<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239349</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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="0.62793"
                        y3="2.38799"
                        z3="0.00095"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.71616"
                        y3="-2.36195"
                        z3="-0.00111"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.24783"
                        y3="-0.05982"
                        z3="-0.00013"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.30435"
                        y3="1.18067"
                        z3="0.00054"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.25963"
                        y3="-1.22715"
                        z3="-0.00046"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.17154"
                        y3="0.0414"
                        z3="0.00003"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.28968"
                        y3="0.06256"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.84413"
                        y3="0.01619"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.11148"
                        y3="1.29067"
                        z3="0.00059"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.15946"
                        y3="-1.28455"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.03836"
                        y3="-0.03734"
                        z3="-0.00001"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.85262"
                        y3="2.05696"
                        z3="0.00087"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.77488"
                        y3="-2.12314"
                        z3="-0.00096"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
               </bondArray>
               <formula concise="C4H2N4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.06779999999998</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/C4H2N4O3/c5-8-1-2(9)6-4(11)7-3(1)10/h6-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,7,4,5,6,1,2,3/E:(2,3)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.1,8.2,9.1,10.1,11.1/rA:13O1O1O1NNN2N1C3C3C3C3HH/rB:;;;;;s6;s6;s1s4s8;s2s5s8;s3s4s5;s4;s5;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9917.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=000239349.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">000239349</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">16 16 16 14 14 14 14 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">0 0 0 2 2 2 2 0 0 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 3 4 4 4 5 5 5 6 6 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">9 10 11 9 11 12 10 11 13 7 8 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.2128 1.2127 1.2097 1.4201 1.4221 1.0337 1.4202 1.422 1.0336 1.1183 1.3277 1.4701 1.4699</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">9 9 11 10 10 11 6 6 9 1 1 4 2 2 5 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">11 12 12 11 13 13 9 10 10 4 8 8 5 8 8 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">125.5171 117.5904 116.8925 125.5209 117.586 116.893 118.8045 118.849 122.3465 119.6463 124.9037 115.45 119.6416 124.9136 115.4448 122.1391 122.1403 115.7206</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A19 A20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0039</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9997</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">11 11 12 12 9 9 12 12 11 11 13 13 10 10 13 13 6 6 10 10 6 6 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">1 8 1 8 3 5 3 5 2 8 2 8 3 4 3 4 1 4 1 4 2 5 2 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="24">179.9926 -0.0028 -0.0029 -179.9984 -179.9935 0.0039 0.002 179.9994 -179.9783 -0.0164 0.0225 179.9844 -179.996 0.0066 0.0032 -179.9942 0.0023 179.9975 179.9967 -0.0081 -0.0291 -179.9887 179.9765 0.0169</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">67</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">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2485 NPrTT= 13440 LenC2= 2334 LenP2D= 8769.</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= 114 RedAO= T EigKep= 2.26D-03 NBF= 114</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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 3 out of a maximum of 67</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="33">0.01163 0.01207 0.01274 0.01300 0.01378 0.01400 0.01408 0.01413 0.01415 0.02649 0.02649 0.15983 0.16000 0.23321 0.23921 0.25000 0.25000 0.25000 0.25270 0.26286 0.34325 0.35284 0.39366 0.39863 0.42120 0.42224 0.42233 0.42806 0.60178 0.80428 0.98668 0.99977 1.46707</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-3.84298116D-05 EMin= 1.16291740D-02</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">0.00144715 0.00000268 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000185 0.00000061 0.00000061</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="57">2.37798 2.37798 2.36655 2.67160 2.66366 1.93660 2.67176 2.66364 1.93662 2.20713 2.52015 2.79643 2.79631 2.23522 2.02863 2.01934 2.23519 2.02868 2.01932 2.05187 2.05201 2.17931 2.13212 2.18976 1.96131 2.13209 2.18979 1.96130 2.14451 2.14463 1.99404 3.14165 3.14177 3.14157 0.00005 -0.00004 -3.14157 3.14155 -0.00005 -0.00002 3.14157 3.14140 0.00014 -0.00022 -3.14148 3.14153 -0.00006 -0.00004 3.14155 0.00007 -3.14159 -3.14147 0.00005 0.00026 3.14151 -3.14138 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="57">0.00069 0.00070 0.00246 -0.00041 -0.00047 0.00010 -0.00043 -0.00046 0.00009 0.00220 -0.00030 -0.00022 -0.00020 -0.00084 0.00064 0.00020 -0.00085 0.00064 0.00020 0.00051 0.00048 -0.00099 -0.00035 -0.00054 0.00089 -0.00035 -0.00055 0.00089 -0.00045 -0.00045 0.00090 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="57">0.00147 0.00147 0.00163 -0.00132 -0.00127 0.00028 -0.00133 -0.00127 0.00028 0.00195 0.00053 0.00018 0.00019 0.00001 0.00005 -0.00007 0.00001 0.00006 -0.00007 -0.00016 -0.00018 0.00034 0.00010 0.00046 -0.00056 0.00010 0.00045 -0.00055 -0.00037 -0.00038 0.00075 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="57">0.00011 0.00012 0.00187 -0.00006 -0.00034 -0.00012 -0.00010 -0.00032 -0.00013 0.00047 -0.00092 -0.00067 -0.00063 -0.00359 0.00324 0.00034 -0.00359 0.00324 0.00034 0.00207 0.00198 -0.00405 -0.00127 -0.00272 0.00399 -0.00124 -0.00276 0.00400 -0.00161 -0.00162 0.00323 -0.00035 -0.00061 0.00004 -0.00017 0.00014 -0.00007 0.00016 0.00015 0.00006 0.00005 0.00063 -0.00044 0.00068 -0.00039 0.00019 0.00020 0.00014 0.00015 -0.00031 -0.00009 -0.00035 -0.00013 -0.00075 0.00036 -0.00071 0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="57">0.00158 0.00159 0.00350 -0.00138 -0.00161 0.00016 -0.00142 -0.00159 0.00015 0.00241 -0.00039 -0.00049 -0.00044 -0.00357 0.00329 0.00028 -0.00358 0.00330 0.00028 0.00191 0.00180 -0.00371 -0.00117 -0.00226 0.00344 -0.00114 -0.00231 0.00345 -0.00198 -0.00200 0.00398 -0.00031 -0.00058 0.00003 -0.00016 0.00013 -0.00006 0.00015 0.00014 0.00005 0.00004 0.00061 -0.00043 0.00066 -0.00038 0.00018 0.00019 0.00014 0.00015 -0.00030 -0.00010 -0.00033 -0.00013 -0.00072 0.00036 -0.00069 0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="57">2.37956 2.37956 2.37005 2.67022 2.66205 1.93677 2.67033 2.66204 1.93677 2.20954 2.51976 2.79595 2.79587 2.23165 2.03193 2.01961 2.23161 2.03198 2.01960 2.05378 2.05381 2.17560 2.13095 2.18749 1.96475 2.13095 2.18748 1.96475 2.14253 2.14263 1.99802 3.14134 3.14118 -3.14158 -0.00011 0.00009 3.14156 -3.14149 0.00010 0.00003 -3.14157 -3.14118 -0.00029 0.00044 3.14133 -3.14147 0.00013 0.00010 -3.14149 -0.00023 3.14149 3.14138 -0.00008 -0.00046 -3.14132 3.14112 0.00026</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">0.002460 0.000596 0.004444 0.001447</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.481297e-05</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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 3 4 4 4 5 5 5 6 6 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">9 10 11 9 11 12 10 11 13 7 8 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.2584 1.2584 1.2523 1.4137 1.4095 1.0248 1.4138 1.4095 1.0248 1.168 1.3336 1.4798 1.4797</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0007|-DE/DX =    0.0007|-DE/DX =    0.0025|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =    0.0022|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">9 9 11 10 10 11 6 6 9 1 1 4 2 2 5 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">11 12 12 11 13 13 9 10 10 4 8 8 5 8 8 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">128.0684 116.2321 115.6994 128.0669 116.2347 115.6984 117.5633 117.5713 124.8654 122.1614 125.4638 112.3748 122.16 125.4658 112.3742 122.8715 122.8783 114.2502</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =   -0.0008|-DE/DX =    0.0006|-DE/DX =    0.0002|-DE/DX =   -0.0008|-DE/DX =    0.0006|-DE/DX =    0.0002|-DE/DX =    0.0005|-DE/DX =    0.0005|-DE/DX =   -0.001|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =    0.0009|-DE/DX =   -0.0003|-DE/DX =   -0.0005|-DE/DX =    0.0009|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =    0.0009</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0036</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">11 11 12 12 9 9 12 12 11 11 13 13 10 10 13 13 6 6 10 10 6 6 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="23">1 8 1 8 3 5 3 5 2 8 2 8 3 4 3 4 1 4 1 4 2 5 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="23">-180.0012 0.0027 -0.0025 180.0014 -180.0026 -0.0026 -0.0013 -180.0013 -180.0112 0.0078 -0.0123 180.0067 -180.0034 -0.0034 -0.0023 -180.0022 0.0042 180.0001 180.0068 0.0028 0.015 -180.0047 180.0124</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.627928"
                                 y3="2.38799"
                                 z3="0.000946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.71616"
                                 y3="-2.361947"
                                 z3="-0.001112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.247833"
                                 y3="-0.059816"
                                 z3="-0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.304353"
                                 y3="1.180667"
                                 z3="0.000543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.259625"
                                 y3="-1.227152"
                                 z3="-0.000462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.17154"
                                 y3="0.041401"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.289677"
                                 y3="0.062562"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.844126"
                                 y3="0.016188"
                                 z3="0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.111483"
                                 y3="1.29067"
                                 z3="0.000587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.159463"
                                 y3="-1.284546"
                                 z3="-0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.038362"
                                 y3="-0.03734"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.852624"
                                 y3="2.056959"
                                 z3="0.000871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.774882"
                                 y3="-2.123137"
                                 z3="-0.000958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                        </bondArray>
                        <formula concise="C4H2N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.06779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H2N4O3/c5-8-1-2(9)6-4(11)7-3(1)10/h6-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,7,4,5,6,1,2,3/E:(2,3)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.1,8.2,9.1,10.1,11.1/rA:13O1O1O1NNN2N1C3C3C3C3HH/rB:;;;;;s6;s6;s1s4s8;s2s5s8;s3s4s5;s4;s5;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.750757 0.000000 4.584024 4.583999 0.000000 2.278451 4.078307 2.305626 0.000000 4.078248 2.278483 2.305568 2.408235 0.000000 2.808775 2.809664 5.420318 3.657835 3.658158 0.000000 3.534476 3.535709 6.538655 4.728136 4.728584 1.118337 0.000000 2.381635 2.381576 4.092665 2.443762 2.443699 1.327653 2.445991 0.000000 1.212776 3.702330 3.620610 1.420103 2.866944 2.409255 3.407223 1.470058 0.000000 3.702294 1.212726 3.620722 2.867060 1.420248 2.409687 3.407776 1.469923 2.575663 0.000000 3.604349 3.604329 1.209680 1.422080 1.422000 4.210638 5.328976 2.882985 2.526944 2.527045 0.000000 2.502543 5.111300 2.535221 1.033677 3.337220 4.500708 5.515513 3.381894 2.108297 3.900532 2.102519 0.000000 5.111141 2.502463 2.535129 3.337143 1.033576 4.501052 5.516071 3.381703 3.900315 2.108299 2.102373 4.180819 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8737279 0.9865053 0.6462559</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-14.07779 -14.07778 -10.07756 -10.06156 -10.06152 -10.00993 -1.13547 -1.04036 -1.02372 -1.02174 -0.90885 -0.86768 -0.85917 -0.68173 -0.62970 -0.62918 -0.57696 -0.51919 -0.51858 -0.50107 -0.46169 -0.45981 -0.44589 -0.41681 -0.40913 -0.40028 -0.39833 -0.39554 -0.28223 -0.27871 -0.27667 -0.27426 -0.26161 -0.24115</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="75">-0.15117 -0.12327 -0.06552 -0.04383 0.02729 0.05612 0.06205 0.08793 0.10384 0.12816 0.13929 0.15400 0.15738 0.19328 0.19578 0.24399 0.26955 0.27292 0.27586 0.27709 0.29162 0.29355 0.29362 0.32270 0.34701 0.39188 0.39654 0.43509 0.44498 0.47677 0.47957 0.48563 0.49692 0.50218 0.54190 0.54390 0.56786 0.60312 0.63049 0.66774 0.67678 0.69783 0.71585 0.74564 0.74776 0.79249 0.79604 0.81177 0.82523 0.84754 0.85401 0.86808 0.88703 0.98707 0.99116 1.03990 1.14189 1.19760 1.26500 1.33419 1.35738 1.58767 1.62493 1.70235 22.22166 22.35435 22.48889 22.57214 31.18418 31.40498 31.43451 31.50772 41.49366 41.50639 41.54068</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                           <atom elementType="N"
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                                 x3="-1.29826"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.156013"
                                 y3="-1.308433"
                                 z3="-0.00068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.041185"
                                 y3="-0.037394"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.848784"
                                 y3="2.024853"
                                 z3="0.000862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.772121"
                                 y3="-2.091028"
                                 z3="-0.000853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                        </bondArray>
                        <formula concise="C4H2N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.06779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H2N4O3/c5-8-1-2(9)6-4(11)7-3(1)10/h6-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,7,4,5,6,1,2,3/E:(2,3)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.1,8.2,9.1,10.1,11.1/rA:13O1O1O1NNN2N1C3C3C3C3HH/rB:;;;;;s6;s6;s1s4s8;s2s5s8;s3s4s5;s4;s5;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.866620 0.000000 4.678577 4.678700 0.000000 2.340120 4.122945 2.339080 0.000000 4.122939 2.340176 2.339144 2.367630 0.000000 2.831373 2.831504 5.443853 3.625119 3.625202 0.000000 3.572484 3.572604 6.611815 4.744408 4.744488 1.167963 0.000000 2.436007 2.435967 4.110246 2.404429 2.404434 1.333607 2.501570 0.000000 1.258373 3.788322 3.667947 1.413750 2.865374 2.407221 3.445834 1.479808 0.000000 3.788301 1.258370 3.668060 2.865383 1.413833 2.407266 3.445862 1.479743 2.623547 0.000000 3.667301 3.667331 1.252322 1.409549 1.409535 4.191531 5.359493 2.857923 2.538303 2.538350 0.000000 2.540762 5.146808 2.536913 1.024806 3.285848 4.463587 5.526266 3.337432 2.080792 3.889732 2.071203 0.000000 5.146809 2.540864 2.537005 3.285851 1.024814 4.463718 5.526401 3.337450 3.889729 2.080902 2.071185 4.116596 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8146627 0.9742674 0.6339229</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= 111 111 111 111 111 MxSgAt= 13 MxSgA2= 13.</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2485 NPrTT= 13440 LenC2= 2332 LenP2D= 8729.</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= 114 RedAO= T EigKep= 2.38D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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= 111 111 111 111 111 MxSgAt= 13 MxSgA2= 13.</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">-597.252112096044</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.713339615237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.538772480806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.816916790421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.103577175184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.619941517179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.196975273242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.573924112286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.953982595106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.581559179168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007635066882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.587757119423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006197940256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.588588762659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000831643236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.588735565640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146802980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.588739221206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003655567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.588742389782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003168575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.588711543843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030845939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.588711684163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.588711627804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000056359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.588711707207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.588711713592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.588711714685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.588711714704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.588711714712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-597.588711715</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.957410003885e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.550883120912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.817237229109e+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=22488745.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58932 IEndB=       58932 NGot=   939524096 MDV=   917977875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977875 LenY=   917964438</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=   6555 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">9.10005853e-02 1.57830073e-03 2.70086344e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="13">8 8 8 7 7 7 7 6 6 6 6 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035639899 0.064993711 0.000024887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038080188 -0.063694787 -0.000009991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067696738 -0.001249256 -0.000006435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002975606 -0.019068882 -0.000003474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002379106 0.019199946 0.000032378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.119381557 -0.002322393 0.000005942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.123431654 0.002350493 -0.000006132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018181147 -0.000244278 0.000030625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030007461 -0.037699078 -0.000020758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031426763 0.036598666 -0.000054963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054572063 0.001029664 0.000005729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004964391 -0.007212377 -0.000002632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004650759 0.007318571 0.000004824</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.123431654</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.037190211</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605613046616</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605705887131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092840515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605282429372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000423457760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605888124736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000605695365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605908021114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019896378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605910707099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002685985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605911603388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000896289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605911618232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605911635221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605911635557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605911635702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605911635708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-597.605911636</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">5.951217333525e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.538148215336e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.757022961334e+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=22488397.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58932 IEndB=       58932 NGot=   939524096 MDV=   917977875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977875 LenY=   917964438</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=   6555 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                     <array dataType="xsd:string" dictRef="x:label" size="114">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="114">-18.789356 -18.789349 -18.787823 -14.203330 -14.166952 -14.088321 -14.088315 -10.086472 -10.069729 -10.069692 -10.018539 -1.099765 -1.028182 -1.002807 -1.000598 -0.916471 -0.879167 -0.855193 -0.690160 -0.643351 -0.641989 -0.574899 -0.518790 -0.503225 -0.497083 -0.459437 -0.451735 -0.447300 -0.420909 -0.404804 -0.402828 -0.396140 -0.389953 -0.284848 -0.281064 -0.279728 -0.275017 -0.264181 -0.246314 -0.163756 -0.137462 -0.080867 -0.057874 0.027643 0.042401 0.061453 0.076583 0.088867 0.115860 0.119648 0.139510 0.154027 0.189508 0.193318 0.241000 0.255067 0.271578 0.276910 0.279239 0.287466 0.292186 0.297297 0.325421 0.350389 0.382444 0.383657 0.421610 0.428959 0.442713 0.451803 0.468654 0.481675 0.481853 0.531460 0.537526 0.544742 0.600067 0.623449 0.661274 0.674329 0.675571 0.720446 0.737905 0.743028 0.775190 0.791391 0.807256 0.812534 0.822992 0.839651 0.869943 0.870085 0.969136 0.985291 1.028881 1.136984 1.202926 1.260316 1.317867 1.352874 1.589625 1.619020 1.695696 22.204206 22.338234 22.473668 22.555702 31.202977 31.389261 31.424675 31.459408 41.487725 41.494298 41.531084</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="114">29.117203 29.117288 29.117349 22.039984 22.047848 22.043490 22.044044 15.959664 15.955646 15.959588 15.953991 2.449803 2.286329 2.547968 2.592707 2.337954 2.204249 2.056700 1.981379 1.863814 1.720606 1.499110 1.839623 1.510731 1.683331 1.405716 1.943289 2.180811 2.578497 1.564889 2.497207 2.368242 1.643591 2.066939 2.391817 2.239915 2.392317 1.865461 2.491777 2.319825 2.294264 2.296839 2.333690 1.594311 2.569135 1.350937 2.664558 2.629240 1.835985 2.415579 2.269883 1.940316 1.438972 1.123292 1.193322 2.920824 1.642769 1.327337 1.391149 2.356850 1.268005 1.589557 2.260487 1.420025 2.600737 1.742009 3.802393 3.383579 1.759198 2.612234 3.041460 2.091080 1.960867 2.116200 2.912753 2.153609 2.170225 1.955863 2.803824 2.455188 3.544156 2.661183 2.672384 2.599433 3.309960 2.874977 2.526449 3.314606 2.548183 2.573132 2.671762 2.575521 3.015834 2.931409 2.825075 2.712592 3.787436 3.426417 3.912201 3.810370 5.108759 5.136687 5.237401 57.415179 57.401749 57.398713 57.382673 80.074553 80.075637 80.076445 80.061273 105.847122 105.844734 105.841559</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.951217333525D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT194.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Feb  5 01:39:35 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O N N N N C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.200108 -0.200000 -0.188796 -0.415639 -0.415692 0.077470 0.088330 -0.047101 0.182555 0.182570 0.184706 0.375858 0.375848</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-14.08832 -14.08831 -10.08647 -10.06973 -10.06969 -10.01854 -1.09976 -1.02818 -1.00281 -1.00060 -0.91647 -0.87917 -0.85519 -0.69016 -0.64335 -0.64199 -0.57490 -0.51879 -0.50322 -0.49708 -0.45944 -0.45174 -0.44730 -0.42091 -0.40480 -0.40283 -0.39614 -0.38995 -0.28485 -0.28106 -0.27973 -0.27502 -0.26418 -0.24631</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="75">-0.16376 -0.13746 -0.08087 -0.05787 0.02764 0.04240 0.06145 0.07658 0.08887 0.11586 0.11965 0.13951 0.15403 0.18951 0.19332 0.24100 0.25507 0.27158 0.27691 0.27924 0.28747 0.29219 0.29730 0.32542 0.35039 0.38244 0.38366 0.42161 0.42896 0.44271 0.45180 0.46865 0.48167 0.48185 0.53146 0.53753 0.54474 0.60007 0.62345 0.66127 0.67433 0.67557 0.72045 0.73790 0.74303 0.77519 0.79139 0.80726 0.81253 0.82299 0.83965 0.86994 0.87009 0.96914 0.98529 1.02888 1.13698 1.20293 1.26032 1.31787 1.35287 1.58963 1.61902 1.69570 22.20421 22.33823 22.47367 22.55570 31.20298 31.38926 31.42467 31.45941 41.48773 41.49430 41.53108</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="114">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="114">-18.78936 -18.78935 -18.78782 -14.20333 -14.16695 -14.08832 -14.08831 -10.08647 -10.06973 -10.06969 -10.01854 -1.09976 -1.02818 -1.00281 -1.00060 -0.91647 -0.87917 -0.85519 -0.69016 -0.64335 -0.64199 -0.57490 -0.51879 -0.50322 -0.49708 -0.45944 -0.45174 -0.44730 -0.42091 -0.40480 -0.40283 -0.39614 -0.38995 -0.28485 -0.28106 -0.27973 -0.27502 -0.26418 -0.24631 -0.16376 -0.13746 -0.08087 -0.05787 0.02764 0.04240 0.06145 0.07658 0.08887 0.11586 0.11965 0.13951 0.15403 0.18951 0.19332 0.24100 0.25507 0.27158 0.27691 0.27924 0.28747 0.29219 0.29730 0.32542 0.35039 0.38244 0.38366 0.42161 0.42896 0.44271 0.45180 0.46865 0.48167 0.48185 0.53146 0.53753 0.54474 0.60007 0.62345 0.66127 0.67433 0.67557 0.72045 0.73790 0.74303 0.77519 0.79139 0.80726 0.81253 0.82299 0.83965 0.86994 0.87009 0.96914 0.98529 1.02888 1.13698 1.20293 1.26032 1.31787 1.35287 1.58963 1.61902 1.69570 22.20421 22.33823 22.47367 22.55570 31.20298 31.38926 31.42467 31.45941 41.48773 41.49430 41.53108</array>
                        <matrix cols="114"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="114">-0.05556 0.57789 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00510 -0.03514 0.07863 0.06497 -0.04015 -0.03385 -0.02014 -0.02275 0.03311 0.01201 0.00536 -0.00201 0.00000 0.01034 0.00000 -0.02318 -0.00021 0.04272 0.00001 -0.02595 -0.03937 0.00000 0.00000 -0.00067 0.00000 0.00013 0.00000 -0.00018 -0.00148 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00478 0.02828 -0.01375 0.01755 0.03159 -0.00988 0.01944 -0.01230 0.00000 0.01058 0.01394 0.00402 -0.00001 -0.00407 -0.01972 0.00001 -0.00180 0.00987 0.00001 -0.03503 -0.02037 0.00325 0.01021 0.00000 0.00020 0.00733 -0.00030 -0.00927 0.00001 0.02069 -0.00152 0.00000 -0.00556 0.00580 -0.00129 -0.00123 0.00440 0.00000 0.00000 0.00599 0.00657 -0.00001 0.00417 0.00434 -0.00426 -0.00677 0.00009 0.00858 -0.00913 -0.00074 0.00581 0.00277 0.00808 0.01109 -0.01557 -0.07061 0.07979 0.10702 -0.00440 0.00000 -0.00599 0.00148 -0.00091 -0.00275 -0.00352 -0.00076 0.93430 -0.79015 -1.22387 -0.04394 0.45719 -0.00015 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00675 -0.04669 0.10447 0.08635 -0.05352 -0.04514 -0.02695 -0.03052 0.04446 0.01610 0.00718 -0.00265 0.00000 0.01392 0.00000 -0.03109 -0.00026 0.05713 0.00001 -0.03474 -0.05271 0.00000 0.00000 -0.00092 0.00000 0.00017 0.00000 -0.00028 -0.00210 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00620 0.03795 -0.01876 0.02320 0.04223 -0.01302 0.02594 -0.01580 0.00000 0.01314 0.01808 0.00519 -0.00001 -0.00491 -0.02569 0.00001 -0.00244 0.01279 0.00001 -0.04712 -0.02715 0.00407 0.01546 0.00000 0.00339 0.00950 -0.00038 -0.01160 0.00001 0.02762 -0.00074 0.00000 -0.00979 0.00923 -0.00357 -0.00269 0.00714 0.00000 0.00000 0.00941 0.01001 -0.00001 0.00661 0.00667 -0.00645 -0.01005 0.00107 0.01361 -0.01441 -0.00115 0.00833 0.00465 0.01417 0.01847 -0.02600 -0.11818 0.13340 0.17974 0.00118 -0.00019 0.00168 -0.00057 0.00061 0.00189 0.00242 0.00053 -1.01815 0.86123 1.33552 -0.00092 0.00866 0.00001 -0.00002 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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  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>
                        </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="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="114">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="114">1.13255 0.85913 0.97788 0.86061 1.25853 1.08039 1.02985 0.40487 0.24590 0.36918 1.13255 0.85913 0.97789 0.86059 1.24992 1.08900 1.02985 0.39793 0.25284 0.36917 1.13254 0.85915 0.97874 0.85113 1.02461 1.30574 1.04392 0.21001 0.43520 0.37650 1.15917 0.83111 0.83165 0.71931 0.97336 0.98907 1.16214 0.08219 0.17220 0.46968 1.15917 0.83111 0.83165 0.71934 0.97179 0.99059 1.16215 0.07527 0.17917 0.46970 1.15949 0.83057 0.89481 0.52967 1.04000 0.96587 0.99969 -0.06744 0.29078 0.29618 1.16067 0.82931 0.97944 0.86789 0.96656 0.68134 0.95790 0.13031 0.13721 0.21819 1.17409 0.81436 0.74406 0.38137 0.75499 0.92339 0.99173 0.00255 -0.05592 0.27109 1.17450 0.81414 0.79385 0.19256 0.84643 0.89151 0.76596 0.10368 0.08183 0.15926 1.17450 0.81414 0.79384 0.19257 0.84554 0.89237 0.76597 0.09968 0.08585 0.15925 1.17447 0.81451 0.79717 0.12231 0.87387 0.84629 0.78292 0.04454 0.19998 0.14972 0.47877 0.14199 0.47876 0.14199</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O N N N N C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.218897 -0.218868 -0.217536 -0.389888 -0.389950 0.060386 0.071163 -0.001704 0.176288 0.176289 0.194218 0.379246 0.379251</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">-3.01021971e-03 -1.50890016e-04 -9.08449285e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0077 -0.0004 -0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0077</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.3326 -69.9929 -59.9226</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0246 -0.0001 -0.0037</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.2499 -2.9102 7.1601 -0.0246 -0.0001 -0.0037</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">48.4154 -1.9378 -0.0013 -32.0602 2.0489 -0.0017 3.5011 0.0246 -0.0014 -0.0143</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1497.0149 -773.4640 -54.0022 -11.8602 -0.0095 -1.6629 -0.1710 -0.0058 -0.1312 -286.5260 -211.3586 -121.5231 -0.0318 -0.0009 -1.6739</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">-597.6059116</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.043E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">0.001247</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.1596704,-2.1636915,5.3233619,-0.0182693,-0.0000622,-0.0027836</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H2N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0030102 -0.0001509 -0.0000908</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="0.65672446"
                        y3="2.44663104"
                        z3="0.0010067">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000367987 0.000587802 0.000004886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000405306 -0.000574673 -0.000017519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.002458996 -0.000051002 0.000000765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000465362 0.001175767 0.000002497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000403803 -0.001206158 -0.000010665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.002498107 -0.000059831 0.000013938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.002195022 0.000048541 -0.000007238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.001954941 0.000064253 -0.000015336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.001483564 -0.002338628 -0.000011697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.001594708 0.002272550 0.000042320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.004470234 0.000089758 -0.000002178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000247042 -0.000041236 0.000000232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000241906 0.000032857 -0.000000006</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.7474687"
                        y3="-2.41914275"
                        z3="-0.00096101"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.29329123"
                        y3="-0.06064984"
                        z3="0.00003228"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.29825981"
                        y3="1.16047521"
                        z3="0.00049377"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.25415863"
                        y3="-1.20674349"
                        z3="-0.0005258"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.14961601"
                        y3="0.04081583"
                        z3="-0.0000051"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.31737531"
                        y3="0.06260562"
                        z3="0.00018347"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.81624249"
                        y3="0.015853"
                        z3="-0.00002116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.10705743"
                        y3="1.314656"
                        z3="0.00056568"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1560126"
                        y3="-1.30843347"
                        z3="-0.00068009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.04118482"
                        y3="-0.03739383"
                        z3="0.00000231"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.848784"
                        y3="2.02485346"
                        z3="0.00086231"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.77212052"
                        y3="-2.09102778"
                        z3="-0.00085335"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.06779999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H2N4O3/c5-8-1-2(9)6-4(11)7-3(1)10/h6-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,7,4,5,6,1,2,3/E:(2,3)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.1,8.2,9.1,10.1,11.1/rA:13O1O1O1NNN2N1C3C3C3C3HH/rB:;;;;;s6;s6;s1s4s8;s2s5s8;s3s4s5;s4;s5;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239349</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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">33</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H2N4O3)]</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="0.65672"
                        y3="2.44663"
                        z3="0.00101"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.74747"
                        y3="-2.41914"
                        z3="-0.00096"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.29329"
                        y3="-0.06065"
                        z3="0.00003"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.29826"
                        y3="1.16048"
                        z3="0.00049"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.25416"
                        y3="-1.20674"
                        z3="-0.00053"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.14962"
                        y3="0.04082"
                        z3="-0.00001"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.31738"
                        y3="0.06261"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.81624"
                        y3="0.01585"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.10706"
                        y3="1.31466"
                        z3="0.00057"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.15601"
                        y3="-1.30843"
                        z3="-0.00068"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.04119"
                        y3="-0.03739"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.84878"
                        y3="2.02485"
                        z3="0.00086"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.77212"
                        y3="-2.09103"
                        z3="-0.00085"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
               </bondArray>
               <formula concise="C4H2N4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.06779999999998</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/C4H2N4O3/c5-8-1-2(9)6-4(11)7-3(1)10/h6-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,7,4,5,6,1,2,3/E:(2,3)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.1,8.2,9.1,10.1,11.1/rA:13O1O1O1NNN2N1C3C3C3C3HH/rB:;;;;;s6;s6;s1s4s8;s2s5s8;s3s4s5;s4;s5;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10198.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=000239349-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">000239349</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">16 16 16 14 14 14 14 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">0 0 0 2 2 2 2 0 0 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">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">0.004470 0.001247 0.005684 0.002134</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.128368e-05</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">569.7182952588</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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="0.656724"
                                 y3="2.446631"
                                 z3="0.001007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.747469"
                                 y3="-2.419143"
                                 z3="-0.000961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.293291"
                                 y3="-0.06065"
                                 z3="0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.29826"
                                 y3="1.160475"
                                 z3="0.000494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.254159"
                                 y3="-1.206743"
                                 z3="-0.000526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.149616"
                                 y3="0.040816"
                                 z3="-0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.317375"
                                 y3="0.062606"
                                 z3="0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.816242"
                                 y3="0.015853"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.107057"
                                 y3="1.314656"
                                 z3="0.000566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.156013"
                                 y3="-1.308433"
                                 z3="-0.00068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.041185"
                                 y3="-0.037394"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.848784"
                                 y3="2.024853"
                                 z3="0.000862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.772121"
                                 y3="-2.091028"
                                 z3="-0.000853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                        </bondArray>
                        <formula concise="C4H2N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.06779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H2N4O3/c5-8-1-2(9)6-4(11)7-3(1)10/h6-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,7,4,5,6,1,2,3/E:(2,3)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.1,8.2,9.1,10.1,11.1/rA:13O1O1O1NNN2N1C3C3C3C3HH/rB:;;;;;s6;s6;s1s4s8;s2s5s8;s3s4s5;s4;s5;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.866621 0.000000 4.678576 4.678700 0.000000 2.340120 4.122945 2.339080 0.000000 4.122938 2.340177 2.339143 2.367629 0.000000 2.831373 2.831504 5.443853 3.625119 3.625202 0.000000 3.572484 3.572604 6.611815 4.744408 4.744488 1.167962 0.000000 2.436007 2.435967 4.110245 2.404429 2.404434 1.333608 2.501570 0.000000 1.258373 3.788322 3.667947 1.413750 2.865373 2.407222 3.445834 1.479808 0.000000 3.788300 1.258371 3.668060 2.865383 1.413834 2.407265 3.445861 1.479742 2.623546 0.000000 3.667301 3.667332 1.252322 1.409549 1.409534 4.191531 5.359493 2.857923 2.538303 2.538350 0.000000 2.540761 5.146808 2.536912 1.024805 3.285847 4.463587 5.526266 3.337431 2.080792 3.889731 2.071203 0.000000 5.146809 2.540865 2.537005 3.285851 1.024814 4.463718 5.526401 3.337450 3.889729 2.080903 2.071185 4.116595 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H2N4O3</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="0.754823"
                                 y3="-2.43328"
                                 z3="0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.754834"
                                 y3="2.433341"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.241251"
                                 y3="-0.000079"
                                 z3="-0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.2238"
                                 y3="-1.183796"
                                 z3="-0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.223842"
                                 y3="1.183833"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.202601"
                                 y3="-0.000049"
                                 z3="0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.370564"
                                 y3="-0.000063"
                                 z3="-0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.868994"
                                 y3="0.00005"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.184147"
                                 y3="-1.31175"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.184189"
                                 y3="1.311797"
                                 z3="0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.988929"
                                 y3="0.000013"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.758113"
                                 y3="-2.058288"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.758201"
                                 y3="2.058307"
                                 z3="-0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                        </bondArray>
                        <formula concise="C4H2N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.06779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H2N4O3/c5-8-1-2(9)6-4(11)7-3(1)10/h6-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,7,4,5,6,1,2,3/E:(2,3)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.1,8.2,9.1,10.1,11.1/rA:13O1O1O1NNN2N1C3C3C3C3HH/rB:;;;;;s6;s6;s1s4s8;s2s5s8;s3s4s5;s4;s5;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8146628 0.9742675 0.6339230</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2485 NPrTT= 13440 LenC2= 2332 LenP2D= 8729.</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= 114 RedAO= T EigKep= 2.38D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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= 111 111 111 111 111 MxSgAt= 13 MxSgA2= 13.</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">-597.253436032403</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.077152928312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.176283104091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.369741111326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292588183014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.550431230276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.819309881049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.456445311023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.906014080746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.494084929112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037639618089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.575756785420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081671856308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.601033521581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025276736161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605522635767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004489114186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605843298298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000320662531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605930399389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087101091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605948809003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018409613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605951161088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002352086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605910062922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041098167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605909927857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000135065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605910126965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605910215952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605910241178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605910242579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605910242779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605910242800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.605910242803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-597.605910243</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.951217429674e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.538148273799e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.757023253305e+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=22488581.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59116 IEndB=       59116 NGot=   939524096 MDV=   917977691</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977691 LenY=   917964254</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=   6555 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=    13.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     14 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=1111111111111</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=22475750.</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= 6555 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 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 0 Test12= 6.96D-15 2.38D-09 XBig12= 5.36D+02 1.58D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 39 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 1 Test12= 6.96D-15 2.38D-09 XBig12= 3.21D+02 3.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 2 Test12= 6.96D-15 2.38D-09 XBig12= 2.37D+00 3.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 3 Test12= 6.96D-15 2.38D-09 XBig12= 4.38D-03 1.09D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 6.96D-15 2.38D-09 XBig12= 4.60D-06 4.42D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 6.96D-15 2.38D-09 XBig12= 8.79D-10 4.23D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.96D-15 2.38D-09 XBig12= 1.93D-13 8.79D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 6.96D-15 2.38D-09 XBig12= 1.89D-16 2.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 213 with 42 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 84.23 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">136.176 -0.002 84.684 -0.001 0.000 31.823</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">364.305 -0.011 179.678 -0.008 -0.003 45.449</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">PT305.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Feb  5 01:41:00 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-18.78936 -18.78935 -18.78782 -14.20333 -14.16695 -14.08832 -14.08831 -10.08647 -10.06973 -10.06969 -10.01854 -1.09977 -1.02818 -1.00281 -1.00060 -0.91647 -0.87917 -0.85519 -0.69016 -0.64335 -0.64199 -0.57490 -0.51879 -0.50322 -0.49708 -0.45944 -0.45174 -0.44730 -0.42091 -0.40480 -0.40283 -0.39614 -0.38995 -0.28485 -0.28106 -0.27973 -0.27502 -0.26418 -0.24631</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="75">-0.16376 -0.13746 -0.08087 -0.05787 0.02764 0.04240 0.06145 0.07658 0.08887 0.11586 0.11965 0.13951 0.15403 0.18951 0.19332 0.24100 0.25507 0.27158 0.27691 0.27924 0.28747 0.29219 0.29730 0.32542 0.35039 0.38244 0.38366 0.42161 0.42896 0.44271 0.45180 0.46866 0.48167 0.48185 0.53146 0.53753 0.54474 0.60007 0.62345 0.66127 0.67433 0.67557 0.72045 0.73790 0.74303 0.77519 0.79139 0.80726 0.81254 0.82299 0.83965 0.86995 0.87009 0.96914 0.98529 1.02888 1.13698 1.20293 1.26032 1.31787 1.35287 1.58962 1.61902 1.69569 22.20421 22.33823 22.47367 22.55570 31.20298 31.38926 31.42468 31.45941 41.48773 41.49430 41.53108</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O N N N N C C C C H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="13">-0.218892 -0.218873 -0.217535 -0.389895 -0.389925 0.060387 0.071162 -0.001703 0.176277 0.176295 0.194205 0.379250 0.379246</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O O N N N N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.218892 -0.218873 -0.217535 -0.010645 -0.010679 0.060387 0.071162 -0.001703 0.176277 0.176295 0.194205</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">-3.00906484e-03 9.17188681e-05 9.07863037e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.36176310e+02 -1.65311910e-03 8.46839314e+01 -1.35202288e-03 -3.06300962e-04 3.18227425e+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">-13.4262 -12.2838 -3.6830 -0.0011 -0.0008 0.0001 70.4905 116.0433 158.3914</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="33">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="33">70.4823 116.0334 158.3910 160.7752 228.8214 322.0156 350.4511 407.6623 435.6447 500.8536 517.9267 594.0766 615.1522 660.6595 667.7593 725.8970 727.5913 732.6928 772.5493 979.5538 1093.2766 1203.5938 1220.7445 1365.8506 1370.9596 1373.3188 1373.3364 1622.0102 1640.4998 1684.7216 2092.8548 3532.2293 3534.0327</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="33">14.7013 13.6338 13.8483 5.9458 9.3371 14.3692 13.3753 13.9470 13.8262 8.8394 12.2902 12.5541 2.4856 5.5143 1.8512 1.8395 5.3824 7.2723 2.7657 3.6515 6.6139 12.3321 6.3564 11.0605 2.0139 1.4419 6.5039 7.1149 8.7069 5.7918 13.9432 1.0762 1.0785</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="33">0.0430 0.1082 0.2047 0.0906 0.2880 0.8779 0.9679 1.3656 1.5460 1.3065 1.9424 2.6105 0.5542 1.4181 0.4863 0.5711 1.6788 2.3002 0.9726 2.0643 4.6577 10.5256 5.5810 12.1572 2.2301 1.6022 7.2273 11.0288 13.8060 9.6855 35.9823 7.9111 7.9364</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="33">0.4952 0.0481 9.8449 0.0005 0.4637 17.5069 18.6107 7.1895 1.1002 30.7841 1.5236 4.5366 0.0000 2.5011 58.6749 0.0002 14.3251 18.8370 229.4482 0.8095 0.2267 26.8865 83.8989 197.9263 124.1147 35.3665 432.7591 635.5914 27.7080 586.1821 372.5215 117.0613 63.2882</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="13">8 8 8 7 7 7 7 6 6 6 6 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="13">8 8 8 7 7 7 7 6 6 6 6 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="13">15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">154.01269</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">994.53254 1852.40828 2846.94081</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.08709 0.04676 0.03042</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.81466 0.97427 0.63392</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">196501.1</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="33">101.41 166.95 227.89 231.32 329.22 463.31 504.22 586.53 626.79 720.62 745.18 854.74 885.07 950.54 960.76 1044.40 1046.84 1054.18 1111.52 1409.36 1572.98 1731.70 1756.38 1965.15 1972.50 1975.90 1975.92 2333.71 2360.31 2423.94 3011.15 5082.08 5084.68</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.074843</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.083812</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.084757</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.040168</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-597.531067</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-597.522098</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-597.521154</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-597.565742</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">52.593</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">32.511</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">93.844</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.005</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">30.040</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">50.816</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">26.549</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">22.798</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.140</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.165</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.893</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.569</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.890</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.541</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.797</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.888</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.707</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.300</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.727</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.574</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.164</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.772</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.454</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.935</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.393</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.840</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.856</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.248</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.656</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.210</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.615</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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</module>
