<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231880</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.80605"
                        y3="1.02971"
                        z3="-0.71933"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.68612"
                        y3="0.75974"
                        z3="1.03695"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.95715"
                        y3="-0.8348"
                        z3="0.04259"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.41724"
                        y3="-0.8486"
                        z3="-0.07599"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.79946"
                        y3="-0.94932"
                        z3="-0.0295"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8004"
                        y3="-0.08617"
                        z3="-0.25173"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.25678"
                        y3="-0.12398"
                        z3="0.00826"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.64057"
                        y3="-0.2290"
                        z3="0.3394"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.90718"
                        y3="-1.60445"
                        z3="0.70594"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.40494"
                        y3="-1.85102"
                        z3="-0.26852"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.21966"
                        y3="0.71794"
                        z3="-0.71225"/>
                  <atom elementType="H"
                        id="a12"
                        x3="4.04004"
                        y3="-0.82405"
                        z3="-0.32748"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.53648"
                        y3="0.29166"
                        z3="0.99038"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.81232"
                        y3="-1.51546"
                        z3="-0.86307"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.68438"
                        y3="-0.49531"
                        z3="0.17275"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <formula concise="C3H7N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.051</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/C3H7N3O2/c1-5-3(8)6-2(4)7/h5-6H,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:2.3,3.3,7.1,8.1/rA:15O1O1NNNC3CC3HHHHHHH/rB:;;;;s1s3s4;s3;s2s4s5;s3;s4;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11335.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=000231880.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231880</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">16 16 14 14 14 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">0 0 2 2 2 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 3 3 4 4 4 5 5 5 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">6 8 6 7 9 6 8 10 8 14 15 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.2099 1.2109 1.409 1.4817 1.0173 1.4474 1.4328 1.0208 1.4135 1.0077 1.0149 1.1088 1.1029 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">6 6 7 6 6 8 8 8 14 1 1 3 3 3 3 11 11 12 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">7 9 9 8 10 10 14 15 15 3 4 4 11 12 13 12 13 13 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">117.4112 119.8596 114.9066 121.7144 118.9626 119.3152 120.8394 115.7775 113.8917 124.5374 122.4593 112.6706 110.4853 108.994 112.5029 107.9355 107.524 109.2876 123.5198 122.385 113.8267</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">7 7 9 9 6 6 6 9 9 9 8 8 10 10 6 6 10 10 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">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="22">6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="22">1 4 1 4 11 12 13 11 12 13 1 3 1 3 2 5 2 5 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="22">11.5332 -174.9697 159.1778 -27.3251 -28.9304 -147.3718 91.2478 -178.1522 63.4064 -57.974 -38.0889 148.2591 140.8893 -32.7626 -29.2411 156.594 151.7842 -22.3808 155.5763 -30.184 11.268 -174.4923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 1953 NPrTT= 10059 LenC2= 1868 LenP2D= 6855.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 94 RedAO= T EigKep= 6.60D-03 NBF= 94</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 67</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="39">0.00068 0.00510 0.01014 0.01158 0.01264 0.01516 0.01558 0.01783 0.05159 0.05428 0.07108 0.07579 0.14943 0.15674 0.15921 0.15943 0.15999 0.16207 0.16367 0.21139 0.22929 0.24601 0.25010 0.25139 0.27766 0.32953 0.33353 0.33533 0.33984 0.37706 0.39537 0.42575 0.44071 0.44324 0.44849 0.45568 0.47308 0.82592 0.99393</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.29295386D-08.</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">0.00204515 0.00000265 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000230 0.00000116 0.00000116</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="57">2.37391 2.37069 2.63665 2.77276 1.92907 2.70428 2.69336 1.93195 2.64175 1.92487 1.92382 2.08161 2.08864 2.09065 2.11298 2.07981 2.06950 2.16527 2.06025 2.05765 2.14055 2.03293 2.07019 2.16671 2.16334 1.95214 1.87690 1.93947 1.94851 1.90630 1.88755 1.90389 2.17323 2.15199 1.95691 -0.04806 3.04723 2.87220 -0.31570 -0.15417 -2.23965 1.91368 -3.07570 1.12200 -1.00786 -0.50554 2.68224 2.63976 -0.45564 -0.44375 2.74583 2.69414 -0.39947 2.79826 -0.39064 -0.04045 3.05384</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="57">-0.00006 0.00001 -0.00002 0.00002 -0.00002 0.00005 -0.00006 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="57">-0.00011 -0.00004 0.00001 0.00005 -0.00003 0.00000 -0.00020 0.00001 0.00004 -0.00005 -0.00004 0.00006 0.00000 -0.00007 -0.00010 -0.00021 0.00006 0.00006 -0.00017 0.00011 -0.00033 -0.00005 -0.00012 0.00010 -0.00005 -0.00004 0.00013 0.00006 -0.00009 -0.00010 0.00001 -0.00001 -0.00014 0.00006 0.00006 0.00001 0.00001 -0.00128 -0.00127 0.00315 0.00316 0.00319 0.00446 0.00447 0.00450 -0.00145 -0.00146 -0.00177 -0.00178 -0.00075 -0.00029 -0.00043 0.00003 -0.00162 -0.00208 0.00029 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="57">0.00003 0.00007 -0.00006 0.00001 -0.00002 0.00015 -0.00008 0.00001 -0.00006 -0.00001 0.00001 -0.00008 0.00005 0.00003 0.00031 -0.00005 -0.00002 -0.00022 -0.00004 0.00026 0.00011 0.00001 0.00009 0.00017 -0.00018 0.00002 -0.00025 0.00025 0.00010 0.00002 -0.00001 -0.00011 -0.00018 -0.00005 0.00023 -0.00066 -0.00051 0.00060 0.00075 0.00181 0.00180 0.00169 0.00056 0.00055 0.00044 -0.00088 -0.00104 -0.00166 -0.00182 -0.00042 -0.00046 0.00035 0.00031 0.00068 0.00071 -0.00011 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="57">-0.00008 0.00003 -0.00005 0.00006 -0.00006 0.00016 -0.00028 0.00002 -0.00002 -0.00006 -0.00003 -0.00001 0.00005 -0.00004 0.00020 -0.00025 0.00005 -0.00016 -0.00021 0.00037 -0.00022 -0.00004 -0.00003 0.00026 -0.00023 -0.00002 -0.00012 0.00031 0.00001 -0.00009 0.00000 -0.00012 -0.00032 0.00001 0.00029 -0.00065 -0.00050 -0.00067 -0.00052 0.00496 0.00496 0.00488 0.00502 0.00502 0.00494 -0.00234 -0.00250 -0.00343 -0.00360 -0.00117 -0.00075 -0.00008 0.00034 -0.00094 -0.00137 0.00018 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="57">2.37383 2.37072 2.63659 2.77282 1.92901 2.70444 2.69308 1.93196 2.64173 1.92480 1.92379 2.08160 2.08869 2.09061 2.11318 2.07955 2.06955 2.16511 2.06004 2.05803 2.14033 2.03289 2.07015 2.16698 2.16311 1.95212 1.87677 1.93978 1.94852 1.90621 1.88754 1.90378 2.17291 2.15200 1.95720 -0.04871 3.04674 2.87153 -0.31621 -0.14921 -2.23469 1.91856 -3.07068 1.12702 -1.00292 -0.50788 2.67974 2.63633 -0.45924 -0.44492 2.74507 2.69406 -0.39913 2.79731 -0.39200 -0.04027 3.05360</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">0.000071 0.000025 0.007269 0.002045</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.752964e-07</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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 3 3 4 4 4 5 5 5 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">6 8 6 7 9 6 8 10 8 14 15 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.2562 1.2545 1.3953 1.4673 1.0208 1.431 1.4253 1.0223 1.398 1.0186 1.018 1.1015 1.1053 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">6 6 7 6 6 8 8 8 14 1 1 3 3 3 3 11 11 12 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">7 9 9 8 10 10 14 15 15 3 4 4 11 12 13 12 13 13 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">121.0647 119.1642 118.5738 124.0609 118.0439 117.8949 122.6446 116.4784 118.6129 124.1436 123.9502 111.8493 107.5382 111.1233 111.6416 109.223 108.1485 109.085 124.5171 123.3 112.1227</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">7 7 9 9 6 6 6 9 9 9 8 8 10 10 6 6 10 10 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">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="21">6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="21">1 4 1 4 11 12 13 11 12 13 1 3 1 3 2 5 2 5 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="21">-2.7537 174.5935 164.5647 -18.088 -8.8331 -128.3225 109.6456 -176.2245 64.286 -57.7459 -28.9655 153.6812 151.2473 -26.1061 -25.4249 157.3243 154.3627 -22.8882 160.3282 -22.3819 -2.3179</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.806053"
                                 y3="1.029709"
                                 z3="-0.719328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.686124"
                                 y3="0.759741"
                                 z3="1.036946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.95715"
                                 y3="-0.834795"
                                 z3="0.042594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.417244"
                                 y3="-0.848602"
                                 z3="-0.075986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.799463"
                                 y3="-0.949323"
                                 z3="-0.0295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.800399"
                                 y3="-0.086165"
                                 z3="-0.251733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.256779"
                                 y3="-0.12398"
                                 z3="0.008261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.640568"
                                 y3="-0.229004"
                                 z3="0.3394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.907176"
                                 y3="-1.604445"
                                 z3="0.705939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.404935"
                                 y3="-1.851022"
                                 z3="-0.26852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.219663"
                                 y3="0.717935"
                                 z3="-0.712253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="4.04004"
                                 y3="-0.824045"
                                 z3="-0.327481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.536483"
                                 y3="0.291662"
                                 z3="0.990383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.812324"
                                 y3="-1.515457"
                                 z3="-0.863068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.684383"
                                 y3="-0.49531"
                                 z3="0.172747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C3H7N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H7N3O2/c1-5-3(8)6-2(4)7/h5-6H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:2.3,3.3,7.1,8.1/rA:15O1O1NNNC3CC3HHHHHHH/rB:;;;;s1s3s4;s3;s2s4s5;s3;s4;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.060772 0.000000 2.319898 4.099357 0.000000 2.332037 2.331403 2.377393 0.000000 4.170393 2.301680 4.758538 2.384800 0.000000 1.209897 2.925585 1.408953 1.447360 3.708562 0.000000 2.804718 5.125568 1.481713 3.745747 6.112339 2.470391 0.000000 2.948087 1.210893 3.660417 1.432818 1.413501 2.515584 4.909653 0.000000 3.191023 4.314017 1.017293 2.566249 4.808587 2.108854 2.121311 3.822653 0.000000 3.157266 3.187753 2.590165 1.020817 2.569816 2.137249 4.058008 2.127745 2.521156 0.000000 2.433673 5.208473 2.138856 4.010731 6.282975 2.590655 1.108756 5.062066 3.021149 4.464768 0.000000 3.748149 6.095818 2.115538 4.464441 6.847137 3.323474 1.102865 5.750488 2.495213 4.562451 1.788511 0.000000 3.305007 5.243748 2.159051 4.250800 6.536392 3.028492 1.102523 5.243732 2.516102 4.659475 1.783551 1.798649 0.000000 4.426193 3.170947 4.902184 2.607796 1.007725 3.932985 6.287244 2.115160 4.974272 2.502322 6.433945 6.907952 6.856261 0.000000 4.825505 2.512973 5.653237 3.295585 1.014946 4.523367 6.953033 2.067818 5.725383 3.575955 7.065482 7.747581 7.309498 1.695317 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.4606977 1.0429859 0.9637006</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-10.03602 -10.03361 -9.92885 -0.99576 -0.97837 -0.86131 -0.84176 -0.81309 -0.64877 -0.58038 -0.53334 -0.52351 -0.50368 -0.46011 -0.42518 -0.39800 -0.38203 -0.36827 -0.36007 -0.35085 -0.34544 -0.24574 -0.23673 -0.22889 -0.21840 -0.21562</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="63">-0.02852 0.01095 0.03686 0.06419 0.09129 0.09526 0.11002 0.13014 0.14656 0.16787 0.17896 0.19608 0.22077 0.23114 0.25456 0.26241 0.27775 0.29218 0.30788 0.34189 0.35244 0.35698 0.37161 0.45399 0.48763 0.49727 0.51598 0.52624 0.53973 0.55052 0.57677 0.59045 0.62352 0.71550 0.74256 0.74701 0.77870 0.81962 0.82659 0.84014 0.84377 0.86662 0.89742 0.92332 0.96570 1.03121 1.04720 1.05340 1.07932 1.09539 1.26236 1.33178 1.40423 1.61598 1.69235 22.34359 22.40235 22.53947 31.42830 31.44048 31.47868 41.52741 41.54943</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="94">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="94">-18.74074 -18.73685 -14.03131 -14.03011 -14.01950 -10.03602 -10.03361 -9.92885 -0.99576 -0.97837 -0.86131 -0.84176 -0.81309 -0.64877 -0.58038 -0.53334 -0.52351 -0.50368 -0.46011 -0.42518 -0.39800 -0.38203 -0.36827 -0.36007 -0.35085 -0.34544 -0.24574 -0.23673 -0.22889 -0.21840 -0.21562 -0.02852 0.01095 0.03686 0.06419 0.09129 0.09526 0.11002 0.13014 0.14656 0.16787 0.17896 0.19608 0.22077 0.23114 0.25456 0.26241 0.27775 0.29218 0.30788 0.34189 0.35244 0.35698 0.37161 0.45399 0.48763 0.49727 0.51598 0.52624 0.53973 0.55052 0.57677 0.59045 0.62352 0.71550 0.74256 0.74701 0.77870 0.81962 0.82659 0.84014 0.84377 0.86662 0.89742 0.92332 0.96570 1.03121 1.04720 1.05340 1.07932 1.09539 1.26236 1.33178 1.40423 1.61598 1.69235 22.34359 22.40235 22.53947 31.42830 31.44048 31.47868 41.52741 41.54943</array>
                     <matrix cols="94"
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                             dictRef="g:orbitalcoeff"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="94">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="94">1.13245 0.85924 0.97491 0.82772 1.30171 1.07054 1.04144 0.42809 0.21803 0.34675 1.13244 0.85925 0.97441 0.82558 1.30643 1.06655 1.04182 0.43163 0.24877 0.31640 1.15921 0.83119 0.82780 0.70935 0.93686 1.02182 1.13362 0.11649 0.25764 0.39886 1.15915 0.83121 0.82117 0.71630 0.95249 0.97317 1.19327 0.18184 0.17769 0.50137 1.15918 0.83127 0.83026 0.72977 0.95698 1.08907 1.08528 0.20771 0.37700 0.35982 1.17448 0.81445 0.79434 0.13329 0.84648 0.85404 0.79785 0.07171 0.06681 0.13856 1.17425 0.81447 0.73233 0.69524 0.79875 0.92356 0.96175 0.09902 0.18419 0.22527 1.17450 0.81446 0.79553 0.13342 0.84587 0.83768 0.80989 0.12126 0.08656 0.12167 0.49850 0.20294 0.49291 0.19915 0.50196 0.22398 0.51285 0.26150 0.51249 0.25425 0.50118 0.19920 0.49260 0.17377</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5825 -5.5610 -0.8495</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6556</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-31.4793 -46.6768 -49.6229</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1775 8.0356 0.5539</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.1137 -4.0838 -7.0299 2.1775 8.0356 0.5539</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.9661 14.5519 -6.9649 -2.0045 -1.9987 -10.3498 -1.8331 5.2620 -3.8634 -5.3055</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-953.8719 -192.7531 -115.1525 -1.4572 71.0325 -24.7899 2.4954 51.5622 -2.6928 -236.9793 -221.4265 -53.8275 5.9869 35.2247 -0.0470</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="0.828236"
                                 y3="1.200153"
                                 z3="-0.57652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.859053"
                                 y3="0.939489"
                                 z3="0.854503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.919964"
                                 y3="-0.737882"
                                 z3="0.161379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.415456"
                                 y3="-0.738106"
                                 z3="-0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.741022"
                                 y3="-0.994795"
                                 z3="-0.112176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.790288"
                                 y3="0.017148"
                                 z3="-0.155631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.270489"
                                 y3="-0.200146"
                                 z3="-0.038196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.68852"
                                 y3="-0.161322"
                                 z3="0.277488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.810213"
                                 y3="-1.589716"
                                 z3="0.713106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.360962"
                                 y3="-1.75476"
                                 z3="-0.094699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.172285"
                                 y3="0.746201"
                                 z3="-0.593334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.896037"
                                 y3="-0.900651"
                                 z3="-0.620932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.770204"
                                 y3="0.015605"
                                 z3="0.924974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.634167"
                                 y3="-1.721274"
                                 z3="-0.818115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.679833"
                                 y3="-0.683044"
                                 z3="0.128354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="C3H7N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H7N3O2/c1-5-3(8)6-2(4)7/h5-6H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:2.3,3.3,7.1,8.1/rA:15O1O1NNNC3CC3HHHHHHH/rB:;;;;s1s3s4;s3;s2s4s5;s3;s4;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.055699 0.000000 2.343575 4.192251 0.000000 2.373588 2.373090 2.341113 0.000000 4.215805 2.335336 4.676069 2.342292 0.000000 1.256219 2.981627 1.395253 1.431045 3.673700 0.000000 2.866222 5.329905 1.467280 3.725173 6.064256 2.492469 0.000000 2.986135 1.254517 3.656099 1.425263 1.397954 2.522684 4.969199 0.000000 3.226574 4.458743 1.020818 2.487958 4.663557 2.092119 2.151225 3.804104 0.000000 3.221467 3.225561 2.510426 1.022343 2.498507 2.113941 3.950627 2.107126 2.322453 0.000000 2.387660 5.239080 2.083363 3.927462 6.183023 2.529231 1.101542 5.020892 3.003088 4.357439 0.000000 3.718433 6.219653 2.131518 4.358751 6.657194 3.271778 1.105259 5.704475 2.570045 4.373610 1.799083 0.000000 3.508961 5.705003 2.138740 4.352785 6.670281 3.169796 1.106327 5.499837 2.542343 4.608737 1.787886 1.801439 0.000000 4.536666 3.236991 4.760943 2.560404 1.018596 3.897165 6.147119 2.127920 4.702602 2.385773 6.312990 6.584517 6.860836 0.000000 4.936190 2.544631 5.600163 3.267435 1.018043 4.533531 6.969068 2.063920 5.595051 3.494744 7.036697 7.615943 7.525009 1.751325 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.2910552 1.0511213 0.9388192</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 1953 NPrTT= 10059 LenC2= 1868 LenP2D= 6860.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 94 RedAO= T EigKep= 6.64D-03 NBF= 94</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-432.453570092387</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.209568158585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.244001933802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.634836071267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.425267912682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.712643411839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077807340572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.723813139806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011169727967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.725855509454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002042369648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.726037836186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182326733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.726055044990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017208804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.726060229291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005184300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.726005435119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000054794171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.726005355197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000079922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.726005499356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.726005514726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.726005519332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.726005519786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.726005519786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.726005519792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-432.726005520</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">4.310768737934e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.763558861805e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.250624387666e+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=10932113.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46216 IEndB=       46216 NGot=   402653184 MDV=   392636624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   392636624 LenY=   392627347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   4465 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.29170573e-01 -2.18786720e+00 -3.34212735e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">8 8 7 7 7 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002345046 0.063235238 -0.020601387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001240810 0.056594101 0.034765018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002255396 0.016799480 0.002013729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001085365 -0.001454508 0.000530331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007495511 0.004992800 -0.002733337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004872276 -0.066478895 0.017018290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002431418 -0.003406598 -0.009034656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000719427 -0.054180135 -0.028427687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005218813 -0.004156923 0.001417628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000180172 -0.001102780 0.000254476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004168382 -0.004907405 0.003017054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001795048 -0.000174753 0.000728107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000399634 0.000535553 0.003095223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003706925 -0.009171341 -0.009309510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002504810 0.002876168 0.007266720</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066478895</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020091645</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735595320718</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735645737326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050416608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735645069474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000667852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735645970042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000900568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735645991480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735645999714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735646000376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735646000448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735646000448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735646000450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-432.735646000</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.308270110322e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.759545120314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.232295901557e+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=10932113.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46216 IEndB=       46216 NGot=   402653184 MDV=   392636624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   392636624 LenY=   392627347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   4465 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="94">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94</array>
                     <array dataType="xsd:string" dictRef="x:label" size="94">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="94">-18.734349 -18.733589 -14.040154 -14.032910 -14.026210 -10.037967 -10.033448 -9.930262 -0.973434 -0.951056 -0.864317 -0.844115 -0.815703 -0.657194 -0.586495 -0.538618 -0.525811 -0.510851 -0.467320 -0.428543 -0.401442 -0.377986 -0.365324 -0.355507 -0.344164 -0.340948 -0.241997 -0.234212 -0.224848 -0.213841 -0.207833 -0.032823 0.013554 0.025835 0.058415 0.084592 0.095416 0.108565 0.126555 0.144120 0.164631 0.173704 0.189681 0.216856 0.230979 0.246657 0.260852 0.278202 0.291966 0.305927 0.346570 0.349047 0.364624 0.377435 0.446844 0.468982 0.494018 0.510371 0.510745 0.525223 0.547723 0.566075 0.588555 0.615097 0.721560 0.750538 0.762351 0.771869 0.812421 0.816511 0.843467 0.855510 0.862202 0.903060 0.913645 0.972650 1.042804 1.046313 1.070157 1.099775 1.109208 1.255041 1.312552 1.392636 1.626638 1.692780 22.329846 22.394893 22.538634 31.419484 31.437537 31.469812 41.531421 41.552435</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="94">29.117564 29.117542 22.045343 22.047053 22.046727 15.961413 15.960980 15.958435 2.305651 2.533014 2.262037 2.111636 2.033728 1.601709 1.757785 1.707315 1.467515 1.480466 1.546265 1.461774 1.244707 1.420057 1.843600 2.324993 1.745932 1.609758 1.913399 2.102220 2.097019 2.153947 2.433921 2.186691 2.244802 1.399868 1.493715 1.521188 1.534908 1.321222 1.433219 1.092542 2.171920 1.076235 1.753729 1.533091 1.375507 1.526518 1.464069 1.727317 1.829920 1.463607 1.738101 2.065944 2.632191 1.940366 2.694161 2.649078 2.502354 2.488292 2.481967 3.003540 2.417936 2.179503 2.074090 2.131082 2.604493 2.600605 2.698430 2.717704 2.871143 2.818911 2.713224 2.894830 2.915167 2.978663 3.147988 2.870590 2.587866 2.656323 2.558489 2.587373 2.626852 3.350800 3.564799 3.841565 5.070835 5.127140 57.396851 57.395675 57.392557 80.073150 80.075228 80.076537 105.849178 105.845134</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.308270110322D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT551.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T21:59:15.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N N N C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.200874 -0.203274 -0.392843 -0.507661 -0.626341 0.307971 -0.608837 0.259164 0.298557 0.307943 0.274062 0.225645 0.233251 0.299617 0.333621</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-10.03797 -10.03345 -9.93026 -0.97343 -0.95106 -0.86432 -0.84411 -0.81570 -0.65719 -0.58649 -0.53862 -0.52581 -0.51085 -0.46732 -0.42854 -0.40144 -0.37799 -0.36532 -0.35551 -0.34416 -0.34095 -0.24200 -0.23421 -0.22485 -0.21384 -0.20783</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="63">-0.03282 0.01355 0.02584 0.05842 0.08459 0.09542 0.10856 0.12656 0.14412 0.16463 0.17370 0.18968 0.21686 0.23098 0.24666 0.26085 0.27820 0.29197 0.30593 0.34657 0.34905 0.36462 0.37743 0.44684 0.46898 0.49402 0.51037 0.51075 0.52522 0.54772 0.56608 0.58855 0.61510 0.72156 0.75054 0.76235 0.77187 0.81242 0.81651 0.84347 0.85551 0.86220 0.90306 0.91365 0.97265 1.04280 1.04631 1.07016 1.09977 1.10921 1.25504 1.31255 1.39264 1.62664 1.69278 22.32985 22.39489 22.53863 31.41948 31.43754 31.46981 41.53142 41.55243</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="94">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="94">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="94">-18.73435 -18.73359 -14.04015 -14.03291 -14.02621 -10.03797 -10.03345 -9.93026 -0.97343 -0.95106 -0.86432 -0.84411 -0.81570 -0.65719 -0.58649 -0.53862 -0.52581 -0.51085 -0.46732 -0.42854 -0.40144 -0.37799 -0.36532 -0.35551 -0.34416 -0.34095 -0.24200 -0.23421 -0.22485 -0.21384 -0.20783 -0.03282 0.01355 0.02584 0.05842 0.08459 0.09542 0.10856 0.12656 0.14412 0.16463 0.17370 0.18968 0.21686 0.23098 0.24666 0.26085 0.27820 0.29197 0.30593 0.34657 0.34905 0.36462 0.37743 0.44684 0.46898 0.49402 0.51037 0.51075 0.52522 0.54772 0.56608 0.58855 0.61510 0.72156 0.75054 0.76235 0.77187 0.81242 0.81651 0.84347 0.85551 0.86220 0.90306 0.91365 0.97265 1.04280 1.04631 1.07016 1.09977 1.10921 1.25504 1.31255 1.39264 1.62664 1.69278 22.32985 22.39489 22.53863 31.41948 31.43754 31.46981 41.53142 41.55243</array>
                        <matrix cols="94"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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>
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                           <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>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="94">1.13253 0.85917 0.97717 0.84925 1.29697 1.03049 1.05090 0.44428 0.23042 0.36985 1.13254 0.85917 0.97816 0.84592 1.29808 1.03641 1.04309 0.43886 0.24899 0.34966 1.15914 0.83129 0.82179 0.69270 0.94587 1.02160 1.14687 0.11213 0.24970 0.42119 1.15914 0.83121 0.82331 0.70896 0.95867 0.96739 1.19882 0.16731 0.15912 0.51088 1.15912 0.83136 0.82394 0.72193 0.97123 1.06017 1.11196 0.22381 0.33041 0.40864 1.17451 0.81451 0.79371 0.12095 0.83945 0.85367 0.78983 0.08065 0.05756 0.14277 1.17424 0.81447 0.73245 0.69314 0.78921 0.94693 0.95356 0.08470 0.19761 0.21068 1.17453 0.81450 0.79538 0.12929 0.83738 0.84507 0.79300 0.12800 0.06672 0.12964 0.49685 0.20520 0.49513 0.20738 0.50317 0.21822 0.51190 0.26507 0.51111 0.25886 0.49292 0.19850 0.48766 0.16834</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N N N C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.241035 -0.230871 -0.402264 -0.484803 -0.642580 0.332389 -0.597004 0.286472 0.297949 0.297491 0.278608 0.223033 0.230030 0.308584 0.344002</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.02153731e-01 -2.80316567e+00 -2.58516286e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7680 -7.1249 -0.6571</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1963</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-32.6383 -46.5221 -49.1992</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0026 6.0280 0.3652</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.1483 -3.7356 -6.4127 4.0026 6.0280 0.3652</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-23.7685 0.0031 -6.8761 -3.4188 -14.6599 -8.7174 -0.7814 2.5988 -4.4322 -3.1342</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-972.0808 -207.6579 -95.8389 28.9424 49.9057 -11.0285 2.8636 38.8158 -2.0809 -234.1149 -220.3555 -52.7456 3.9163 30.5961 -0.5135</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">-432.735646</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.277E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.563E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.5449798,-2.777307,-4.7676729,2.9758279,4.4816667,0.2715369</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C3H7N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3021537 -2.8031657 -0.2585163</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.82823615"
                        y3="1.20015257"
                        z3="-0.57651956">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000040648 -0.000059342 0.000004429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017901 0.000000682 0.000018779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000040794 0.000028362 0.000016801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000122458 0.000016025 0.000071966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000017215 0.000011295 0.000001397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000095068 0.000043121 -0.000027265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002393 -0.000025331 0.000002174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000035344 -0.000062971 -0.000072176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001493 0.000023595 -0.000008923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000028377 0.000002513 -0.000035239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005276 -0.000002262 0.000013323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014185 0.000004844 0.000000886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000023690 0.000007599 -0.000011237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001445 0.000017225 0.000023999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000012370 -0.000005354 0.000001085</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.85905342"
                        y3="0.93948908"
                        z3="0.85450342"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.9199638"
                        y3="-0.73788232"
                        z3="0.16137902"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.41545559"
                        y3="-0.73810602"
                        z3="-0.00180016"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.7410216"
                        y3="-0.99479548"
                        z3="-0.11217647"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.79028845"
                        y3="0.01714775"
                        z3="-0.15563125"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.27048901"
                        y3="-0.20014571"
                        z3="-0.03819595"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.68852021"
                        y3="-0.16132176"
                        z3="0.27748774"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.81021315"
                        y3="-1.5897162"
                        z3="0.71310648"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.36096201"
                        y3="-1.75476014"
                        z3="-0.09469866"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.17228491"
                        y3="0.74620091"
                        z3="-0.59333411"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.89603651"
                        y3="-0.90065062"
                        z3="-0.6209319"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.77020368"
                        y3="0.01560527"
                        z3="0.92497369"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.63416741"
                        y3="-1.72127391"
                        z3="-0.81811481"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.6798334"
                        y3="-0.68304444"
                        z3="0.12835354"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.051</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H7N3O2/c1-5-3(8)6-2(4)7/h5-6H,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:2.3,3.3,7.1,8.1/rA:15O1O1NNNC3CC3HHHHHHH/rB:;;;;s1s3s4;s3;s2s4s5;s3;s4;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231880</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C3H7N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.82824"
                        y3="1.20015"
                        z3="-0.57652"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.85905"
                        y3="0.93949"
                        z3="0.8545"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.91996"
                        y3="-0.73788"
                        z3="0.16138"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.41546"
                        y3="-0.73811"
                        z3="-0.0018"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.74102"
                        y3="-0.9948"
                        z3="-0.11218"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.79029"
                        y3="0.01715"
                        z3="-0.15563"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.27049"
                        y3="-0.20015"
                        z3="-0.0382"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.68852"
                        y3="-0.16132"
                        z3="0.27749"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.81021"
                        y3="-1.58972"
                        z3="0.71311"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.36096"
                        y3="-1.75476"
                        z3="-0.0947"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.17229"
                        y3="0.7462"
                        z3="-0.59333"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.89604"
                        y3="-0.90065"
                        z3="-0.62093"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.7702"
                        y3="0.01561"
                        z3="0.92497"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.63417"
                        y3="-1.72127"
                        z3="-0.81812"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.67983"
                        y3="-0.68304"
                        z3="0.12835"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
               </bondArray>
               <formula concise="C3H7N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.051</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/C3H7N3O2/c1-5-3(8)6-2(4)7/h5-6H,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:2.3,3.3,7.1,8.1/rA:15O1O1NNNC3CC3HHHHHHH/rB:;;;;s1s3s4;s3;s2s4s5;s3;s4;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6153.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=000231880-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">000231880</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">16 16 14 14 14 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">0 0 2 2 2 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000123 0.000040 0.037290 0.011753</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">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.497167e-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">372.7528743117</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">31</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.828236"
                                 y3="1.200153"
                                 z3="-0.57652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.859053"
                                 y3="0.939489"
                                 z3="0.854503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.919964"
                                 y3="-0.737882"
                                 z3="0.161379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.415456"
                                 y3="-0.738106"
                                 z3="-0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.741022"
                                 y3="-0.994795"
                                 z3="-0.112176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.790288"
                                 y3="0.017148"
                                 z3="-0.155631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.270489"
                                 y3="-0.200146"
                                 z3="-0.038196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.68852"
                                 y3="-0.161322"
                                 z3="0.277488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.810213"
                                 y3="-1.589716"
                                 z3="0.713106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.360962"
                                 y3="-1.75476"
                                 z3="-0.094699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.172285"
                                 y3="0.746201"
                                 z3="-0.593334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.896037"
                                 y3="-0.900651"
                                 z3="-0.620932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.770204"
                                 y3="0.015605"
                                 z3="0.924974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.634167"
                                 y3="-1.721274"
                                 z3="-0.818115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.679833"
                                 y3="-0.683044"
                                 z3="0.128354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="C3H7N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H7N3O2/c1-5-3(8)6-2(4)7/h5-6H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:2.3,3.3,7.1,8.1/rA:15O1O1NNNC3CC3HHHHHHH/rB:;;;;s1s3s4;s3;s2s4s5;s3;s4;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.055699 0.000000 2.343575 4.192250 0.000000 2.373588 2.373089 2.341114 0.000000 4.215805 2.335336 4.676070 2.342291 0.000000 1.256220 2.981626 1.395254 1.431045 3.673699 0.000000 2.866222 5.329904 1.467279 3.725173 6.064256 2.492470 0.000000 2.986135 1.254517 3.656099 1.425263 1.397954 2.522684 4.969199 0.000000 3.226575 4.458742 1.020818 2.487958 4.663557 2.092119 2.151224 3.804104 0.000000 3.221468 3.225560 2.510426 1.022343 2.498507 2.113941 3.950627 2.107126 2.322453 0.000000 2.387660 5.239080 2.083363 3.927463 6.183024 2.529231 1.101542 5.020892 3.003087 4.357439 0.000000 3.718434 6.219653 2.131518 4.358752 6.657195 3.271779 1.105260 5.704476 2.570045 4.373610 1.799083 0.000000 3.508962 5.705003 2.138740 4.352785 6.670281 3.169796 1.106327 5.499837 2.542343 4.608737 1.787886 1.801440 0.000000 4.536666 3.236991 4.760943 2.560404 1.018597 3.897164 6.147119 2.127920 4.702601 2.385773 6.312990 6.584517 6.860836 0.000000 4.936189 2.544631 5.600163 3.267435 1.018042 4.533530 6.969068 2.063919 5.595051 3.494744 7.036696 7.615943 7.525009 1.751326 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C3H7N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.852261"
                                 y3="1.268175"
                                 z3="-0.650165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.919932"
                                 y3="1.173011"
                                 z3="0.631703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.836027"
                                 y3="-0.652495"
                                 z3="0.263932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.484911"
                                 y3="-0.594685"
                                 z3="-0.037263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.807409"
                                 y3="-0.789844"
                                 z3="-0.270171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.75165"
                                 y3="0.114465"
                                 z3="-0.16342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.212596"
                                 y3="-0.167355"
                                 z3="0.113577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.752459"
                                 y3="0.034752"
                                 z3="0.131571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.667037"
                                 y3="-1.465763"
                                 z3="0.857318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.458318"
                                 y3="-1.616255"
                                 z3="-0.066808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.177361"
                                 y3="0.746053"
                                 z3="-0.501108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.847461"
                                 y3="-0.919795"
                                 z3="-0.388796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.662863"
                                 y3="0.091762"
                                 z3="1.090346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.683864"
                                 y3="-1.560582"
                                 z3="-0.924572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.747841"
                                 y3="-0.436912"
                                 z3="-0.104534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="C3H7N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H7N3O2/c1-5-3(8)6-2(4)7/h5-6H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,5,3,4,2,1/CRV:2.3,3.3,7.1,8.1/rA:15O1O1NNNC3CC3HHHHHHH/rB:;;;;s1s3s4;s3;s2s4s5;s3;s4;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.2910556 1.0511213 0.9388192</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 1953 NPrTT= 10059 LenC2= 1868 LenP2D= 6860.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 94 RedAO= T EigKep= 6.64D-03 NBF= 94</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-432.449537861940</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.044653477103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.404884384837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.494702143868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.450048666765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.729915829965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235213686097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.733745393127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003829563162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735237128231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001491735104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735524365385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000287237153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735617033714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092668329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735647225082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030191368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735638894029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008331053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735638450844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000443185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735639031910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000581066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735639092805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735639096441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735639097879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735639097902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-432.735639097901</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">-432.735639098</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">4.308270416297e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.759545206805e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.232296517655e+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=10932269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       46372 IEndB=       46372 NGot=   939524096 MDV=   929507380</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   929507380 LenY=   929498103</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   4465 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523848 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=10921243.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 0 Test12= 4.07D-15 2.08D-09 XBig12= 1.07D+02 4.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 45 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 4.07D-15 2.08D-09 XBig12= 5.85D+01 1.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 4.07D-15 2.08D-09 XBig12= 2.52D-01 7.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 4.07D-15 2.08D-09 XBig12= 9.58D-05 1.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 4 Test12= 4.07D-15 2.08D-09 XBig12= 1.07D-08 1.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.07D-15 2.08D-09 XBig12= 1.57D-12 1.47D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 210 with 48 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 61.76 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">84.763 -0.840 61.116 2.363 0.971 39.405</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">114.021 -5.048 135.073 3.442 0.383 64.062</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">PT234S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T22:00:27.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-18.73435 -18.73358 -14.04015 -14.03291 -14.02621 -10.03796 -10.03344 -9.93026 -0.97343 -0.95105 -0.86432 -0.84411 -0.81570 -0.65719 -0.58649 -0.53862 -0.52581 -0.51085 -0.46732 -0.42854 -0.40144 -0.37798 -0.36532 -0.35551 -0.34416 -0.34095 -0.24200 -0.23421 -0.22485 -0.21384 -0.20783</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="63">-0.03282 0.01356 0.02584 0.05842 0.08459 0.09542 0.10857 0.12656 0.14412 0.16463 0.17371 0.18970 0.21685 0.23098 0.24666 0.26086 0.27824 0.29198 0.30595 0.34657 0.34906 0.36463 0.37745 0.44684 0.46898 0.49403 0.51038 0.51074 0.52523 0.54773 0.56606 0.58856 0.61512 0.72158 0.75054 0.76236 0.77188 0.81243 0.81652 0.84348 0.85552 0.86221 0.90306 0.91364 0.97265 1.04280 1.04633 1.07016 1.09978 1.10921 1.25505 1.31256 1.39265 1.62663 1.69277 22.32985 22.39490 22.53864 31.41948 31.43754 31.46981 41.53142 41.55244</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N N N C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">-0.241067 -0.230884 -0.402293 -0.484856 -0.642626 0.332465 -0.596965 0.286546 0.297948 0.297494 0.278590 0.223023 0.230021 0.308596 0.344008</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 C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.241067 -0.230884 -0.104345 -0.187362 0.009978 0.332465 0.134669 0.286546</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.25013694e-01 -2.82124727e+00 -7.47622958e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.47634731e+01 -8.40072229e-01 6.11156031e+01 2.36307808e+00 9.71097212e-01 3.94049976e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.2761 -7.6950 -0.0009 -0.0005 0.0005 0.9892 56.0234 79.2495 90.7464</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="39">55.9478 79.2138 90.6612 136.6629 195.4631 290.2450 356.1121 386.8770 444.7513 482.2948 526.2586 551.3400 572.2248 664.1252 721.8982 753.6617 907.8580 952.1173 1051.8273 1119.7542 1125.5072 1136.3149 1194.2077 1298.0789 1423.5169 1431.8441 1453.8532 1484.7371 1509.8852 1604.1153 1658.1353 1701.2678 2978.3886 3057.3728 3112.6329 3526.0090 3532.2503 3554.6743 3684.0697</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">4.2973 2.4552 1.3645 4.0563 4.3107 4.6963 2.6013 1.8273 2.3662 1.2065 1.1836 1.1974 3.3216 6.8620 8.7222 4.6447 4.5202 4.3746 1.8833 3.3033 1.3102 1.6035 2.0200 2.6981 1.1723 2.2629 1.3616 1.0618 1.3171 1.2177 4.9030 7.5392 1.0355 1.1024 1.0979 1.0643 1.0577 1.0773 1.1037</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0079 0.0091 0.0066 0.0446 0.0970 0.2331 0.1944 0.1611 0.2758 0.1654 0.1931 0.2144 0.6408 1.7832 2.6781 1.5544 2.1951 2.3365 1.2276 2.4403 0.9778 1.2198 1.6973 2.6786 1.3997 2.7334 1.6957 1.3791 1.7691 1.8461 7.9423 12.8564 5.4123 6.0713 6.2671 7.7965 7.7749 8.0202 8.8258</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">4.4568 2.8640 0.5826 1.7676 3.4076 7.0911 7.9343 14.2690 63.7840 107.5332 298.2464 119.8418 12.2099 9.2737 66.1241 5.0064 5.7902 7.3973 33.1625 49.3973 0.9210 36.7549 341.0913 52.0207 40.7523 577.3890 98.9250 23.3814 125.1145 53.5969 128.9767 423.5447 72.6189 40.7029 2.3033 12.0312 31.4782 17.2480 31.8672</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">8 8 7 7 7 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">0.02 0.09 0.24 -0.10 0.10 -0.26 0.02 -0.06 -0.08 0.01 0.04 0.08 0.03 -0.12 0.10 0.01 0.03 0.09 0.03 -0.08 -0.12 -0.02 0.02 -0.04 0.05 -0.17 -0.22 0.02 0.04 0.15 -0.02 0.12 0.18 -0.08 0.06 -0.47 0.18 -0.43 -0.10 0.07 -0.25 0.26 0.01 -0.13 0.01 -0.03 -0.03 0.03 -0.07 0.00 0.02 0.03 0.01 0.03 0.01 0.00 0.19 0.05 0.03 -0.17 0.00 -0.01 0.09 0.02 -0.02 -0.17 -0.01 0.01 0.02 0.09 0.06 0.12 0.01 0.00 0.25 0.00 -0.27 -0.53 0.02 -0.22 0.13 0.04 0.38 -0.28 0.15 0.07 -0.19 0.02 0.03 -0.30 -0.03 -0.05 -0.07 -0.01 0.00 0.03 0.01 0.03 0.05 0.00 -0.01 0.07 0.01 0.03 -0.07 0.00 -0.02 0.01 0.01 0.01 -0.03 0.00 0.01 0.01 0.03 0.02 0.04 0.00 -0.02 0.13 -0.08 0.31 0.42 -0.13 0.23 -0.53 0.22 -0.49 0.01 0.05 0.06 -0.10 0.01 0.04 -0.11 0.13 0.09 -0.11 -0.16 -0.06 0.09 -0.06 0.10 0.14 0.02 0.14 -0.08 0.05 -0.13 0.02 0.03 0.14 -0.02 0.03 -0.24 -0.04 -0.04 0.00 0.01 -0.19 0.20 0.24 0.08 0.15 -0.17 0.18 -0.25 -0.07 -0.21 -0.40 -0.10 0.21 -0.32 -0.11 0.12 -0.05 -0.06 0.01 -0.27 0.09 -0.09 0.03 0.11 0.21 -0.04 -0.07 -0.03 0.14 0.26 0.00 -0.11 -0.15 -0.08 0.05 0.02 -0.04 0.01 0.09 -0.02 -0.02 -0.16 0.04 -0.07 -0.07 0.00 0.16 0.30 0.04 -0.10 -0.33 -0.10 -0.08 -0.25 -0.24 -0.15 -0.26 0.28 0.03 -0.32 -0.22 -0.06 0.12 -0.02 0.18 0.06 0.31 -0.13 0.04 -0.14 0.00 0.04 0.05 -0.08 0.12 -0.05 0.05 -0.12 -0.08 0.01 0.03 0.05 -0.11 0.05 -0.06 0.21 -0.13 -0.07 0.04 -0.03 0.20 -0.11 0.12 -0.11 0.04 -0.05 -0.43 0.20 -0.12 0.01 0.36 -0.25 0.06 0.33 -0.22 -0.13 0.07 -0.05 -0.07 -0.02 0.15 -0.02 -0.01 0.02 0.10 0.07 0.01 -0.11 -0.05 0.03 -0.01 0.03 -0.06 0.19 -0.11 0.02 -0.05 -0.02 0.00 -0.17 0.01 -0.02 0.06 0.07 0.00 -0.10 -0.07 0.01 -0.04 0.02 0.33 -0.28 0.01 -0.03 -0.14 0.06 -0.05 -0.14 0.07 -0.06 0.39 0.33 -0.47 0.10 -0.35 0.06 -0.09 -0.03 0.02 -0.07 0.02 0.00 0.09 0.05 0.04 -0.02 -0.01 -0.09 -0.03 -0.01 0.06 0.02 -0.05 -0.01 0.13 -0.02 0.01 -0.02 0.04 -0.03 0.14 -0.16 -0.23 -0.10 -0.03 0.42 0.20 -0.05 -0.03 0.07 -0.09 0.05 0.15 -0.02 0.00 -0.09 0.47 -0.53 -0.02 -0.04 0.23 0.13 0.06 -0.03 0.09 -0.07 -0.07 -0.04 0.02 -0.05 0.01 -0.01 0.13 -0.13 -0.05 0.03 -0.01 0.09 0.02 -0.04 0.00 0.00 -0.02 -0.11 0.01 -0.07 0.06 -0.01 0.11 -0.01 0.19 -0.01 0.01 0.02 -0.04 0.00 0.01 -0.07 -0.02 0.02 -0.29 0.51 -0.67 -0.05 0.18 0.04 -0.05 -0.02 0.01 -0.04 0.03 -0.02 0.03 -0.06 -0.03 0.00 0.00 0.02 0.02 -0.02 0.03 0.02 -0.02 0.01 0.03 0.01 0.00 0.02 0.02 0.00 -0.03 0.35 0.52 -0.06 0.02 -0.65 0.00 0.03 0.04 0.06 0.05 -0.02 0.00 -0.02 0.01 -0.03 0.25 -0.30 0.04 0.02 0.06 -0.01 0.03 0.02 0.00 -0.03 0.01 0.01 -0.05 -0.04 0.02 0.00 -0.05 -0.02 0.03 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.02 0.40 0.58 0.11 -0.01 0.64 -0.02 0.02 0.03 0.04 0.04 -0.02 -0.02 -0.02 0.02 -0.06 -0.09 0.12 -0.02 -0.05 0.18 0.00 0.01 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.07 0.00 -0.03 0.07 0.00 -0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 0.05 -0.01 0.07 0.10 0.03 -0.02 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.07 -0.03 0.04 0.50 -0.82 0.05 -0.02 0.02 0.18 0.10 0.04 0.05 0.03 -0.04 -0.16 0.02 -0.02 -0.09 -0.14 -0.07 -0.06 -0.01 0.02 0.14 0.02 0.00 -0.20 0.03 0.07 0.10 0.21 0.22 -0.14 0.02 -0.02 0.24 0.03 0.02 0.10 -0.03 0.03 0.10 -0.05 0.04 0.37 -0.15 0.02 -0.27 -0.52 -0.33 -0.15 -0.06 -0.14 0.10 -0.09 0.09 0.06 -0.19 -0.02 0.03 0.25 -0.03 -0.07 -0.12 0.07 0.04 0.15 0.39 0.02 -0.01 0.01 -0.01 0.09 -0.32 0.12 -0.31 -0.16 0.09 0.25 0.03 -0.20 -0.01 0.00 0.14 0.13 -0.04 0.01 0.09 -0.01 -0.21 -0.14 0.06 -0.01 0.26 -0.31 0.04 0.04 0.13 0.06 -0.06 0.16 -0.02 0.11 0.06 -0.01 0.01 0.28 -0.03 -0.14 0.11 0.02 -0.18 -0.39 -0.02 0.00 0.00 0.00 0.23 -0.50 -0.10 0.13 0.05 -0.32 0.01 -0.05 0.06 0.00 -0.01 -0.08 -0.06 0.01 0.01 -0.02 -0.01 -0.16 -0.16 0.09 0.00 0.19 -0.31 0.12 -0.13 0.01 -0.05 -0.03 0.03 -0.07 0.19 -0.18 -0.09 -0.15 -0.03 0.13 0.05 0.07 -0.19 0.03 0.24 0.02 0.03 -0.02 0.08 0.06 -0.14 0.12 0.30 0.04 -0.13 -0.14 0.04 0.53 0.06 0.02 -0.17 -0.23 0.14 -0.11 -0.27 0.13 0.04 0.03 0.07 0.18 0.16 0.05 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               </property>
               <property>
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</module>
