">0.000368 0.000091 0.006830 0.001581</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">-3.055474e-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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 2 2 3 3 4 4 4 5 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">8 6 8 13 7 8 7 14 15 6 7 9 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.2628 1.4698 1.4052 1.0203 1.3227 1.4269 1.3764 1.02 1.016 1.5449 1.5282 1.1068 1.1047 1.1043 1.1117</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0003|-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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">6 6 8 7 7 7 14 6 6 6 7 7 9 2 2 2 5 5 11 3 3 4 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">8 13 13 8 14 15 15 7 9 10 9 10 10 5 11 12 11 12 12 4 5 5 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">123.1898 120.2805 115.7357 119.5342 117.923 122.066 120.0035 107.7748 109.8544 110.4943 109.0036 111.545 108.1549 108.5111 109.4574 111.4094 110.2698 109.458 107.7356 118.674 123.9652 117.352 120.901 122.1258 116.9724</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">8 8 8 13 13 13 6 6 13 13 8 8 7 7 14 14 15 15 7 7 7 9 9 9 10 10 10 6 6 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">6 6 6 6 6 6 8 8 8 8 7 7 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">5 11 12 5 11 12 1 3 1 3 4 5 1 2 3 5 3 5 2 11 12 2 11 12 2 11 12 3 4 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">-38.7986 -159.18 81.7722 151.8486 31.4671 -87.5807 -174.2297 5.4591 -4.4318 175.257 178.9203 0.0276 -164.233 16.0823 -1.6013 177.3647 179.3995 -1.6345 48.2751 168.1508 -73.4976 -70.366 49.5097 167.8613 170.3835 -69.7408 48.6108 -33.5469 147.5469 85.6375 -93.2687 -155.0037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</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="-2.254674"
                                 y3="1.082722"
                                 z3="-0.074755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.264213"
                                 y3="-0.962259"
                                 z3="0.031039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.065171"
                                 y3="1.071833"
                                 z3="0.107189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.393422"
                                 y3="0.989076"
                                 z3="0.186497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.185578"
                                 y3="-1.114859"
                                 z3="-0.362912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.05725"
                                 y3="-1.785018"
                                 z3="0.258076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.167987"
                                 y3="0.362471"
                                 z3="-0.02913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.221989"
                                 y3="0.455745"
                                 z3="0.021338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.17707"
                                 y3="-1.236417"
                                 z3="-1.468126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.100205"
                                 y3="-1.624915"
                                 z3="-0.004236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.206375"
                                 y3="-2.79337"
                                 z3="-0.186919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.104104"
                                 y3="-1.926269"
                                 z3="1.35382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.162929"
                                 y3="-1.433478"
                                 z3="0.001201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.39257"
                                 y3="1.996301"
                                 z3="0.316576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.224122"
                                 y3="0.613736"
                                 z3="-0.238057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C4H7N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.06230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7N3O/c5-3-1-2-6-4(8)7-3/h6H,1-2,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,4,2,3,1/CRV:3.3,4.3,7.2,8.1/rA:15O1NN2NCCC3C3HHHHHHH/rB:;;;;s2s5;s3s4s5;s1s2s3;s5;s5;s6;s6;s2;s4;s4;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.274676 0.000000 2.326994 2.431171 0.000000 4.656374 4.148514 2.331071 0.000000 4.092399 2.485953 2.501585 2.487424 0.000000 3.628137 1.478255 2.863451 3.702231 1.542518 0.000000 3.497921 2.770221 1.318325 1.393133 1.514670 2.489056 0.000000 1.211929 1.418666 1.429586 3.658267 2.900142 2.536470 2.392328 0.000000 4.369983 2.877937 3.007649 3.028219 1.111911 2.191867 2.151101 3.292021 0.000000 5.128474 3.429237 3.380271 2.637291 1.106954 2.179232 2.195303 3.920048 1.773720 0.000000 4.385453 2.125910 3.885876 4.604919 2.187671 1.112220 3.445737 3.410512 2.445304 2.592098 0.000000 4.081505 2.133391 3.247187 3.886239 2.185210 1.116531 2.877973 3.034472 3.096858 2.433012 1.795031 0.000000 2.519017 1.015199 3.354437 5.163665 3.383282 2.150221 3.784357 2.110672 3.654223 4.267434 2.390146 2.685491 0.000000 4.752330 4.712395 2.513020 1.015590 3.405562 4.505931 2.070873 3.940243 3.887553 3.647136 5.472565 4.658273 5.710991 0.000000 5.501256 4.764591 3.210610 1.005579 2.675685 4.094822 2.081940 4.456473 3.021019 2.515834 4.835214 4.326686 5.767898 1.706043 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.4079388 1.8764076 1.2539465</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="25">-9.99946 -9.95337 -9.93287 -0.96479 -0.89127 -0.84041 -0.79575 -0.71456 -0.60820 -0.58978 -0.50551 -0.49957 -0.47376 -0.45235 -0.43412 -0.39362 -0.37794 -0.36230 -0.34637 -0.33702 -0.30592 -0.21829 -0.21324 -0.20317 -0.19710</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="94">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="94">1.13243 0.85927 0.97256 0.82161 1.12997 1.25325 1.03316 0.25574 0.37907 0.36692 1.15915 0.83128 0.82144 0.69171 0.95654 0.94413 1.21045 0.16494 0.11767 0.49351 1.15967 0.83043 0.87852 0.72327 0.90134 1.12685 0.92874 -0.10421 0.31673 0.31686 1.15917 0.83121 0.83099 0.74290 0.96798 1.00989 1.15281 0.16464 0.23454 0.49306 1.17421 0.81427 0.72560 0.62876 0.90626 0.86442 0.92506 0.14364 0.09760 0.20680 1.17433 0.81436 0.73086 0.62402 0.79903 0.88729 0.93778 0.05225 0.13851 0.20765 1.17452 0.81424 0.78174 0.27881 0.86377 0.89333 0.75071 -0.05770 0.14608 0.17152 1.17447 0.81441 0.79317 0.19385 0.88884 0.84798 0.77570 0.11812 0.17867 0.16680 0.50570 0.24545 0.50882 0.26265 0.51208 0.26789 0.51112 0.26376 0.49444 0.18339 0.49037 0.17830 0.50257 0.19149</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.6781 -4.5505 -0.7166</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.3117</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-42.7478 -45.4282 -47.8571</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1493 -2.8303 -0.0279</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5966 -0.0838 -2.5128 10.1493 -2.8303 -0.0279</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">38.3518 -2.7335 -3.4417 9.1261 -5.3007 -6.0405 -4.6040 1.2918 0.1271 -0.1295</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-604.2613 -395.1847 -68.8826 71.6075 -20.8799 35.6665 2.5720 -2.4593 -3.2818 -158.6875 -132.1075 -82.5481 -0.0232 3.6671 -5.9165</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.286572"
                                 y3="1.092461"
                                 z3="-0.104831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.230239"
                                 y3="-0.971749"
                                 z3="0.018931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.053751"
                                 y3="1.068214"
                                 z3="0.159169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.373642"
                                 y3="1.002209"
                                 z3="0.089711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.17558"
                                 y3="-1.114785"
                                 z3="-0.406009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.035423"
                                 y3="-1.78776"
                                 z3="0.277607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.158743"
                                 y3="0.366752"
                                 z3="-0.031656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.216061"
                                 y3="0.433407"
                                 z3="0.015191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.087439"
                                 y3="-1.209798"
                                 z3="-1.505167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.116404"
                                 y3="-1.601698"
                                 z3="-0.092771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.188472"
                                 y3="-2.803186"
                                 z3="-0.128548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.16141"
                                 y3="-1.885045"
                                 z3="1.36745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.153297"
                                 y3="-1.405576"
                                 z3="-0.009334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.371723"
                                 y3="2.000499"
                                 z3="0.2989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.25417"
                                 y3="0.511354"
                                 z3="-0.037041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C4H7N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.06230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7N3O/c5-3-1-2-6-4(8)7-3/h6H,1-2,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,4,2,3,1/CRV:3.3,4.3,7.2,8.1/rA:15O1NN2NCCC3C3HHHHHHH/rB:;;;;s2s5;s3s4s5;s1s2s3;s5;s5;s6;s6;s2;s4;s4;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.322094 0.000000 2.355291 2.414486 0.000000 4.665146 4.109681 2.321869 0.000000 4.116933 2.447242 2.518613 2.482490 0.000000 3.675542 1.469821 2.859820 3.690912 1.544912 0.000000 3.521676 2.738864 1.322675 1.376414 1.528194 2.482659 0.000000 1.262835 1.405232 1.426931 3.635252 2.879974 2.529101 2.376201 0.000000 4.318019 2.784092 3.004640 3.015117 1.106772 2.184752 2.159127 3.212121 0.000000 5.161864 3.407247 3.383259 2.622938 1.104696 2.191383 2.189896 3.906229 1.790870 0.000000 4.424777 2.112153 3.889626 4.592722 2.188222 1.104298 3.445704 3.398843 2.462095 2.599482 0.000000 4.126229 2.142265 3.192690 3.855234 2.183345 1.111740 2.832447 3.016827 3.092800 2.456529 1.789807 0.000000 2.503412 1.020315 3.319502 5.128394 3.365016 2.171127 3.756495 2.064188 3.574663 4.275018 2.414139 2.735560 0.000000 4.763112 4.678329 2.502333 1.019974 3.410668 4.488398 2.061484 3.925361 3.900006 3.632412 5.460100 4.596165 5.672051 0.000000 5.571543 4.723626 3.254423 1.016038 2.664771 4.025711 2.100417 4.471215 3.132488 2.400543 4.779783 4.156980 5.737254 1.763270 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3878660 1.8798853 1.2560997</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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15.</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 1953 NPrTT= 10059 LenC2= 1911 LenP2D= 7269.</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= 94 RedAO= T EigKep= 3.39D-03 NBF= 94</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15.</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">-395.412440070958</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.290041346999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.122398723959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.537555590350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247514243352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.573181941908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035626351558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.612202870465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039020928557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.617093592259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004890721794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.617369196341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275604082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.617405836244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036639903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.617412541021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006704777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.617378649205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033891817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.617378562006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000087198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.617378726355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.617378740483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.617378749599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.617378750145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.617378750153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.617378750160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.617378750160</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">-395.617378750</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">3.939816375482e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.667010282638e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.061687786795e+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=10936041.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46216 IEndB=       46216 NGot=   939524096 MDV=   929507536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   929507536 LenY=   929498259</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=   4465 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">2.23392369e+00 -1.79029546e+00 -2.81942816e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">8 7 7 7 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058354193 0.043625629 -0.005023602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022402269 -0.000475353 -0.001354295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000738240 0.001989802 0.004298970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012069219 -0.001138286 -0.006095450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002729238 -0.007759074 -0.008050737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005193500 -0.004612264 0.005057979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004414319 0.008016722 0.006351591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045611619 -0.047004654 0.000966427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002239965 0.000907556 0.001784849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000965534 0.002797386 0.001711777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000615432 0.004114537 0.001562511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001593947 -0.000269976 -0.003017105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005947676 0.003799439 0.000189403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005011002 0.005718069 0.003237635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011676025 -0.009709533 -0.001619953</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058354193</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015683959</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624368957803</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624467639890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098682087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624460394734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007245156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624469104456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008709722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624431565285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037539171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624431576942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624431623569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624431644937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624431653388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624431653698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624431653738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624431653745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-395.624431654</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.938321281866e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.666070629510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.058048504847e+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=10936125.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46216 IEndB=       46216 NGot=   939524096 MDV=   929507536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   929507536 LenY=   929498259</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=   4465 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="94">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.938321281866D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT331.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 05:19:04 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N N N C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.203988 -0.390827 -0.078211 -0.587190 -0.486638 -0.366082 0.182980 0.048000 0.248854 0.228523 0.220025 0.225125 0.322165 0.331326 0.305938</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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-0.67282 0.39202 -0.06359 0.05521 0.05604 0.21983 -0.17331 -0.39376 -0.60400 -0.14010 0.02915 0.07237 -0.02858 -0.09104 -0.30061 -0.22595 0.30124 0.29569 -0.01352 0.48923 0.70044 1.90072 -0.57339 0.60119 -0.36435 0.48093 -1.07586 -0.74442 -0.72288 1.11514 0.26455 -0.52993 0.24520 0.60387 -0.06026 -0.14914 -0.52443 -0.17091 -0.40689 0.02586 0.01757 -0.02818 -0.03905 0.01421 -0.02401 0.00622 -0.00317 0.00124</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="94">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="94">1.13252 0.85920 0.97494 0.84729 1.10502 1.23551 1.03640 0.27817 0.39588 0.38437 1.15914 0.83128 0.82223 0.68730 0.96389 0.94865 1.20418 0.16227 0.11178 0.48261 1.15968 0.83043 0.87869 0.72662 0.89809 1.12160 0.93452 -0.10185 0.31155 0.31782 1.15911 0.83131 0.82410 0.73410 0.96592 1.00219 1.17602 0.16402 0.23057 0.51947 1.17423 0.81425 0.72633 0.62585 0.90516 0.85987 0.92501 0.14095 0.10242 0.21568 1.17432 0.81436 0.73197 0.62182 0.79933 0.89379 0.93846 0.05172 0.13883 0.20172 1.17451 0.81424 0.78057 0.27086 0.86429 0.89066 0.75421 -0.06200 0.14640 0.16756 1.17451 0.81442 0.79296 0.20536 0.87960 0.84212 0.76642 0.11367 0.18053 0.17816 0.50670 0.23215 0.51098 0.27380 0.51457 0.25952 0.51251 0.26150 0.49167 0.18131 0.48472 0.17505 0.49372 0.19011</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N N N C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.249297 -0.373335 -0.077158 -0.606787 -0.489759 -0.366307 0.198686 0.052253 0.261154 0.215216 0.225910 0.225997 0.327027 0.340231 0.316169</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.44518242e+00 -1.92573348e+00 -2.48251513e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.2150 -4.8947 -0.0631</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9113</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-42.4050 -45.7955 -47.9747</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1121 -0.7937 0.3566</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9867 -0.4038 -2.5829 10.1121 -0.7937 0.3566</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.6299 -3.1493 -1.3833 9.1592 -7.5580 1.9580 -4.1463 0.8575 1.1101 1.3575</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-591.0866 -393.5184 -69.8581 70.5861 0.9148 38.0891 2.8910 1.1534 -2.3011 -162.7014 -132.7548 -83.3610 5.7112 5.5755 -4.9111</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-395.6244317</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.596E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.852E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.2205549,-0.300204,-1.9203509,7.5181285,-0.5901025,0.2650878</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H7N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.4451824 -1.9257335 -0.0248252</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="-2.28657162"
                        y3="1.09246148"
                        z3="-0.10483128">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000242662 0.000317801 0.000038819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000350199 -0.000059949 -0.000018845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000366744 -0.000021924 0.000277940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009589 -0.000071210 0.000128296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000126746 -0.000132394 0.000181413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000032332 -0.000039771 0.000023066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000350947 0.000264059 -0.000666153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000119788 -0.000375101 -0.000065064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000066179 0.000056328 0.000004412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000015989 -0.000001110 0.000046617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000038591 0.000048710 0.000027222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000020120 -0.000007634 -0.000039383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000112706 0.000010420 0.000009441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000052762 0.000166091 0.000026558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000266891 -0.000154317 0.000025659</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.23023852"
                        y3="-0.97174878"
                        z3="0.01893086"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.0537512"
                        y3="1.06821386"
                        z3="0.15916855"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.37364242"
                        y3="1.00220897"
                        z3="0.08971058"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.17557969"
                        y3="-1.11478546"
                        z3="-0.40600914"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.03542273"
                        y3="-1.7877604"
                        z3="0.27760685"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.15874321"
                        y3="0.3667517"
                        z3="-0.03165575"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.21606078"
                        y3="0.43340673"
                        z3="0.01519132"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.087439"
                        y3="-1.20979804"
                        z3="-1.5051668"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.11640407"
                        y3="-1.60169789"
                        z3="-0.09277118"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.18847159"
                        y3="-2.80318574"
                        z3="-0.12854813"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.16140962"
                        y3="-1.88504473"
                        z3="1.36744977"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.15329741"
                        y3="-1.40557593"
                        z3="-0.00933353"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.3717227"
                        y3="2.00049919"
                        z3="0.29889961"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.25416972"
                        y3="0.51135403"
                        z3="-0.03704073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">106.06230000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H7N3O/c5-3-1-2-6-4(8)7-3/h6H,1-2,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,4,2,3,1/CRV:3.3,4.3,7.2,8.1/rA:15O1NN2NCCC3C3HHHHHHH/rB:;;;;s2s5;s3s4s5;s1s2s3;s5;s5;s6;s6;s2;s4;s4;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240109</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H7N3O)]</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="-2.28657"
                        y3="1.09246"
                        z3="-0.10483"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.23024"
                        y3="-0.97175"
                        z3="0.01893"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.05375"
                        y3="1.06821"
                        z3="0.15917"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.37364"
                        y3="1.00221"
                        z3="0.08971"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.17558"
                        y3="-1.11479"
                        z3="-0.40601"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.03542"
                        y3="-1.78776"
                        z3="0.27761"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.15874"
                        y3="0.36675"
                        z3="-0.03166"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.21606"
                        y3="0.43341"
                        z3="0.01519"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.08744"
                        y3="-1.2098"
                        z3="-1.50517"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.1164"
                        y3="-1.6017"
                        z3="-0.09277"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.18847"
                        y3="-2.80319"
                        z3="-0.12855"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.16141"
                        y3="-1.88505"
                        z3="1.36745"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.1533"
                        y3="-1.40558"
                        z3="-0.00933"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.37172"
                        y3="2.0005"
                        z3="0.2989"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.25417"
                        y3="0.51135"
                        z3="-0.03704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <formula concise="C4H7N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">106.06230000000001</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/C4H7N3O/c5-3-1-2-6-4(8)7-3/h6H,1-2,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,4,2,3,1/CRV:3.3,4.3,7.2,8.1/rA:15O1NN2NCCC3C3HHHHHHH/rB:;;;;s2s5;s3s4s5;s1s2s3;s5;s5;s6;s6;s2;s4;s4;/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-27020.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=000240109-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">000240109</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">16 14 14 14 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">0 2 2 2 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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">0.000699 0.000193 0.012545 0.003600</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.711046e-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">370.8092148616</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">30</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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="-2.286572"
                                 y3="1.092461"
                                 z3="-0.104831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.230239"
                                 y3="-0.971749"
                                 z3="0.018931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.053751"
                                 y3="1.068214"
                                 z3="0.159169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.373642"
                                 y3="1.002209"
                                 z3="0.089711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.17558"
                                 y3="-1.114785"
                                 z3="-0.406009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.035423"
                                 y3="-1.78776"
                                 z3="0.277607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.158743"
                                 y3="0.366752"
                                 z3="-0.031656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.216061"
                                 y3="0.433407"
                                 z3="0.015191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.087439"
                                 y3="-1.209798"
                                 z3="-1.505167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.116404"
                                 y3="-1.601698"
                                 z3="-0.092771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.188472"
                                 y3="-2.803186"
                                 z3="-0.128548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.16141"
                                 y3="-1.885045"
                                 z3="1.36745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.153297"
                                 y3="-1.405576"
                                 z3="-0.009334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.371723"
                                 y3="2.000499"
                                 z3="0.2989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.25417"
                                 y3="0.511354"
                                 z3="-0.037041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C4H7N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.06230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7N3O/c5-3-1-2-6-4(8)7-3/h6H,1-2,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,4,2,3,1/CRV:3.3,4.3,7.2,8.1/rA:15O1NN2NCCC3C3HHHHHHH/rB:;;;;s2s5;s3s4s5;s1s2s3;s5;s5;s6;s6;s2;s4;s4;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.322094 0.000000 2.355291 2.414487 0.000000 4.665146 4.109681 2.321869 0.000000 4.116933 2.447243 2.518613 2.482490 0.000000 3.675541 1.469821 2.859819 3.690911 1.544912 0.000000 3.521676 2.738865 1.322675 1.376414 1.528194 2.482659 0.000000 1.262835 1.405233 1.426931 3.635252 2.879975 2.529101 2.376201 0.000000 4.318019 2.784093 3.004640 3.015117 1.106772 2.184752 2.159127 3.212121 0.000000 5.161864 3.407247 3.383259 2.622938 1.104695 2.191383 2.189896 3.906230 1.790870 0.000000 4.424777 2.112153 3.889626 4.592722 2.188223 1.104299 3.445705 3.398843 2.462095 2.599482 0.000000 4.126229 2.142265 3.192690 3.855233 2.183346 1.111740 2.832448 3.016828 3.092801 2.456529 1.789807 0.000000 2.503412 1.020314 3.319502 5.128393 3.365016 2.171126 3.756495 2.064188 3.574663 4.275017 2.414138 2.735561 0.000000 4.763113 4.678330 2.502334 1.019974 3.410667 4.488397 2.061484 3.925361 3.900006 3.632412 5.460101 4.596165 5.672051 0.000000 5.571544 4.723627 3.254424 1.016039 2.664771 4.025711 2.100417 4.471216 3.132488 2.400543 4.779784 4.156981 5.737254 1.763270 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H7N3O</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="-2.293691"
                                 y3="-1.22432"
                                 z3="0.134909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.319457"
                                 y3="0.877864"
                                 z3="-0.019406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.042134"
                                 y3="-1.11208"
                                 z3="-0.145662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.358093"
                                 y3="-0.955077"
                                 z3="-0.09313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.081682"
                                 y3="1.119266"
                                 z3="0.387111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.159073"
                                 y3="1.736711"
                                 z3="-0.295563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.120165"
                                 y3="-0.366012"
                                 z3="0.029558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.250491"
                                 y3="-0.525541"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.997085"
                                 y3="1.223413"
                                 z3="1.48572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.000745"
                                 y3="1.638778"
                                 z3="0.061867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.348932"
                                 y3="2.750018"
                                 z3="0.100213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.026696"
                                 y3="1.82904"
                                 z3="-1.387776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.25852"
                                 y3="1.275748"
                                 z3="0.010418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.393724"
                                 y3="-1.955025"
                                 z3="-0.291069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.219627"
                                 y3="-0.428912"
                                 z3="0.021954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C4H7N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">106.06230000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7N3O/c5-3-1-2-6-4(8)7-3/h6H,1-2,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,4,2,3,1/CRV:3.3,4.3,7.2,8.1/rA:15O1NN2NCCC3C3HHHHHHH/rB:;;;;s2s5;s3s4s5;s1s2s3;s5;s5;s6;s6;s2;s4;s4;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3878666 1.8798851 1.2560997</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= 1953 NPrTT= 10059 LenC2= 1911 LenP2D= 7269.</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= 94 RedAO= T EigKep= 3.39D-03 NBF= 94</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15.</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">-395.415323711118</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.199015772959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.216307938159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.527778505317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.328762732358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.590144273319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062365768003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.617274934859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027130661540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.623929241012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006654306153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624349163440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000419922428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624415598712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066435272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624426066872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010468159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624426510151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000443279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624439655836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013145685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624439671295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624439682675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624439710286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624439712090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624439712126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624439712141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-395.624439712148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-395.624439712</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">3.938321022048e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.666070552289e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.058047955103e+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=10936281.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46372 IEndB=       46372 NGot=   939524096 MDV=   929507380</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   929507380 LenY=   929498103</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=   4465 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=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 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=111111111111111</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= 939523848 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=10929958.</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= 4465 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 0 Test12= 4.00D-15 2.08D-09 XBig12= 2.06D+02 9.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 45 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 4.00D-15 2.08D-09 XBig12= 6.77D+01 1.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 4.00D-15 2.08D-09 XBig12= 3.42D-01 8.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 4.00D-15 2.08D-09 XBig12= 1.57D-04 1.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 4 Test12= 4.00D-15 2.08D-09 XBig12= 1.53D-08 2.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.00D-15 2.08D-09 XBig12= 1.50D-12 1.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 210 with 48 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 67.16 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">92.759 3.714 69.540 -1.069 0.676 39.181</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">190.315 28.173 123.718 -4.510 1.417 60.309</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">PT262.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 05:20:16 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-18.71243 -14.03567 -14.01449 -13.98056 -10.00469 -9.99955 -9.95563 -9.93416 -0.93998 -0.88885 -0.84238 -0.79558 -0.71579 -0.61128 -0.59113 -0.50992 -0.50032 -0.47540 -0.45963 -0.43300 -0.39614 -0.37895 -0.35623 -0.34744 -0.33097 -0.30686 -0.21500 -0.21141 -0.20242 -0.18986</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="64">-0.05331 0.03824 0.04134 0.06352 0.08193 0.09612 0.10468 0.12875 0.14434 0.15448 0.15646 0.17540 0.19854 0.22421 0.24518 0.25129 0.26342 0.27354 0.31541 0.31680 0.34799 0.36349 0.36386 0.37647 0.39558 0.40395 0.43106 0.47233 0.50633 0.51289 0.53324 0.56313 0.60147 0.60844 0.66180 0.70088 0.71938 0.77029 0.78774 0.81250 0.84617 0.87645 0.89667 0.90374 0.91022 0.91903 1.03586 1.06021 1.07971 1.12233 1.13647 1.25576 1.31967 1.38114 1.44456 1.67095 22.36810 22.44146 22.52888 22.61290 31.43611 31.46165 31.54979 41.56589</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N N N C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">-0.249296 -0.373316 -0.077136 -0.606791 -0.489771 -0.366278 0.198645 0.052236 0.261163 0.215222 0.225903 0.225994 0.327020 0.340229 0.316175</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">O N N N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.249296 -0.046295 -0.077136 0.049613 -0.013386 0.085619 0.198645 0.052236</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.36832983e+00 2.01955305e+00 -1.39444627e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.27586243e+01 3.71444783e+00 6.95400038e+01 -1.06890056e+00 6.76207903e-01 3.91806574e+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">-3.0348 -0.4116 -0.0007 0.0001 0.0008 15.6559 106.4835 171.0566 231.2673</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">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="39">106.4538 171.0534 231.2665 333.3064 411.2330 443.3260 481.9011 504.4901 543.6272 551.1537 638.6884 683.0439 732.2605 770.8591 870.0968 921.6670 961.1378 1051.6831 1075.7019 1131.1998 1196.8720 1219.0982 1267.5535 1303.3014 1351.0542 1398.6292 1415.4794 1441.4626 1486.4017 1581.1879 1612.6938 1644.3091 2943.2345 2998.0455 3051.5524 3067.1548 3531.9574 3568.0828 3693.0786</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">3.5470 7.2976 2.1788 3.5181 1.2653 2.0234 4.3243 3.9847 1.3945 1.9323 1.6010 3.6321 9.6865 2.7806 2.7220 2.6796 2.3279 1.9409 1.7325 2.4068 1.2701 1.5883 3.0068 1.3105 1.5465 2.2314 2.2517 1.1114 1.0915 2.3943 2.4073 3.6268 1.0699 1.0604 1.0931 1.1026 1.0457 1.0776 1.1038</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0237 0.1258 0.0687 0.2303 0.1261 0.2343 0.5917 0.5975 0.2428 0.3458 0.3848 0.9984 3.0602 0.9735 1.2142 1.3411 1.2670 1.2648 1.1812 1.8145 1.0720 1.3908 2.8463 1.3115 1.6632 2.5718 2.6581 1.3605 1.4209 3.5269 3.6889 5.7775 5.4605 5.6154 5.9972 6.1115 7.6859 8.0830 8.8696</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">0.1189 8.6877 0.9749 3.0606 122.9521 30.2385 2.9473 2.3196 165.5057 10.5782 90.5411 14.4492 30.1232 1.8915 2.4574 5.1095 26.3037 14.1406 31.8505 3.3851 29.2471 25.7052 208.7491 5.4868 34.4476 69.2982 5.7480 23.5494 14.7075 171.1107 681.4271 156.5451 70.1183 18.1870 34.6231 26.5931 69.7588 23.5088 35.2889</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">8 7 7 7 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">0.01 0.03 0.18 0.00 0.00 -0.27 0.00 -0.01 -0.02 0.01 0.06 -0.14 -0.08 -0.06 0.23 0.07 -0.01 -0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.37 -0.20 0.22 -0.01 -0.01 0.53 0.01 -0.02 -0.01 0.30 0.02 0.03 0.01 0.02 -0.29 0.04 0.10 -0.32 -0.01 0.07 -0.04 0.10 -0.03 0.28 -0.03 0.02 0.00 0.00 0.08 -0.51 -0.01 -0.08 0.29 -0.03 -0.02 -0.01 -0.03 0.02 0.01 -0.01 0.00 -0.12 0.01 0.03 -0.10 -0.04 -0.09 -0.01 -0.02 -0.01 0.03 -0.03 0.01 0.03 -0.04 0.04 0.01 0.00 0.05 0.43 0.00 -0.08 0.33 -0.01 -0.10 0.44 -0.01 0.01 -0.04 0.02 0.02 0.18 -0.01 0.03 -0.07 0.00 0.05 -0.03 -0.04 0.00 0.09 0.05 -0.12 -0.16 -0.01 0.01 0.04 -0.01 0.01 0.02 -0.28 0.02 0.07 0.01 0.00 0.25 0.10 0.04 -0.55 0.08 -0.57 -0.19 0.04 0.06 0.16 0.04 0.08 -0.15 -0.01 0.06 0.06 -0.14 0.16 0.02 0.07 -0.04 0.03 -0.01 -0.18 -0.03 0.12 0.22 0.06 -0.03 -0.11 -0.07 0.02 -0.01 0.02 -0.04 -0.10 -0.07 -0.01 -0.04 -0.01 0.01 -0.14 -0.06 0.00 -0.16 -0.07 0.04 -0.04 0.13 -0.04 0.10 0.02 0.06 -0.06 0.09 0.55 0.22 0.16 -0.09 0.56 0.06 0.02 0.02 -0.01 -0.01 0.02 0.02 0.02 0.00 0.01 0.02 -0.05 0.08 -0.06 -0.02 0.01 -0.02 0.02 -0.01 0.02 0.00 -0.06 0.02 0.02 0.03 -0.20 -0.17 0.01 -0.03 0.06 0.21 0.01 0.02 -0.01 -0.03 0.02 -0.02 -0.03 -0.02 -0.10 -0.01 -0.05 0.07 0.03 0.13 -0.90 -0.06 -0.07 0.01 0.03 -0.05 -0.07 -0.04 0.05 -0.05 -0.05 0.07 0.05 0.13 0.04 0.03 0.09 -0.06 0.04 -0.05 0.03 0.09 -0.08 -0.04 -0.02 0.41 0.23 0.03 0.10 -0.08 -0.27 0.01 -0.05 -0.04 0.15 -0.11 0.04 0.09 0.09 0.23 0.00 0.12 -0.20 -0.07 0.24 -0.61 0.06 0.02 0.00 0.24 -0.08 0.03 0.01 -0.19 -0.01 -0.24 0.03 0.00 -0.07 0.11 0.01 0.04 0.16 -0.06 -0.15 0.07 0.03 0.14 -0.11 -0.04 -0.26 0.11 -0.01 0.08 -0.05 0.17 -0.11 0.10 0.02 0.00 0.26 -0.06 0.22 -0.16 0.47 -0.42 0.03 -0.04 -0.16 -0.09 -0.08 -0.16 0.23 0.01 -0.02 -0.16 -0.04 0.14 0.01 -0.05 0.08 -0.11 -0.01 -0.01 0.12 0.05 -0.15 -0.08 0.01 0.13 0.05 0.09 0.05 -0.08 -0.04 0.04 0.21 0.04 -0.11 0.23 -0.06 -0.30 -0.09 -0.03 -0.12 -0.08 0.02 -0.04 -0.25 0.41 -0.19 -0.06 -0.31 0.22 -0.31 -0.13 0.04 0.04 0.01 0.00 0.01 0.06 0.01 -0.03 -0.08 -0.02 0.00 0.02 -0.02 0.00 -0.01 -0.03 0.01 0.00 -0.02 -0.04 0.11 0.05 0.00 0.00 0.12 0.20 -0.02 -0.04 -0.10 -0.21 0.01 0.01 0.03 -0.05 0.02 0.00 -0.08 -0.12 -0.80 -0.02 0.08 -0.41 -0.02 0.01 -0.06 0.10 0.00 -0.02 -0.06 0.08 -0.04 -0.01 -0.04 0.02 0.04 -0.02 0.01 -0.06 -0.06 -0.03 -0.05 0.03 -0.03 0.00 -0.11 0.13 0.02 0.08 -0.03 -0.01 0.11 -0.04 -0.05 -0.14 -0.13 0.04 0.03 0.02 -0.09 0.08 -0.03 -0.02 0.10 0.72 0.14 0.09 -0.53 0.00 0.07 -0.08 -0.07 -0.06 0.01 0.03 0.00 0.02 -0.01 0.02 0.04 0.03 -0.03 0.10 0.03 0.03 -0.04 0.04 0.05 -0.03 0.03 0.03 -0.10 -0.06 -0.04 0.00 -0.20 -0.12 -0.04 0.07 0.10 0.21 0.02 0.01 0.08 -0.04 0.15 -0.03 0.05 0.05 -0.04 0.03 0.16 -0.86 0.04 -0.05 0.19 -0.14 -0.12 0.01 0.04 0.04 0.04 0.00 -0.01 -0.10 0.14 -0.06 -0.10 -0.01 0.09 -0.01 0.03 0.21 -0.10 0.06 -0.09 0.21 -0.12 -0.06 0.04 -0.31 0.27 -0.04 0.13 -0.02 0.21 0.00 0.12 0.13 -0.12 0.40 -0.10 0.06 0.10 -0.05 0.19 -0.17 0.46 0.13 -0.03 -0.14 0.01 -0.01 0.21 -0.03 0.06 0.19 0.01 -0.08 0.21 0.04 -0.02 -0.03 0.04 0.06 0.03 0.00 0.02 0.03 0.02 0.00 0.02 -0.10 -0.02 -0.77 0.01 -0.03 0.04 0.03 0.12 0.08 0.00 0.08 -0.14 0.00 -0.16 0.01 -0.05 0.07 -0.23 0.04 -0.06 0.17 0.05 0.03 -0.27 0.01 0.03 0.01 0.08 -0.09 0.03 -0.02 0.22 0.02 -0.05 0.05 -0.01 -0.03 -0.15 -0.13 0.02 -0.12 -0.04 0.01 0.03 0.13 0.02 -0.01 -0.06 -0.40 -0.11 -0.16 0.05 -0.10 0.19 0.13 -0.31 0.50 -0.25 0.39 -0.04 0.10 -0.05 0.00 -0.10 0.04 0.07 -0.03 0.03 -0.02 -0.07 -0.03 0.01 -0.11 0.11 0.00 0.17 -0.12 -0.03 -0.03 0.10 0.01 -0.03 -0.12 -0.06 0.07 -0.01 0.01 0.06 0.13 0.05 -0.03 -0.04 0.01 0.00 -0.09 -0.06 -0.01 -0.16 -0.06 0.40 0.01 0.10 0.04 0.02 0.01 -0.08 0.19 0.05 -0.63 0.07 0.02 0.25 -0.37 -0.07 0.03 0.05 -0.01 -0.18 -0.02 0.00 0.01 -0.07 -0.03 -0.08 0.02 0.00 0.29 0.04 -0.02 -0.03 0.01 -0.05 -0.01 -0.02 0.05 0.04 0.00 0.01 -0.25 -0.19 -0.02 0.48 0.05 0.55 -0.03 -0.03 0.06 -0.26 0.08 -0.08 -0.25 -0.16 0.01 0.07 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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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               <property dictRef="cc:zeropoint">
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               </property>
               <property>
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      </module>
   </module>
</module>
