<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239775</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.33538"
                        y3="-0.20333"
                        z3="-0.00003"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.36868"
                        y3="-0.1698"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.03408"
                        y3="-0.66607"
                        z3="-0.00014"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.70335"
                        y3="1.46256"
                        z3="0.00011"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.7081"
                        y3="1.49187"
                        z3="0.00035"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.00174"
                        y3="-2.06884"
                        z3="0.00041"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.17948"
                        y3="0.11651"
                        z3="-0.00039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.21188"
                        y3="0.17341"
                        z3="-0.00047"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.24193"
                        y3="2.31813"
                        z3="0.00038"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.21725"
                        y3="2.36471"
                        z3="0.00015"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.48965"
                        y3="-2.42804"
                        z3="-0.8293"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.48984"
                        y3="-2.42752"
                        z3="0.83024"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <formula concise="C2H4N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.047</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/C2H4N4O2/c3-6-1(7)4-5-2(6)8/h4-5H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,4,5,3,1,2/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,7.1,8.1/rA:12O1O1NNNNC3C3HHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s4;s5;s6;s6;/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-30456.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=000239775.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">000239775</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">16 16 14 14 14 14 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">0 0 2 2 2 2 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 2 3 3 3 4 4 4 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">7 8 6 7 8 5 7 9 8 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">1.1993 1.2066 1.4032 1.444 1.4464 1.4117 1.4278 1.011 1.4114 1.0105 1.029 1.029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">6 6 7 5 5 7 4 4 8 3 3 11 1 1 3 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">7 8 8 7 9 9 8 10 10 11 12 12 3 4 4 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">121.3539 126.9421 111.704 110.6699 121.0009 128.3292 109.7222 121.4462 128.8316 109.6604 109.6683 107.4834 131.7168 124.9467 103.3364 127.9955 127.4369 104.5675</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="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">7 7 8 8 6 6 8 8 6 6 7 7 7 7 9 9 5 5 9 9 4 4 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">11 12 11 12 1 4 1 4 2 5 2 5 8 10 8 10 1 3 1 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="24">121.0918 -121.1013 -58.9116 58.8954 0.0116 179.9566 -179.9855 -0.0405 -0.0195 -179.9435 179.9774 0.0534 0.0215 179.9625 -179.9849 -0.0439 179.9615 0.0116 -0.0315 -179.9814 -179.969 -0.0445 0.0955 -179.9799</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">64</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">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1596 NPrTT= 8436 LenC2= 1549 LenP2D= 6019.</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= 88 RedAO= T EigKep= 2.92D-03 NBF= 88</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88</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 6 out of a maximum of 64</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="30">0.01127 0.01184 0.01206 0.01252 0.01254 0.01297 0.01393 0.01645 0.04816 0.15693 0.15998 0.16122 0.16245 0.22777 0.24097 0.24810 0.25910 0.30848 0.34358 0.37221 0.39272 0.40312 0.42639 0.42928 0.43334 0.45576 0.45851 0.47217 0.76422 1.03304</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.97312555D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00209551 0.00000757 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001898 0.00001758 0.00001758</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 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="54">2.36075 2.37337 2.63032 2.71644 2.71221 2.68222 2.64746 1.91971 2.63165 1.92016 1.93392 1.93392 2.14860 2.16768 1.96690 1.93239 2.14691 2.20389 1.91987 2.15014 2.21317 1.97787 1.97790 2.00621 2.26516 2.22273 1.79530 2.22773 2.24513 1.81032 1.97818 -1.97807 -1.16334 1.16360 0.00032 3.14152 -3.14134 -0.00014 0.00011 -3.14115 -3.14141 0.00051 0.00065 3.14032 3.14054 -0.00297 3.14092 -0.00030 0.00109 -3.14013 3.14125 -0.00068 0.00167 -3.14026</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="54">-0.00070 -0.00098 -0.00046 0.00015 0.00032 0.00016 0.00018 0.00016 0.00009 0.00018 0.00012 0.00013 -0.00043 -0.00002 0.00045 0.00006 -0.00006 0.00000 0.00026 -0.00013 -0.00014 0.00005 0.00004 0.00004 -0.00011 0.00043 -0.00033 0.00012 0.00033 -0.00045 -0.00008 0.00008 -0.00008 0.00008 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="54">-0.00063 -0.00082 -0.00085 0.00047 0.00058 0.00000 0.00032 0.00001 0.00046 -0.00002 -0.00015 -0.00015 -0.00008 0.00045 -0.00036 -0.00008 -0.00012 0.00021 0.00011 -0.00032 0.00021 0.00239 0.00237 0.00126 0.00001 -0.00025 0.00028 0.00026 -0.00031 0.00008 -0.00315 0.00328 -0.00325 0.00318 -0.00045 0.00073 -0.00036 0.00082 0.00023 -0.00067 0.00014 -0.00076 0.00013 -0.00009 0.00004 -0.00018 0.00057 -0.00057 0.00067 -0.00047 -0.00053 0.00037 -0.00029 0.00061</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="54">-0.00049 -0.00081 -0.00181 0.00026 0.00067 0.00020 0.00005 0.00028 -0.00006 0.00035 -0.00018 -0.00018 -0.00145 -0.00016 0.00161 0.00024 -0.00031 0.00006 0.00097 -0.00040 -0.00057 0.00038 0.00035 0.00211 -0.00054 0.00170 -0.00116 0.00054 0.00112 -0.00166 -0.00191 0.00192 -0.00190 0.00194 0.00036 -0.00006 0.00035 -0.00007 0.00015 0.00007 0.00016 0.00008 0.00002 -0.00042 -0.00060 -0.00104 -0.00038 0.00003 0.00027 0.00067 -0.00014 -0.00006 0.00032 0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="54">-0.00112 -0.00164 -0.00266 0.00073 0.00125 0.00020 0.00037 0.00030 0.00040 0.00033 -0.00033 -0.00033 -0.00154 0.00029 0.00125 0.00016 -0.00043 0.00027 0.00108 -0.00071 -0.00036 0.00271 0.00266 0.00329 -0.00055 0.00144 -0.00089 0.00079 0.00081 -0.00159 -0.00509 0.00523 -0.00518 0.00514 -0.00008 0.00068 0.00000 0.00076 0.00038 -0.00059 0.00030 -0.00068 0.00015 -0.00051 -0.00055 -0.00122 0.00020 -0.00054 0.00094 0.00020 -0.00067 0.00031 0.00002 0.00101</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="54">2.35963 2.37173 2.62766 2.71717 2.71346 2.68242 2.64783 1.92001 2.63205 1.92050 1.93359 1.93359 2.14707 2.16797 1.96815 1.93254 2.14648 2.20416 1.92095 2.14943 2.21280 1.98058 1.98056 2.00950 2.26461 2.22417 1.79441 2.22852 2.24594 1.80873 1.97310 -1.97284 -1.16851 1.16873 0.00023 -3.14099 -3.14135 0.00062 0.00049 3.14144 -3.14112 -0.00017 0.00080 3.13981 3.13999 -0.00419 3.14112 -0.00083 0.00203 -3.13993 3.14057 -0.00037 0.00169 -3.13926</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">0.000983 0.000240 0.007654 0.002095</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">-4.829368e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 2 3 3 3 4 4 4 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">7 8 6 7 8 5 7 9 8 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">1.2493 1.2559 1.3919 1.4375 1.4352 1.4194 1.401 1.0159 1.3926 1.0161 1.0234 1.0234</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">-DE/DX =   -0.0007|-DE/DX =   -0.001|-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001</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">6 6 7 5 5 7 4 4 8 3 3 11 1 1 3 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">7 8 8 7 9 9 8 10 10 11 12 12 3 4 4 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">123.106 124.1988 112.6952 110.7175 123.009 126.2733 110.0005 123.1942 126.8052 113.3236 113.3254 114.9476 129.7842 127.3529 102.8629 127.6398 128.6364 103.7238</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0005</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">7 7 8 8 6 6 8 8 6 6 7 7 7 7 9 9 5 5 9 9 4 4 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="23">11 12 11 12 1 4 1 4 2 5 2 5 8 10 8 10 1 3 1 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="23">113.3415 -113.3351 -66.6543 66.6691 0.0181 -180.004 -179.9857 -0.0078 0.0065 180.0254 -179.9897 0.0292 0.0372 179.927 179.9399 -0.1702 179.9614 -0.0171 0.0626 -179.916 179.9803 -0.0389 0.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.335384"
                                 y3="-0.203325"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.368678"
                                 y3="-0.169795"
                                 z3="0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.034081"
                                 y3="-0.666071"
                                 z3="-0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.703347"
                                 y3="1.462558"
                                 z3="0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.708096"
                                 y3="1.491872"
                                 z3="0.000353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.001735"
                                 y3="-2.068838"
                                 z3="0.000412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.179481"
                                 y3="0.116511"
                                 z3="-0.000392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.211883"
                                 y3="0.173412"
                                 z3="-0.000467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.241932"
                                 y3="2.318125"
                                 z3="0.000375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.217251"
                                 y3="2.36471"
                                 z3="0.000145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.489649"
                                 y3="-2.428038"
                                 z3="-0.829304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.489842"
                                 y3="-2.427521"
                                 z3="0.83024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C2H4N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.047</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H4N4O2/c3-6-1(7)4-5-2(6)8/h4-5H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,4,5,3,1,2/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,7.1,8.1/rA:12O1O1NNNNC3C3HHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s4;s5;s6;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 4.704181 0.000000 2.414228 2.386762 0.000000 2.332104 3.478781 2.252745 0.000000 3.483743 2.349185 2.260755 1.411747 0.000000 2.987651 3.037305 1.403224 3.600419 3.630773 0.000000 1.199336 3.559691 1.444011 1.427777 2.335501 2.482506 0.000000 3.567217 1.206634 1.446357 2.308680 1.411431 2.549618 2.392041 0.000000 2.748335 4.384775 3.245556 1.010974 2.117853 4.558896 2.202500 3.258988 0.000000 4.383608 2.783792 3.253540 2.121927 1.010488 4.598073 3.286141 2.191305 2.459624 0.000000 3.690239 3.052566 1.999894 4.153059 4.012698 1.029034 3.154016 2.824205 5.119844 4.918112 0.000000 3.690297 3.052318 1.999990 4.152775 4.012230 1.029036 3.154154 2.824229 5.119460 4.917688 1.659544 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2981628 2.1960488 1.3278975</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="25">-14.04432 -10.04852 -10.04404 -1.02999 -0.99579 -0.95738 -0.92485 -0.77538 -0.77304 -0.61305 -0.59435 -0.54049 -0.50385 -0.48940 -0.47902 -0.43235 -0.38794 -0.37631 -0.37202 -0.31995 -0.26270 -0.24881 -0.24829 -0.22551 -0.19660</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="58">-0.01698 0.00671 0.01771 0.03281 0.05083 0.09411 0.09904 0.12790 0.14290 0.18073 0.19620 0.23581 0.23863 0.25244 0.29279 0.30491 0.31955 0.33757 0.35222 0.43707 0.44720 0.46388 0.50597 0.50975 0.51857 0.55629 0.56781 0.57441 0.59768 0.61077 0.65757 0.73930 0.77157 0.77315 0.78833 0.79680 0.84390 0.85443 0.89092 0.91011 0.91105 0.93053 1.05485 1.13103 1.14499 1.33187 1.40040 1.43590 1.62332 1.65806 22.31256 22.39756 31.33818 31.41460 31.44066 31.46679 41.52249 41.53213</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="88">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="88">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="88">-18.75970 -18.75176 -14.08305 -14.08151 -14.07650 -14.04432 -10.04852 -10.04404 -1.02999 -0.99579 -0.95738 -0.92485 -0.77538 -0.77304 -0.61305 -0.59435 -0.54049 -0.50385 -0.48940 -0.47902 -0.43235 -0.38794 -0.37631 -0.37202 -0.31995 -0.26270 -0.24881 -0.24829 -0.22551 -0.19660 -0.01698 0.00671 0.01771 0.03281 0.05083 0.09411 0.09904 0.12790 0.14290 0.18073 0.19620 0.23581 0.23863 0.25244 0.29279 0.30491 0.31955 0.33757 0.35222 0.43707 0.44720 0.46388 0.50597 0.50975 0.51857 0.55629 0.56781 0.57441 0.59768 0.61077 0.65757 0.73930 0.77157 0.77315 0.78833 0.79680 0.84390 0.85443 0.89092 0.91011 0.91105 0.93053 1.05485 1.13103 1.14499 1.33187 1.40040 1.43590 1.62332 1.65806 22.31256 22.39756 31.33818 31.41460 31.44066 31.46679 41.52249 41.53213</array>
                     <matrix cols="88"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="88">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="88">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   N  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="88">1.13244 0.85924 0.97592 0.81599 1.07055 1.27011 1.07623 0.21118 0.40505 0.36864 1.13243 0.85926 0.97237 0.82265 1.07286 1.26084 1.08474 0.22068 0.41055 0.38121 1.15919 0.83117 0.82397 0.68274 0.96448 0.89354 1.21132 0.12444 0.12130 0.47103 1.15913 0.83124 0.82506 0.71712 0.84868 0.99222 1.25720 0.05393 0.16636 0.49465 1.15911 0.83127 0.82485 0.70619 0.85969 0.99369 1.25123 0.05422 0.15853 0.48568 1.15947 0.83091 0.85961 0.79108 1.23372 0.80390 0.98503 0.49503 0.13763 0.17297 1.17441 0.81453 0.79003 0.07395 0.88385 0.83070 0.81064 0.07338 0.10907 0.14571 1.17439 0.81452 0.78968 0.06686 0.88228 0.83656 0.81492 0.08215 0.13378 0.15262 0.48693 0.18198 0.48632 0.17814 0.49849 0.19506 0.49847 0.19506</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5021 3.1948 -0.0008</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5303</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.0833 -29.5427 -44.4204</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7650 0.0000 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.4011 16.1394 1.2617 -4.7650 0.0000 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.1462 20.4624 0.0017 11.4777 15.1835 0.0009 -0.1335 -6.9915 0.0031 -0.0060</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-683.4083 -288.9984 -43.4241 -0.9013 -0.0027 -29.1371 0.0206 -0.0014 -0.0035 -139.9075 -97.5793 -69.3191 0.0018 0.0006 -2.3048</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.361663"
                                 y3="-0.250529"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.416412"
                                 y3="-0.184901"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.042123"
                                 y3="-0.633961"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.707057"
                                 y3="1.455165"
                                 z3="-0.000236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.711951"
                                 y3="1.487113"
                                 z3="0.000417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.061928"
                                 y3="-2.025725"
                                 z3="0.000251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.173047"
                                 y3="0.13396"
                                 z3="-0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.217599"
                                 y3="0.189547"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.279509"
                                 y3="2.294384"
                                 z3="0.000798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.248969"
                                 y3="2.349718"
                                 z3="-0.000568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.440123"
                                 y3="-2.425686"
                                 z3="-0.86249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.439773"
                                 y3="-2.425483"
                                 z3="0.863238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C2H4N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.047</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H4N4O2/c3-6-1(7)4-5-2(6)8/h4-5H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,4,5,3,1,2/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,7.1,8.1/rA:12O1O1NNNNC3C3HHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s4;s5;s6;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 4.778526 0.000000 2.434175 2.416383 0.000000 2.376366 3.527872 2.219397 0.000000 3.530794 2.387639 2.224327 1.419368 0.000000 3.004183 2.988683 1.391905 3.564820 3.572473 0.000000 1.249256 3.603594 1.437477 1.400975 2.320397 2.487851 0.000000 3.606214 1.255932 1.435238 2.303495 1.392609 2.498600 2.391292 0.000000 2.765437 4.450471 3.212774 1.015869 2.148860 4.523582 2.163046 3.265867 0.000000 4.449488 2.790559 3.218512 2.150874 1.016108 4.533604 3.282643 2.160399 2.529083 0.000000 3.650362 3.109794 2.027973 4.137694 4.016030 1.023388 3.146047 2.861442 5.097201 4.919514 0.000000 3.650166 3.110048 2.027993 4.137661 4.015838 1.023386 3.146029 2.861559 5.096752 4.919705 1.725728 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3663349 2.1407074 1.3188171</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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12.</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1596 NPrTT= 8436 LenC2= 1550 LenP2D= 6016.</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= 88 RedAO= T EigKep= 2.97D-03 NBF= 88</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88</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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12.</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">-447.246276086801</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-446.769108484909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.477167601892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.165047676227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.395939191318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.493469811805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.328422135578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.493265017660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000204794145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.492773748588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000491269072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.494669145435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001895396847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.494722226360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053080925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.494725202502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002976142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.494738797030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013594528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.494738828071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.494738846645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.494738875514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.494738876403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.494738876450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.494738876470</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">-447.494738876465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-447.494738876</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.459667850108e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.810766558433e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.365243229617e+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=8623382.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       42862 IEndB=       42862 NGot=   939524096 MDV=   931811749</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   931811749 LenY=   931803564</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=   3916 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.90983437e-01 1.25693672e+00 -3.16849182e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="12">8 8 7 7 7 7 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.069666493 -0.027099950 -0.000025043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068598614 -0.024473939 -0.000034777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009694118 0.021496250 -0.000065407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002307856 -0.015379289 -0.000042539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002786108 -0.017297091 -0.000044720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014853615 -0.001443198 -0.000032397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065188731 0.036759833 0.000105743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061361574 0.027220710 0.000145566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006495043 0.000760091 0.000000007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006788445 0.001566189 -0.000013381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003870102 -0.001068842 -0.005859259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003863824 -0.001040766 0.005866206</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069666493</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025010794</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504255059319</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504408619324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153560004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504363809154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044810170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504412801945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048992791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504415150723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002348778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504432572710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017421987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504432622286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504432623786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504432648524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504432653074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504432653181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504432653207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504432653206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-447.504432653</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.456942675031e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.807926733943e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.352854532052e+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=8623382.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       42862 IEndB=       42862 NGot=   939524096 MDV=   931811749</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   931811749 LenY=   931803564</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=   3916 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="88">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="88">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="88">-18.756562 -18.750313 -14.093056 -14.089277 -14.086219 -14.035679 -10.048470 -10.046268 -1.028628 -0.966369 -0.943608 -0.919620 -0.789044 -0.772689 -0.614869 -0.602706 -0.553892 -0.502663 -0.496409 -0.483457 -0.436838 -0.383152 -0.372606 -0.360548 -0.317885 -0.250489 -0.246570 -0.237996 -0.218462 -0.205368 -0.025412 -0.001876 0.016425 0.018707 0.052902 0.093648 0.097480 0.138317 0.140971 0.176488 0.189915 0.236964 0.239046 0.244842 0.300501 0.305833 0.320382 0.343902 0.354186 0.433666 0.434021 0.457792 0.469000 0.507426 0.511946 0.533807 0.562037 0.579113 0.606339 0.608780 0.647116 0.732425 0.772009 0.782728 0.785200 0.791358 0.838528 0.846090 0.875831 0.908985 0.924753 0.933074 1.047604 1.116706 1.134966 1.319634 1.378704 1.430616 1.635162 1.662015 22.303210 22.388714 31.331095 31.409271 31.439179 31.456794 41.526056 41.531245</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 08:51:23 2018</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N N N N C C H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <list dictRef="x:label">
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="88">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</array>
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                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="88">1.13254 0.85916 0.97921 0.84110 1.03932 1.25740 1.07935 0.23445 0.41835 0.38658 1.13254 0.85917 0.97644 0.84545 1.03669 1.25389 1.08662 0.23933 0.42612 0.39740 1.15917 0.83118 0.82526 0.67237 0.96736 0.90127 1.20721 0.09455 0.11893 0.46110 1.15912 0.83123 0.82683 0.70929 0.85083 0.99919 1.25199 0.05485 0.15802 0.48168 1.15911 0.83125 0.82654 0.70353 0.85559 1.00150 1.24764 0.05395 0.15330 0.47668 1.15924 0.83127 0.83742 0.74556 1.27786 0.81343 0.98745 0.52857 0.13651 0.18460 1.17445 0.81454 0.79133 0.08536 0.87565 0.82707 0.80424 0.07063 0.11593 0.15496 1.17444 0.81453 0.79125 0.08397 0.87672 0.83099 0.80567 0.07361 0.13547 0.16116 0.48274 0.17632 0.48234 0.17597 0.49474 0.18882 0.49474 0.18882</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N N N N C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.227472 -0.253646 -0.238416 -0.323046 -0.309065 -0.501900 0.285841 0.252195 0.340941 0.341686 0.316440 0.316441</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.66497370e-01 1.35433540e+00 1.55403352e-04</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">1.1857 3.4424 0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6409</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.5376 -28.7828 -44.2202</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2330 -0.0054 -0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.6908 17.0641 1.6267 -4.2330 -0.0054 -0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.5905 17.6678 -0.0044 9.1166 16.8890 -0.0019 -0.5891 -7.7422 0.0020 -0.0120</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-709.6650 -273.9349 -43.3400 -0.6263 -0.0224 -24.1628 0.0042 -0.0159 -0.0001 -140.7704 -101.2751 -65.6208 0.0045 -0.0314 -2.2730</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">-447.5044327</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.948E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.752E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.8961234,12.6867416,1.2093819,-3.1471304,-0.0040419,-0.0007224</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C2H4N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4664974 1.3543354 0.0001554</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.36166307"
                        y3="-0.25052908"
                        z3="-0.0000362">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000736370 -0.000004519 -0.000015294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000964253 0.000212064 -0.000014262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000032935 -0.000059648 -0.000023474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000254908 0.000013811 -0.000041724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000392452 -0.000325763 0.000014553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003946 0.000569902 -0.000011017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.001437889 -0.000330108 0.000046753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.001895799 -0.000260765 0.000045693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000064785 0.000147676 0.000014478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000099570 0.000152535 -0.000018109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000049467 -0.000060206 -0.000142703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000048812 -0.000054980 0.000145105</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.41641226"
                        y3="-0.18490138"
                        z3="0.00005487"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.04212257"
                        y3="-0.63396144"
                        z3="0.00005961"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.70705712"
                        y3="1.45516541"
                        z3="-0.00023561"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.71195116"
                        y3="1.48711345"
                        z3="0.00041747"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.06192818"
                        y3="-2.02572537"
                        z3="0.00025112"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.17304701"
                        y3="0.13395982"
                        z3="-0.0002201"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2175985"
                        y3="0.1895465"
                        z3="0.00003064"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.27950875"
                        y3="2.29438401"
                        z3="0.00079764"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.24896855"
                        y3="2.34971755"
                        z3="-0.00056768"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.44012284"
                        y3="-2.42568616"
                        z3="-0.86249001"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.43977289"
                        y3="-2.42548331"
                        z3="0.86323825"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.047</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H4N4O2/c3-6-1(7)4-5-2(6)8/h4-5H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,4,5,3,1,2/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,7.1,8.1/rA:12O1O1NNNNC3C3HHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s4;s5;s6;s6;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239775</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-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">30</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C2H4N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.36166"
                        y3="-0.25053"
                        z3="-0.00004"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.41641"
                        y3="-0.1849"
                        z3="0.00006"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.04212"
                        y3="-0.63396"
                        z3="0.00006"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.70706"
                        y3="1.45517"
                        z3="-0.00024"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.71195"
                        y3="1.48711"
                        z3="0.00042"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.06193"
                        y3="-2.02572"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.17305"
                        y3="0.13396"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2176"
                        y3="0.18955"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.27951"
                        y3="2.29438"
                        z3="0.0008"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.24897"
                        y3="2.34972"
                        z3="-0.00057"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.44012"
                        y3="-2.42569"
                        z3="-0.86249"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.43977"
                        y3="-2.42548"
                        z3="0.86324"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
               </bondArray>
               <formula concise="C2H4N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.047</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/C2H4N4O2/c3-6-1(7)4-5-2(6)8/h4-5H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,4,5,3,1,2/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,7.1,8.1/rA:12O1O1NNNNC3C3HHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s4;s5;s6;s6;/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-30830.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=000239775-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">000239775</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">16 16 14 14 14 14 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">0 0 2 2 2 2 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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">0.001886 0.000473 0.009774 0.003341</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">-6.399400e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">379.4426227770</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">30</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.361663"
                                 y3="-0.250529"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.416412"
                                 y3="-0.184901"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.042123"
                                 y3="-0.633961"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.707057"
                                 y3="1.455165"
                                 z3="-0.000236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.711951"
                                 y3="1.487113"
                                 z3="0.000417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.061928"
                                 y3="-2.025725"
                                 z3="0.000251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.173047"
                                 y3="0.13396"
                                 z3="-0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.217599"
                                 y3="0.189547"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.279509"
                                 y3="2.294384"
                                 z3="0.000798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.248969"
                                 y3="2.349718"
                                 z3="-0.000568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.440123"
                                 y3="-2.425686"
                                 z3="-0.86249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.439773"
                                 y3="-2.425483"
                                 z3="0.863238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C2H4N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.047</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H4N4O2/c3-6-1(7)4-5-2(6)8/h4-5H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,4,5,3,1,2/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,7.1,8.1/rA:12O1O1NNNNC3C3HHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s4;s5;s6;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 4.778526 0.000000 2.434175 2.416382 0.000000 2.376366 3.527871 2.219396 0.000000 3.530794 2.387639 2.224326 1.419368 0.000000 3.004183 2.988683 1.391905 3.564819 3.572473 0.000000 1.249256 3.603594 1.437477 1.400974 2.320397 2.487851 0.000000 3.606215 1.255931 1.435238 2.303495 1.392608 2.498601 2.391292 0.000000 2.765437 4.450470 3.212774 1.015870 2.148860 4.523582 2.163046 3.265867 0.000000 4.449489 2.790559 3.218512 2.150875 1.016109 4.533604 3.282643 2.160399 2.529084 0.000000 3.650362 3.109794 2.027973 4.137694 4.016030 1.023388 3.146047 2.861443 5.097201 4.919515 0.000000 3.650166 3.110047 2.027992 4.137661 4.015837 1.023386 3.146029 2.861559 5.096752 4.919706 1.725728 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C2H4N4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.387637"
                                 y3="0.353895"
                                 z3="-0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.38358"
                                 y3="0.089709"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.03001"
                                 y3="0.637076"
                                 z3="0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.805364"
                                 y3="-1.419103"
                                 z3="-0.000293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.61109"
                                 y3="-1.510009"
                                 z3="0.00036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.10765"
                                 y3="2.026813"
                                 z3="0.000194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.216031"
                                 y3="-0.07967"
                                 z3="-0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.170238"
                                 y3="-0.234583"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.412205"
                                 y3="-2.233801"
                                 z3="0.000741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.111787"
                                 y3="-2.394191"
                                 z3="-0.000625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.502144"
                                 y3="2.410708"
                                 z3="-0.862547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.501786"
                                 y3="2.41052"
                                 z3="0.863181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C2H4N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.047</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H4N4O2/c3-6-1(7)4-5-2(6)8/h4-5H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,4,5,3,1,2/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,7.1,8.1/rA:12O1O1NNNNC3C3HHHH/rB:;;;s4;s3;s1s3s4;s2s3s5;s4;s5;s6;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3663364 2.1407076 1.3188174</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= 1596 NPrTT= 8436 LenC2= 1550 LenP2D= 6016.</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= 88 RedAO= T EigKep= 2.97D-03 NBF= 88</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88</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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12.</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">-447.239709035360</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-446.526903480482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.712805554878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.012171146981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.485267666499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.499861481582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.487690334602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.500511958365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000650476783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504013301028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003501342663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504341153529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000327852501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504431416711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090263182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504432972649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001555938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504436789812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003817163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504436785226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504436855853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504436865295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504436878632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504436879020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504436879018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-447.504436879025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-447.504436879</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.456942349025e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.807926835485e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.352855409261e+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=8623526.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       43006 IEndB=       43006 NGot=   939524096 MDV=   931811605</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   931811605 LenY=   931803420</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=   3916 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=    12.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     13 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=111111111111</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= 939523884 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=8602103.</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= 3916 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 0 Test12= 4.46D-15 2.56D-09 XBig12= 1.26D+02 6.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 36 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 1 Test12= 4.46D-15 2.56D-09 XBig12= 6.58D+01 2.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 2 Test12= 4.46D-15 2.56D-09 XBig12= 2.81D-01 1.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 3 Test12= 4.46D-15 2.56D-09 XBig12= 3.64D-04 3.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 4.46D-15 2.56D-09 XBig12= 1.39D-07 7.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 4.46D-15 2.56D-09 XBig12= 1.03D-11 4.73D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.46D-15 2.56D-09 XBig12= 2.93D-15 9.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 186 with 39 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 52.95 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">69.953 -0.438 61.357 0.002 0.001 27.543</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">146.352 1.321 110.503 0.009 0.000 39.437</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">PT178.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 08:52:16 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-18.75656 -18.75030 -14.09306 -14.08927 -14.08622 -14.03569 -10.04847 -10.04627 -1.02863 -0.96637 -0.94361 -0.91962 -0.78904 -0.77269 -0.61487 -0.60271 -0.55389 -0.50266 -0.49641 -0.48346 -0.43684 -0.38315 -0.37260 -0.36055 -0.31788 -0.25048 -0.24657 -0.23800 -0.21846 -0.20537</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="58">-0.02541 -0.00187 0.01642 0.01870 0.05290 0.09365 0.09748 0.13832 0.14097 0.17649 0.18992 0.23696 0.23905 0.24483 0.30049 0.30588 0.32039 0.34389 0.35419 0.43366 0.43402 0.45779 0.46900 0.50741 0.51195 0.53380 0.56203 0.57910 0.60635 0.60876 0.64711 0.73242 0.77204 0.78273 0.78520 0.79137 0.83853 0.84608 0.87584 0.90898 0.92475 0.93307 1.04761 1.11672 1.13495 1.31964 1.37872 1.43063 1.63515 1.66200 22.30321 22.38871 31.33109 31.40927 31.43917 31.45680 41.52606 41.53125</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N N N N C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="12">-0.227499 -0.253649 -0.238483 -0.323042 -0.309082 -0.501902 0.285924 0.252214 0.340939 0.341684 0.316446 0.316448</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">O O N N N N C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.227499 -0.253649 -0.238483 0.017898 0.032602 0.130992 0.285924 0.252214</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.09743522e-01 -1.37250328e+00 1.56061623e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.99534094e+01 -4.37760413e-01 6.13566163e+01 2.35326972e-03 6.68894083e-04 2.75434712e+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">-435.0024 -9.9081 0.0005 0.0007 0.0009 6.4699 9.8200 122.5397 192.1461</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="30">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="30">-435.0022 122.5271 192.1425 229.0563 270.5772 330.6522 336.4642 345.3647 532.3532 595.4184 607.9035 664.0256 706.3148 739.6487 751.3423 1028.4838 1064.8804 1124.2767 1241.9736 1268.3194 1316.1797 1385.7397 1398.3837 1655.5831 1690.5454 1742.0312 3466.1607 3601.7352 3633.0411 3644.9906</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="30">1.5021 8.1005 1.6363 1.6724 3.2643 1.2647 2.5038 11.8644 1.7736 5.9179 5.0424 9.9051 10.6204 9.1455 5.8588 6.5796 2.4623 4.0731 8.8694 1.1903 1.6341 7.4891 1.7851 1.2861 4.6891 7.0909 1.0415 1.1043 1.0823 1.0841</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="30">0.1675 0.0717 0.0356 0.0517 0.1408 0.0815 0.1670 0.8338 0.2962 1.2361 1.0979 2.5732 3.1217 2.9479 1.9486 4.1006 1.6451 3.0334 8.0607 1.1281 1.6679 8.4731 2.0567 2.0769 7.8957 12.6784 7.3724 8.4401 8.4167 8.4864</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="30">0.4283 1.2836 0.1282 67.3757 30.4218 369.2667 3.7896 11.6815 143.9596 9.8966 46.1418 1.4986 21.8374 21.3258 4.2582 7.8283 82.6337 27.0712 60.9183 0.3684 0.4091 53.9178 3.9964 89.4971 781.6410 103.7690 4.5036 13.5671 33.2923 142.1318</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="12">8 8 7 7 7 7 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1080">0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.70 0.00 0.00 0.68 0.03 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.37 0.00 0.00 0.38 0.00 0.00 -0.13 0.00 0.00 -0.26 0.00 0.00 -0.24 0.00 0.00 -0.28 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.26 0.00 0.00 0.33 0.10 -0.10 -0.37 -0.10 0.10 -0.37 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 -0.25 -0.61 -0.23 0.06 0.61 0.23 0.06 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.22 0.00 0.00 -0.14 0.55 -0.11 -0.36 -0.55 0.11 -0.36 0.09 -0.11 0.00 0.11 0.18 0.00 0.04 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.30 -0.01 0.00 0.05 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.60 -0.23 0.03 -0.60 -0.23 -0.03 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.62 0.00 0.00 -0.77 0.06 0.04 -0.03 -0.06 -0.04 -0.03 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.00 -0.23 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.78 0.00 0.00 -0.49 0.11 0.00 -0.05 -0.11 0.00 -0.05 -0.27 0.49 0.00 0.17 0.44 0.00 0.01 -0.25 0.00 0.04 -0.16 0.00 -0.04 -0.16 0.00 0.11 -0.29 0.00 -0.04 -0.08 0.00 0.03 -0.08 0.00 -0.01 -0.20 0.00 0.00 -0.18 0.01 0.09 -0.28 0.01 0.09 -0.28 -0.01 -0.06 0.03 0.00 0.02 -0.06 0.00 0.03 0.00 0.00 -0.03 -0.05 0.00 -0.02 -0.01 0.00 0.15 0.15 0.00 -0.02 -0.02 0.00 0.04 0.01 0.00 -0.04 -0.06 0.00 -0.09 0.03 0.00 -0.61 -0.28 0.10 -0.61 -0.28 -0.10 0.20 0.21 0.00 -0.17 -0.12 0.00 0.13 -0.09 0.00 -0.08 -0.09 0.00 -0.14 0.21 0.00 -0.07 -0.15 0.00 0.27 -0.11 0.00 -0.05 0.16 0.00 -0.43 -0.36 0.00 -0.29 0.29 0.00 -0.14 -0.22 0.01 -0.14 -0.22 -0.01 0.17 -0.05 0.00 -0.24 0.14 0.00 -0.08 -0.13 0.00 0.09 0.18 0.00 0.05 -0.06 0.00 0.18 -0.07 0.00 0.06 0.13 0.00 -0.24 -0.12 0.00 0.16 0.23 0.00 0.38 -0.25 0.00 -0.32 -0.30 0.09 -0.32 -0.30 -0.09 0.00 0.00 -0.17 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 0.60 0.00 0.00 -0.57 0.00 0.00 -0.11 0.00 0.00 0.11 -0.29 -0.04 0.10 0.29 0.04 0.10 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.34 0.00 0.00 0.12 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 -0.55 0.00 0.00 -0.58 0.00 0.00 0.21 0.00 0.00 0.21 0.00 -0.19 -0.07 0.00 0.19 -0.07 -0.20 -0.10 0.00 -0.21 0.08 0.00 -0.13 -0.01 0.00 0.36 -0.22 0.00 0.34 0.26 0.00 -0.04 0.01 0.00 -0.03 -0.28 0.00 -0.06 0.25 0.00 0.30 -0.28 0.00 0.28 0.31 0.00 -0.10 -0.02 0.01 -0.10 -0.02 -0.01 0.13 0.11 0.00 -0.11 0.09 0.00 -0.02 0.12 0.00 0.07 -0.26 0.00 -0.05 -0.26 0.00 -0.07 0.32 0.00 0.15 -0.10 0.00 -0.12 -0.11 0.00 -0.01 -0.34 0.00 0.02 -0.31 0.00 0.15 0.43 -0.05 0.15 0.43 0.05 -0.18 -0.02 0.00 -0.19 0.01 0.00 0.55 0.09 0.00 0.00 0.08 0.00 -0.01 -0.12 0.00 -0.08 -0.02 0.00 -0.05 -0.06 0.00 -0.06 0.06 0.00 0.39 0.37 0.00 0.38 -0.35 0.00 0.03 -0.09 -0.06 0.04 -0.09 0.06 0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.21 -0.06 0.00 -0.19 -0.06 0.00 0.01 -0.05 0.00 -0.05 0.12 0.00 0.03 0.09 0.00 0.58 0.19 0.00 -0.68 0.20 0.00 -0.01 -0.06 0.01 -0.01 -0.06 -0.01 -0.02 -0.03 0.00 -0.03 0.03 0.00 0.15 0.04 0.00 0.03 -0.18 0.00 0.08 0.15 0.00 -0.01 -0.01 0.00 -0.11 0.29 0.00 -0.07 -0.27 0.00 -0.45 -0.54 0.00 -0.31 0.38 0.00 0.04 -0.02 -0.02 0.04 -0.02 0.02 -0.12 -0.02 0.00 0.11 0.00 0.00 0.07 -0.21 0.00 0.23 0.26 0.00 -0.25 0.27 0.00 -0.04 0.21 0.00 0.12 -0.29 0.00 -0.13 -0.38 0.00 0.13 0.19 0.00 -0.30 0.31 0.00 0.09 0.22 -0.06 0.09 0.22 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.68 0.19 -0.03 -0.68 0.19 0.04 0.03 0.00 -0.04 0.03 0.00 0.01 -0.05 0.00 -0.13 -0.02 0.00 0.13 0.00 0.00 -0.01 0.03 0.00 0.00 -0.05 0.00 0.01 -0.05 0.00 0.50 0.46 0.00 -0.57 0.40 0.00 0.03 0.03 -0.02 0.03 0.03 0.02 -0.02 0.02 0.00 0.01 0.03 0.00 -0.07 0.55 0.00 0.04 0.06 0.00 0.00 -0.01 0.00 0.08 -0.27 0.00 0.09 -0.24 0.00 -0.05 -0.23 0.00 0.02 0.06 0.00 -0.40 0.21 0.00 -0.28 -0.11 0.21 -0.28 -0.11 -0.21 -0.05 -0.02 0.00 -0.06 0.01 0.00 0.01 -0.03 0.00 0.05 0.14 0.00 0.07 -0.13 0.00 -0.01 0.02 0.00 0.05 -0.01 0.00 0.06 0.04 0.00 -0.63 -0.35 0.00 -0.61 0.23 0.00 0.02 0.01 -0.02 0.02 0.01 0.02 -0.05 -0.02 0.00 -0.03 0.01 0.00 0.01 -0.04 0.00 -0.02 -0.02 0.00 -0.01 0.01 0.00 0.02 -0.05 0.00 0.09 0.05 0.00 0.05 -0.01 0.00 0.06 0.04 0.00 0.04 -0.02 0.00 -0.23 0.55 0.35 -0.23 0.55 -0.35 0.11 0.04 0.00 0.21 -0.06 0.00 0.09 -0.03 0.00 0.04 0.03 0.00 0.08 -0.06 0.00 0.01 -0.04 0.00 -0.20 -0.08 0.00 -0.40 0.15 0.00 -0.17 -0.11 0.00 -0.29 0.13 0.00 -0.21 0.39 0.27 -0.21 0.39 -0.27 -0.25 -0.10 0.00 0.17 -0.04 0.00 -0.04 0.02 0.00 -0.07 -0.06 0.00 0.05 -0.04 0.00 0.00 0.02 0.00 0.48 0.20 0.00 -0.33 0.10 0.00 0.26 0.16 0.00 -0.17 0.07 0.00 0.13 -0.35 -0.21 0.13 -0.35 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.23 -0.26 0.61 0.23 -0.26 -0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.26 -0.59 0.27 -0.26 -0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.27 -0.37 0.00 0.43 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.52 -0.72 0.00 -0.22 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                     </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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="12">8 8 7 7 7 7 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="12">15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">116.03343</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">536.11434 843.05827 1368.45423</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99944 -0.0336 5.0E-5 0.0336 0.99944 -3.0E-5 -5.0E-5 4.0E-5 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">0.16156 0.10274 0.06329</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.36634 2.14071 1.31882</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">213450.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="29">176.29 276.45 329.56 389.30 475.73 484.10 496.90 765.94 856.67 874.64 955.38 1016.23 1064.19 1081.01 1479.76 1532.12 1617.58 1786.92 1824.83 1893.69 1993.77 2011.96 2382.01 2432.31 2506.39 4987.03 5182.09 5227.13 5244.32</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.081299</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.088591</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.089535</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.049865</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-447.423138</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-447.415846</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-447.414902</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-447.454572</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">55.591</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">26.242</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">83.492</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">40.161</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        x3="0.439773"
                        y3="-2.425483"
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                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
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                        inline="InChI=1S/C2H4N4O2/c3-6-1(7)4-5-2(6)8/h4-5H,3H2">
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         </module>
      </module>
   </module>
</module>
