<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237410</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.65908"
                        y3="1.14737"
                        z3="0.00143"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.17324"
                        y3="0.03588"
                        z3="0.00221"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.67526"
                        y3="-1.14092"
                        z3="-0.00009"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.71102"
                        y3="-0.95253"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.81335"
                        y3="0.25574"
                        z3="-0.00039"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.27615"
                        y3="1.06099"
                        z3="-0.00044"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.64803"
                        y3="0.48916"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.63329"
                        y3="-1.68541"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.22938"
                        y3="0.7901"
                        z3="-0.00045"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.21719"
                        y3="2.14789"
                        z3="-0.00103"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.51633"
                        y3="-1.72215"
                        z3="0.00089"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.69455"
                        y3="-2.78722"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.31973"
                        y3="1.88699"
                        z3="-0.0025"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
               </bondArray>
               <formula concise="C5H4N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.06569999999999</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/C5H4N2O2/c8-2-4-1-5(9)7-3-6-4/h1-3,6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,8,5,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.1,9.1/rA:13O1O1NN2C3C3C3C3C3HHHH/rB:;;;s3;s5;s1s4s6;s3s4;s2s5;s6;s3;s8;s9;/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-2977.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=000237410.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000237410</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">16 16 14 14 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">0 0 2 2 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 3 3 3 4 4 5 5 6 6 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">7 9 5 8 11 7 8 6 9 7 10 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.2064 1.2082 1.4035 1.4173 1.0224 1.4431 1.3033 1.3548 1.5135 1.4863 1.0885 1.1035 1.1006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">5 5 8 7 3 3 6 5 5 7 1 1 4 3 3 4 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">8 11 11 8 6 9 9 7 10 10 4 6 6 4 12 12 5 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">118.2395 118.9999 122.7605 121.715 120.8213 116.322 122.8567 120.9045 123.3632 115.7323 120.5628 124.3081 115.129 123.1906 115.7751 121.0343 120.6971 123.919 115.3839</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">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="24">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">8 8 11 11 5 5 11 11 8 8 7 7 3 3 9 9 3 3 6 6 5 5 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">5 5 5 5 8 8 8 8 7 7 8 8 6 6 6 6 9 9 9 9 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">6 9 6 9 4 12 4 12 1 6 3 12 7 10 7 10 2 13 2 13 1 4 1 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="24">0.0117 -179.9961 -179.939 0.0532 -0.0174 179.9695 179.9313 -0.0818 -179.9309 0.0294 -0.0046 -179.9909 0.0145 -179.977 -179.9772 0.0313 -0.1361 179.8953 179.856 -0.1127 179.9243 -0.0344 -0.0836 179.9578</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 1953 NPrTT= 10354 LenC2= 1878 LenP2D= 7183.</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= 98 RedAO= T EigKep= 2.66D-03 NBF= 98</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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 8 out of a maximum of 66</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="33">0.00685 0.01154 0.01557 0.01637 0.01753 0.01925 0.02018 0.02270 0.05584 0.07179 0.12424 0.14374 0.16024 0.16044 0.20503 0.22096 0.22302 0.23424 0.24865 0.25111 0.29545 0.32448 0.32638 0.33471 0.34575 0.35095 0.39983 0.43892 0.43952 0.50239 0.61062 0.76290 1.00908</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.68678685D-07.</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">0.00168273 0.00000334 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000330 0.00000090 0.00000090</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="56">2.38533 2.38284 2.63426 2.62785 1.93971 2.73524 2.49204 2.61071 2.80320 2.80189 2.06802 2.07247 2.10109 2.08269 2.05656 2.14394 2.08240 2.08515 2.03047 2.16757 2.10714 2.10983 2.06621 2.11650 2.13765 2.02904 2.17996 2.02020 2.08303 2.12502 2.13835 2.01981 0.00029 3.14143 -3.14110 0.00004 -0.00015 3.14149 3.14123 -0.00032 -3.14150 0.00017 -0.00009 3.14146 -0.00021 3.14137 -3.14131 0.00027 0.00250 -3.13860 -3.13957 0.00251 -3.14154 -0.00002 0.00008 3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="56">0.00002 -0.00009 0.00007 -0.00007 0.00002 -0.00010 -0.00005 -0.00011 0.00011 0.00024 0.00004 -0.00002 0.00009 0.00001 -0.00005 0.00003 0.00004 -0.00001 -0.00013 0.00014 -0.00002 0.00007 -0.00005 0.00011 -0.00007 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00006 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="56">-0.00008 -0.00003 -0.00011 0.00011 -0.00001 0.00027 -0.00013 0.00008 0.00008 -0.00002 -0.00001 0.00004 0.00008 -0.00003 0.00014 -0.00011 0.00005 0.00007 0.00016 -0.00023 0.00001 -0.00016 0.00015 -0.00006 0.00016 -0.00011 0.00001 -0.00013 0.00013 0.00011 0.00003 -0.00014 -0.00004 0.00008 -0.00013 -0.00001 0.00000 0.00000 0.00009 0.00009 -0.00006 0.00004 0.00000 0.00000 0.00008 0.00006 -0.00005 -0.00006 -0.00055 -0.00080 -0.00042 -0.00068 0.00003 -0.00008 0.00004 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="56">0.00000 -0.00019 0.00038 -0.00028 0.00007 -0.00077 0.00009 -0.00048 0.00029 0.00086 0.00015 -0.00012 0.00014 0.00008 -0.00051 0.00043 0.00012 -0.00008 -0.00087 0.00096 -0.00010 0.00083 -0.00073 0.00053 -0.00055 0.00002 -0.00004 0.00021 -0.00017 -0.00018 0.00036 -0.00018 -0.00047 0.00027 -0.00081 -0.00007 0.00027 0.00004 0.00063 0.00040 -0.00008 -0.00012 0.00003 0.00026 0.00038 0.00039 -0.00042 -0.00041 -0.00402 -0.00445 -0.00325 -0.00367 -0.00012 -0.00009 -0.00013 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="56">-0.00008 -0.00023 0.00027 -0.00017 0.00006 -0.00050 -0.00004 -0.00040 0.00037 0.00084 0.00014 -0.00009 0.00022 0.00005 -0.00037 0.00032 0.00017 -0.00001 -0.00072 0.00073 -0.00009 0.00066 -0.00057 0.00047 -0.00039 -0.00008 -0.00003 0.00007 -0.00004 -0.00007 0.00039 -0.00032 -0.00051 0.00035 -0.00094 -0.00008 0.00027 0.00004 0.00072 0.00049 -0.00015 -0.00008 0.00003 0.00027 0.00046 0.00046 -0.00047 -0.00047 -0.00457 -0.00525 -0.00367 -0.00435 -0.00010 -0.00017 -0.00009 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="56">2.38526 2.38261 2.63453 2.62768 1.93977 2.73474 2.49200 2.61031 2.80357 2.80272 2.06816 2.07238 2.10131 2.08273 2.05619 2.14426 2.08256 2.08513 2.02975 2.16830 2.10705 2.11049 2.06564 2.11697 2.13726 2.02896 2.17993 2.02028 2.08298 2.12495 2.13874 2.01949 -0.00022 -3.14140 3.14115 -0.00004 0.00012 3.14153 -3.14124 0.00018 3.14153 0.00009 -0.00006 -3.14146 0.00025 -3.14136 3.14141 -0.00021 -0.00207 3.13933 3.13995 -0.00183 3.14155 -0.00019 -0.00002 3.14143</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">0.000243 0.000060 0.008484 0.001683</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">-8.065099e-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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 3 3 3 4 4 5 5 6 6 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">7 9 5 8 11 7 8 6 9 7 10 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.2623 1.2609 1.394 1.3906 1.0265 1.4474 1.3187 1.3815 1.4834 1.4827 1.0943 1.0967 1.1119</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">5 5 8 7 3 3 6 5 5 7 1 1 4 3 3 4 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">8 11 11 8 6 9 9 7 10 10 4 6 6 4 12 12 5 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">119.3291 117.8322 122.8388 119.3125 119.4702 116.3373 124.1925 120.7303 120.8844 118.3852 121.2663 122.478 116.2556 124.9023 115.749 119.3487 121.7546 122.5186 115.7269</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">8 8 11 11 5 5 11 11 8 8 7 7 3 3 9 9 3 3 6 6 5 5 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">5 5 5 5 8 8 8 8 7 7 8 8 6 6 6 6 9 9 9 9 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="23">6 9 6 9 4 12 4 12 1 6 3 12 7 10 7 10 2 13 2 13 1 4 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="23">0.0168 -180.0092 180.0285 0.0024 -0.0085 179.9942 -180.0208 -0.0181 180.0052 0.0096 -0.0051 -180.0079 -0.0119 -180.013 180.0163 0.0152 0.1432 180.1714 180.1158 0.144 180.0033 -0.0011 0.0043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.659078"
                                 y3="1.147372"
                                 z3="0.001433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.173236"
                                 y3="0.035883"
                                 z3="0.002212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.675257"
                                 y3="-1.140916"
                                 z3="-0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.711016"
                                 y3="-0.952531"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.813354"
                                 y3="0.255735"
                                 z3="-0.000388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.276146"
                                 y3="1.060988"
                                 z3="-0.000443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.648025"
                                 y3="0.489164"
                                 z3="0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.63329"
                                 y3="-1.685414"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.229379"
                                 y3="0.790102"
                                 z3="-0.000452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.217185"
                                 y3="2.147892"
                                 z3="-0.001033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.516334"
                                 y3="-1.722151"
                                 z3="0.000894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.694552"
                                 y3="-2.787215"
                                 z3="-0.000399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.319731"
                                 y3="1.886992"
                                 z3="-0.002503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                        </bondArray>
                        <formula concise="C5H4N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.06569999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H4N2O2/c8-2-4-1-5(9)7-3-6-4/h1-3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,8,5,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.1,9.1/rA:13O1O1NN2C3C3C3C3C3HHHH/rB:;;;s3;s5;s1s4s6;s3s4;s2s5;s6;s3;s8;s9;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 5.937280 0.000000 4.044015 2.761297 0.000000 2.304000 4.983260 2.393698 0.000000 3.585081 2.370102 1.403462 2.798634 0.000000 2.384498 3.598483 2.398656 2.472471 1.354785 0.000000 1.206428 4.842523 2.838098 1.443070 2.472423 1.486282 0.000000 3.482599 4.177620 1.417312 1.303308 2.420917 2.769526 2.399683 0.000000 4.901495 1.208188 2.478735 4.308536 1.513498 2.520126 3.889065 3.784581 0.000000 2.638918 3.994440 3.407743 3.441534 2.154593 1.088502 2.190590 3.855824 2.798083 0.000000 5.066382 2.415783 1.022373 3.317846 2.099099 3.310415 3.860451 2.149938 2.611484 4.240557 0.000000 4.397765 4.788494 2.141653 2.097442 3.396075 3.870882 3.412297 1.103503 4.620235 4.958141 2.454054 0.000000 5.033447 2.038406 3.445653 4.930499 2.220400 2.724126 4.206782 4.634914 1.100607 2.550297 3.697482 5.561845 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.9002063 1.1594154 0.8937350</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="27">-10.01537 -10.01512 -10.00236 -9.95124 -1.03584 -0.98956 -0.94269 -0.84755 -0.76660 -0.65003 -0.63345 -0.58113 -0.54694 -0.49893 -0.47966 -0.45089 -0.43756 -0.41696 -0.41465 -0.40150 -0.36656 -0.36199 -0.30937 -0.26210 -0.24180 -0.23966 -0.21336</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="66">-0.14086 -0.08454 -0.03911 0.02875 0.05542 0.07172 0.09432 0.10210 0.12432 0.14814 0.17012 0.19185 0.21560 0.21640 0.22742 0.24162 0.25101 0.26670 0.30027 0.30601 0.30800 0.32878 0.34875 0.36203 0.36723 0.37289 0.39200 0.45928 0.48076 0.50416 0.50737 0.52718 0.55896 0.57677 0.62459 0.63835 0.67637 0.68085 0.70792 0.71693 0.75581 0.76695 0.79568 0.82557 0.84783 0.86608 0.88866 0.94869 0.95161 1.04147 1.12009 1.14286 1.27179 1.33547 1.34338 1.62290 1.68227 22.26917 22.41097 22.45860 22.50355 22.66561 31.42923 31.48349 41.47127 41.54732</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="98">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="98">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="98">-18.81484 -18.75193 -14.09002 -14.01453 -10.03288 -10.01537 -10.01512 -10.00236 -9.95124 -1.03584 -0.98956 -0.94269 -0.84755 -0.76660 -0.65003 -0.63345 -0.58113 -0.54694 -0.49893 -0.47966 -0.45089 -0.43756 -0.41696 -0.41465 -0.40150 -0.36656 -0.36199 -0.30937 -0.26210 -0.24180 -0.23966 -0.21336 -0.14086 -0.08454 -0.03911 0.02875 0.05542 0.07172 0.09432 0.10210 0.12432 0.14814 0.17012 0.19185 0.21560 0.21640 0.22742 0.24162 0.25101 0.26670 0.30027 0.30601 0.30800 0.32878 0.34875 0.36203 0.36723 0.37289 0.39200 0.45928 0.48076 0.50416 0.50737 0.52718 0.55896 0.57677 0.62459 0.63835 0.67637 0.68085 0.70792 0.71693 0.75581 0.76695 0.79568 0.82557 0.84783 0.86608 0.88866 0.94869 0.95161 1.04147 1.12009 1.14286 1.27179 1.33547 1.34338 1.62290 1.68227 22.26917 22.41097 22.45860 22.50355 22.66561 31.42923 31.48349 41.47127 41.54732</array>
                     <matrix cols="98"
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                             dictRef="g:orbitalcoeff"
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0.00004 -0.00019 -0.00029 -0.00014 -0.00021 -0.00022 0.02975 -0.00076 -0.00126 -0.00206 0.02977 0.07546 0.06706 -0.11054 -0.12686 -0.10304 0.11337 -0.07436 0.00002 0.06632 -0.04891 0.00001 -0.01877 0.00009 0.00012 -0.16610 -0.00030 -0.01815 0.02582 0.00008 0.00002 0.00009 -0.03013 -0.00033 -0.09293 -0.03346 -0.06652 0.04041 0.07317 0.04476 -0.06929 -0.11738 -0.00044 -0.03269 0.00020 0.01298 0.02062 -0.13061 -0.00020 -0.02192 0.13344 -0.09421 -0.01876 -0.00055 0.00033 -0.03647 0.07817 -0.01473 0.01143 -0.00023 0.09580 0.00984 -0.05637 -0.00003 -0.06787 -0.03145 0.00101 0.10633 -0.01785 0.13992 0.00150 -0.19015 0.02759 -0.26228 0.07106 0.13226 -0.02399 0.23896 -0.70062 1.07011 0.51212 -0.21457 0.04700 -0.14107 0.43704 -0.04095 0.02673 0.00046 -0.00077 0.00776 0.00061 -0.00260 -0.00200 0.02198 0.00013 0.00113 -0.00017 -0.00134 0.00001 0.00189 0.00125 -0.00126 -0.00055 0.00146 -0.01851 0.00051 0.01210 -0.00468 -0.00826 0.02488 0.00985 -0.04018 -0.01730 -0.04233 0.05724 -0.03038 -0.00021 0.09783 -0.09322 0.00000 -0.04664 0.00013 0.00016 -0.26959 -0.00032 -0.02241 0.06366 0.00031 0.00010 0.00005 -0.07983 -0.00187 -0.59603 -0.75872 -0.38599 -0.02659 0.41295 0.35761 -0.74275 -0.29415 -0.00023 -0.25088 0.00228 -0.07787 1.04045 -1.75624 -0.00025 0.05717 1.94565 -0.37283 0.51154 -0.00127 0.00184 0.18827 1.58753 -0.22223 -0.75376 0.00414 0.06508 0.10015 -0.16988 -0.00283 -0.55335 -1.11679 0.03395 1.14981 -0.61065 0.11730 -0.00419 0.94322 -1.07548 0.91157 -0.24051 -1.44010 -0.06607 -0.48955 1.91888 -2.21309 -0.92991 0.75520 0.36148 -0.14698 -1.76832 0.25025 -0.07864 0.05761 0.02034 -0.08612 -0.06483 0.07905 -0.00796 -0.12826 0.00197</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   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>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  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>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="98">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="98">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="98">1.13246 0.85920 0.97751 0.82777 1.16136 1.26087 0.98145 0.26046 0.36183 0.34029 1.13249 0.85917 0.97965 0.84217 1.20609 1.24906 0.93503 0.28675 0.33399 0.33756 1.15914 0.83117 0.82700 0.74428 1.00049 0.98081 1.13655 0.15310 0.11424 0.45112 1.15976 0.83033 0.89224 0.71679 1.11827 0.96891 0.84483 0.18731 -0.01937 0.28879 1.17441 0.81404 0.77048 0.31122 0.95565 0.82523 0.79584 -0.08257 -0.13905 0.21226 1.17436 0.81403 0.75700 0.55329 0.91255 0.96131 0.75142 0.01074 0.22478 0.23356 1.17446 0.81412 0.79365 0.25975 0.90641 0.86306 0.75905 0.13407 0.08174 0.17146 1.17450 0.81429 0.78520 0.43513 0.82062 0.97235 0.75409 0.15370 0.11824 0.19134 1.17458 0.81395 0.80224 0.44828 0.88076 0.96738 0.66763 0.08159 0.15080 0.14772 0.50818 0.22831 0.48165 0.17652 0.50809 0.24535 0.51452 0.28376</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.5588 -1.0405 -0.0066</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6760</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.7158 -41.9385 -50.9789</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6049 -0.0070 -0.0089</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.8381 13.9392 4.8989 3.6049 -0.0070 -0.0089</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.3290 -12.4552 -0.0257 17.8460 -1.9754 -0.0855 -0.5130 1.0920 -0.0210 0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1329.9401 -315.3331 -48.7164 29.4013 -0.1343 9.1676 -0.0362 -0.0193 -0.0042 -244.4767 -175.2421 -76.0825 -0.0447 0.0035 -2.6646</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.706718"
                                 y3="1.176573"
                                 z3="-0.000516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.206398"
                                 y3="-0.008409"
                                 z3="-0.002406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.670772"
                                 y3="-1.126303"
                                 z3="0.000317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.726755"
                                 y3="-0.973905"
                                 z3="0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.821565"
                                 y3="0.259508"
                                 z3="-0.00045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.300627"
                                 y3="1.0653"
                                 z3="-0.000637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.659424"
                                 y3="0.471956"
                                 z3="-0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.608148"
                                 y3="-1.67231"
                                 z3="0.000524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.214367"
                                 y3="0.769951"
                                 z3="-0.000413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.209134"
                                 y3="2.155817"
                                 z3="-0.001021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.521315"
                                 y3="-1.700913"
                                 z3="0.000891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.65847"
                                 y3="-2.767858"
                                 z3="0.001035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.322858"
                                 y3="1.876494"
                                 z3="0.001968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                        </bondArray>
                        <formula concise="C5H4N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.06569999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H4N2O2/c8-2-4-1-5(9)7-3-6-4/h1-3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,8,5,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.1,9.1/rA:13O1O1NN2C3C3C3C3C3HHHH/rB:;;;s3;s5;s1s4s6;s3s4;s2s5;s6;s3;s8;s9;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 6.030683 0.000000 4.087870 2.771118 0.000000 2.363236 5.026748 2.402366 0.000000 3.645517 2.399836 1.393991 2.831121 0.000000 2.408662 3.667708 2.397236 2.488413 1.381527 0.000000 1.262264 4.889477 2.825641 1.447429 2.490069 1.482695 0.000000 3.538380 4.161651 1.390597 1.318731 2.403332 2.754829 2.388108 0.000000 4.937855 1.260943 2.445090 4.309695 1.483390 2.532277 3.885235 3.732456 0.000000 2.682694 4.043481 3.398022 3.478267 2.158317 1.094349 2.222325 3.848867 2.791770 0.000000 5.114312 2.388323 1.026450 3.328438 2.081562 3.312312 3.852072 2.129655 2.566222 4.227153 0.000000 4.444531 4.748871 2.112247 2.087941 3.369785 3.849825 3.390915 1.096703 4.557333 4.944136 2.426898 0.000000 5.078044 2.081711 3.427270 4.952186 2.206474 2.746037 4.222712 4.602696 1.111851 2.547354 3.666103 5.518906 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.9094503 1.1383139 0.8816146</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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 1953 NPrTT= 10354 LenC2= 1875 LenP2D= 7169.</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= 98 RedAO= T EigKep= 2.70D-03 NBF= 98</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-452.096040388328</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.037163038571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058877349758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-451.997231664275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039931374296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.251057923312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.746173740963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.251112740059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054816747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-449.965040152721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.286072587338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.818610511455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.853570358734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.630784380631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.187826130824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-451.921922280867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.291137900236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-451.895047535638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026874745228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.250087675937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.355040140298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.269499336832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019411660895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.293078498798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023579161966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.296642385798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003563887000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.296997281187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000354895389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.297022845352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025564166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.297024805594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001960242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.297028667579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003861984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.297028974927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000307348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.297028991866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.297028994119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.297028994293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.297028994305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-452.297028994</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.507220650374e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.866302562475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.589228978924e+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=12736646.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48564 IEndB=       48564 NGot=   939524096 MDV=   927707007</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   927707007 LenY=   927696962</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=   4851 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.79356784e+00 -4.09367189e-01 -2.58897955e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="13">8 8 7 7 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064751416 0.046652628 0.000041505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061674480 -0.043479970 0.000111095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013484624 0.003283662 0.000032589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010610852 -0.008351158 -0.000034691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025944662 -0.010907009 -0.000044147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023083755 0.008958081 -0.000065039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060841101 -0.041015644 0.000029820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021244100 0.002812716 -0.000009774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065012045 0.025070765 -0.000047285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004855389 0.003972985 0.000007577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002565087 -0.000422106 -0.000012614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000445189 0.004217730 0.000011988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000627316 0.009207320 -0.000021025</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065012045</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025161612</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">-452.306611847884</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306733275544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121427660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306716720778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016554766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306736429297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019708520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306736507174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306736777989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306736803120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306736803366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306736803519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306736803524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306736803524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-452.306736804</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.503546510931e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.860302306847e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.561062340598e+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=12736646.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48564 IEndB=       48564 NGot=   939524096 MDV=   927707007</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   927707007 LenY=   927696962</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=   4851 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="98">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98</array>
                     <array dataType="xsd:string" dictRef="x:label" size="98">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="98">-18.815833 -18.752164 -14.098018 -14.024042 -10.035770 -10.019298 -10.018986 -10.010448 -9.963402 -1.008089 -0.967589 -0.944315 -0.851364 -0.771894 -0.662136 -0.639895 -0.587541 -0.552007 -0.498236 -0.480758 -0.453051 -0.440667 -0.418710 -0.411722 -0.390744 -0.361096 -0.356507 -0.310269 -0.262372 -0.244349 -0.242024 -0.212575 -0.154546 -0.091165 -0.047891 0.024403 0.044960 0.071875 0.086571 0.100888 0.120368 0.142691 0.164325 0.184321 0.211742 0.213622 0.227660 0.242258 0.248161 0.261419 0.299371 0.303821 0.304759 0.317522 0.346597 0.355752 0.367612 0.371073 0.388300 0.442710 0.458361 0.476123 0.495143 0.502740 0.527594 0.572678 0.620590 0.634163 0.666877 0.679507 0.703099 0.719262 0.750515 0.760200 0.785183 0.820192 0.849702 0.856175 0.886265 0.938044 0.941387 1.036196 1.116581 1.145022 1.263058 1.323675 1.344330 1.624379 1.682447 22.256154 22.408329 22.442423 22.505708 22.645462 31.420792 31.476305 41.467454 41.544367</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="98">29.117488 29.117268 22.044202 22.045555 15.955606 15.957531 15.956689 15.954613 15.953700 2.592849 2.185188 2.353481 2.146875 1.745879 1.775720 1.692384 1.669185 1.546901 1.674445 1.564501 1.334570 1.212552 1.493310 2.348900 1.610265 2.373414 1.628673 1.498901 2.282014 2.068851 1.956827 2.318987 1.947536 1.838518 2.067278 1.426114 2.127462 1.520905 1.486841 1.444839 1.952904 1.512293 1.350073 1.827614 1.851980 1.238881 1.985351 1.281893 1.946384 1.653549 1.484226 1.329807 1.331337 1.732317 2.132096 2.923061 1.380891 1.426075 2.631887 2.604347 3.092876 1.985032 2.972188 2.066926 3.441103 2.353768 2.156792 2.168581 2.546132 2.608517 2.463153 2.331962 2.848795 2.629630 2.666909 2.663527 2.602183 2.570330 2.756673 2.705904 2.972198 2.735634 2.651011 2.617586 2.747413 3.862225 3.875260 5.013645 5.171085 57.411160 57.400007 57.404921 57.386351 57.392243 80.074822 80.071276 105.845144 105.843943</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.503546510931D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT373.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T03:05:29.000+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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N N C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.163207 -0.161966 -0.397880 0.012148 0.362488 -0.393034 0.042233 -0.219479 -0.134925 0.263509 0.341831 0.246562 0.201720</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="27">-10.01930 -10.01899 -10.01045 -9.96340 -1.00809 -0.96759 -0.94432 -0.85136 -0.77189 -0.66214 -0.63990 -0.58754 -0.55201 -0.49824 -0.48076 -0.45305 -0.44067 -0.41871 -0.41172 -0.39074 -0.36110 -0.35651 -0.31027 -0.26237 -0.24435 -0.24202 -0.21257</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="66">-0.15455 -0.09117 -0.04789 0.02440 0.04496 0.07188 0.08657 0.10089 0.12037 0.14269 0.16432 0.18432 0.21174 0.21362 0.22766 0.24226 0.24816 0.26142 0.29937 0.30382 0.30476 0.31752 0.34660 0.35575 0.36761 0.37107 0.38830 0.44271 0.45836 0.47612 0.49514 0.50274 0.52759 0.57268 0.62059 0.63416 0.66688 0.67951 0.70310 0.71926 0.75052 0.76020 0.78518 0.82019 0.84970 0.85617 0.88627 0.93804 0.94139 1.03620 1.11658 1.14502 1.26306 1.32367 1.34433 1.62438 1.68245 22.25615 22.40833 22.44242 22.50571 22.64546 31.42079 31.47631 41.46745 41.54437</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="98">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="98">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="98">-18.81583 -18.75216 -14.09802 -14.02404 -10.03577 -10.01930 -10.01899 -10.01045 -9.96340 -1.00809 -0.96759 -0.94432 -0.85136 -0.77189 -0.66214 -0.63990 -0.58754 -0.55201 -0.49824 -0.48076 -0.45305 -0.44067 -0.41871 -0.41172 -0.39074 -0.36110 -0.35651 -0.31027 -0.26237 -0.24435 -0.24202 -0.21257 -0.15455 -0.09117 -0.04789 0.02440 0.04496 0.07188 0.08657 0.10089 0.12037 0.14269 0.16432 0.18432 0.21174 0.21362 0.22766 0.24226 0.24816 0.26142 0.29937 0.30382 0.30476 0.31752 0.34660 0.35575 0.36761 0.37107 0.38830 0.44271 0.45836 0.47612 0.49514 0.50274 0.52759 0.57268 0.62059 0.63416 0.66688 0.67951 0.70310 0.71926 0.75052 0.76020 0.78518 0.82019 0.84970 0.85617 0.88627 0.93804 0.94139 1.03620 1.11658 1.14502 1.26306 1.32367 1.34433 1.62438 1.68245 22.25615 22.40833 22.44242 22.50571 22.64546 31.42079 31.47631 41.46745 41.54437</array>
                        <matrix cols="98"
                                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   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   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>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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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">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="98">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98</array>
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                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="98">1.13256 0.85912 0.98052 0.85712 1.14050 1.24214 0.97635 0.28590 0.37771 0.35481 1.13259 0.85910 0.98236 0.86932 1.17793 1.23869 0.93182 0.30522 0.35559 0.34959 1.15911 0.83116 0.82930 0.73058 1.00853 0.98961 1.13247 0.14459 0.10763 0.44053 1.15984 0.83025 0.89724 0.73758 1.09974 0.96249 0.84405 0.17599 -0.00729 0.28861 1.17440 0.81406 0.77223 0.29827 0.95403 0.82660 0.79959 -0.09020 -0.13523 0.21566 1.17441 0.81403 0.76019 0.56095 0.90613 0.95968 0.73413 0.00919 0.21837 0.22706 1.17453 0.81415 0.79234 0.28176 0.88974 0.85471 0.75003 0.12460 0.07586 0.18593 1.17447 0.81430 0.78531 0.42580 0.82892 0.97582 0.75355 0.15558 0.12170 0.19136 1.17462 0.81399 0.79891 0.46230 0.87372 0.95758 0.66157 0.07547 0.15068 0.16290 0.50541 0.23251 0.47822 0.17207 0.51089 0.23803 0.50844 0.28772</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N N C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.206729 -0.202218 -0.373519 0.011500 0.370586 -0.364148 0.056350 -0.226806 -0.131727 0.262083 0.349710 0.251075 0.203842</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.81354920e+00 -4.50316488e-01 2.42661398e-03</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">4.6096 -1.1446 0.0062</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7496</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.8453 -42.1774 -51.2294</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9446 0.0167 -0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.0946 14.5733 5.5213 3.9446 0.0167 -0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.8606 -11.8442 0.0518 19.2404 -2.8735 0.0780 -0.2957 0.9212 0.0324 -0.0058</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1375.6754 -315.3682 -49.2128 38.3743 0.2771 15.2525 0.0348 0.1061 0.0593 -251.1733 -180.3111 -76.0209 0.0270 0.0499 -0.9183</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">-452.3067368</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.256E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.265E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.939837,10.8348782,4.1049589,2.9327448,0.01241,-0.0024965</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H4N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.8135492 -0.4503165 0.0024266</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.70671791"
                        y3="1.17657324"
                        z3="-0.00051608">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000026560 0.000069871 0.000008476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000076648 0.000051505 0.000027023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000082737 -0.000134757 -0.000021493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000117574 0.000074644 0.000003521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000244647 0.000234379 0.000063986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000355598 -0.000024382 0.000007594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000320241 -0.000268374 -0.000026228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005978 0.000040560 0.000005137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000263626 -0.000223672 -0.000000519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000055399 0.000042494 -0.000001353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000044813 0.000021690 -0.000025990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007881 0.000016771 0.000000081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000042358 0.000099272 -0.000040236</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.20639844"
                        y3="-0.00840914"
                        z3="-0.00240587"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.67077202"
                        y3="-1.12630294"
                        z3="0.00031704"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.72675492"
                        y3="-0.97390531"
                        z3="0.00020471"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.82156548"
                        y3="0.25950781"
                        z3="-0.00044957"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.30062747"
                        y3="1.06529984"
                        z3="-0.0006367"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.65942371"
                        y3="0.47195631"
                        z3="-0.00029742"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.60814776"
                        y3="-1.67231046"
                        z3="0.00052391"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.21436656"
                        y3="0.76995123"
                        z3="-0.00041333"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.20913388"
                        y3="2.15581742"
                        z3="-0.00102114"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.52131463"
                        y3="-1.70091312"
                        z3="0.00089068"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.6584704"
                        y3="-2.7678578"
                        z3="0.00103541"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.32285792"
                        y3="1.87649391"
                        z3="0.00196835"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.06569999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H4N2O2/c8-2-4-1-5(9)7-3-6-4/h1-3,6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,8,5,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.1,9.1/rA:13O1O1NN2C3C3C3C3C3HHHH/rB:;;;s3;s5;s1s4s6;s3s4;s2s5;s6;s3;s8;s9;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237410</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">33</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H4N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.70672"
                        y3="1.17657"
                        z3="-0.00052"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.2064"
                        y3="-0.00841"
                        z3="-0.00241"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.67077"
                        y3="-1.1263"
                        z3="0.00032"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.72676"
                        y3="-0.97391"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.82157"
                        y3="0.25951"
                        z3="-0.00045"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.30063"
                        y3="1.0653"
                        z3="-0.00064"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.65942"
                        y3="0.47196"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.60815"
                        y3="-1.67231"
                        z3="0.00052"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.21437"
                        y3="0.76995"
                        z3="-0.00041"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.20913"
                        y3="2.15582"
                        z3="-0.00102"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.52132"
                        y3="-1.70091"
                        z3="0.00089"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.65847"
                        y3="-2.76786"
                        z3="0.00104"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.32286"
                        y3="1.87649"
                        z3="0.00197"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
               </bondArray>
               <formula concise="C5H4N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.06569999999999</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/C5H4N2O2/c8-2-4-1-5(9)7-3-6-4/h1-3,6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,8,5,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.1,9.1/rA:13O1O1NN2C3C3C3C3C3HHHH/rB:;;;s3;s5;s1s4s6;s3s4;s2s5;s6;s3;s8;s9;/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-3424.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=000237410-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">000237410</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">16 16 14 14 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">0 0 2 2 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000353 0.000123 0.004782 0.001352</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">-7.428888e-07</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">401.5347102590</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">32</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.706718"
                                 y3="1.176573"
                                 z3="-0.000516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.206398"
                                 y3="-0.008409"
                                 z3="-0.002406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.670772"
                                 y3="-1.126303"
                                 z3="0.000317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.726755"
                                 y3="-0.973905"
                                 z3="0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.821565"
                                 y3="0.259508"
                                 z3="-0.00045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.300627"
                                 y3="1.0653"
                                 z3="-0.000637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.659424"
                                 y3="0.471956"
                                 z3="-0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.608148"
                                 y3="-1.67231"
                                 z3="0.000524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.214367"
                                 y3="0.769951"
                                 z3="-0.000413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.209134"
                                 y3="2.155817"
                                 z3="-0.001021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.521315"
                                 y3="-1.700913"
                                 z3="0.000891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.65847"
                                 y3="-2.767858"
                                 z3="0.001035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.322858"
                                 y3="1.876494"
                                 z3="0.001968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                        </bondArray>
                        <formula concise="C5H4N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.06569999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H4N2O2/c8-2-4-1-5(9)7-3-6-4/h1-3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,8,5,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.1,9.1/rA:13O1O1NN2C3C3C3C3C3HHHH/rB:;;;s3;s5;s1s4s6;s3s4;s2s5;s6;s3;s8;s9;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 6.030682 0.000000 4.087870 2.771118 0.000000 2.363236 5.026747 2.402366 0.000000 3.645516 2.399836 1.393991 2.831120 0.000000 2.408663 3.667708 2.397236 2.488413 1.381527 0.000000 1.262264 4.889476 2.825641 1.447428 2.490068 1.482696 0.000000 3.538380 4.161651 1.390597 1.318731 2.403331 2.754828 2.388108 0.000000 4.937856 1.260942 2.445090 4.309696 1.483391 2.532277 3.885236 3.732456 0.000000 2.682694 4.043481 3.398021 3.478266 2.158316 1.094348 2.222325 3.848866 2.791770 0.000000 5.114312 2.388323 1.026450 3.328438 2.081562 3.312312 3.852072 2.129655 2.566221 4.227153 0.000000 4.444531 4.748871 2.112247 2.087942 3.369785 3.849825 3.390915 1.096703 4.557333 4.944136 2.426898 0.000000 5.078044 2.081711 3.427270 4.952186 2.206475 2.746036 4.222713 4.602696 1.111851 2.547354 3.666103 5.518906 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H4N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.781961"
                                 y3="-1.091092"
                                 z3="-0.000362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.167374"
                                 y3="-0.103904"
                                 z3="-0.001288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.670426"
                                 y3="1.097904"
                                 z3="0.00046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.730849"
                                 y3="1.02552"
                                 z3="-0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.774935"
                                 y3="-0.292165"
                                 z3="0.000207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.373497"
                                 y3="-1.060096"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.711758"
                                 y3="-0.421782"
                                 z3="-0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.58958"
                                 y3="1.686244"
                                 z3="0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.149945"
                                 y3="-0.848758"
                                 z3="0.000743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.318411"
                                 y3="-2.153058"
                                 z3="0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.539653"
                                 y3="1.643838"
                                 z3="0.001034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.60335"
                                 y3="2.782861"
                                 z3="0.000304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.221485"
                                 y3="-1.958302"
                                 z3="0.003531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                        </bondArray>
                        <formula concise="C5H4N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">120.06569999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H4N2O2/c8-2-4-1-5(9)7-3-6-4/h1-3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,8,5,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.1,9.1/rA:13O1O1NN2C3C3C3C3C3HHHH/rB:;;;s3;s5;s1s4s6;s3s4;s2s5;s6;s3;s8;s9;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.9094514 1.1383139 0.8816146</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= 10354 LenC2= 1875 LenP2D= 7169.</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= 98 RedAO= T EigKep= 2.70D-03 NBF= 98</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98</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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-452.099924127972</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.048021695967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051902432005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.009370644899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038651051068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.189229219714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.820141425185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.189217451163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011768551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-449.954285916147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.234931535016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-450.672660459969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.718374543822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.701918720296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.970741739673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-451.836913079087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.134994358791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-451.896137630143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059224551056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.259524766337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.363387136194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.265095512195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005570745858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.300828176152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035732663957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.305884511030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005056334877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306641847806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000757336777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306716890778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075042971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306726544204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009653427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306733838229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007294025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306734248688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000410458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306734337469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306734345688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306734345844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-452.306734345899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-452.306734346</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.503546348328e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.860302314346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.561062349085e+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=12736806.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       48724 IEndB=       48724 NGot=   939524096 MDV=   927706847</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   927706847 LenY=   927696802</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=   4851 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    13.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     14 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523864 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=12725234.</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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 0 Test12= 5.03D-15 2.38D-09 XBig12= 5.31D+02 1.60D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 39 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 1 Test12= 5.03D-15 2.38D-09 XBig12= 1.60D+02 2.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 2 Test12= 5.03D-15 2.38D-09 XBig12= 6.15D-01 1.10D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 3 Test12= 5.03D-15 2.38D-09 XBig12= 6.74D-04 3.54D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 5.03D-15 2.38D-09 XBig12= 1.63D-07 6.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 5.03D-15 2.38D-09 XBig12= 1.03D-11 4.75D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.03D-15 2.38D-09 XBig12= 1.69D-15 7.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 201 with 42 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 73.25 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">112.909 -12.234 77.128 -0.002 -0.009 29.719</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">315.892 -93.635 171.332 0.016 -0.023 43.143</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">PT249.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T03:06:46.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-18.81583 -18.75216 -14.09802 -14.02405 -10.03577 -10.01930 -10.01899 -10.01045 -9.96340 -1.00809 -0.96759 -0.94432 -0.85137 -0.77189 -0.66214 -0.63990 -0.58754 -0.55201 -0.49824 -0.48076 -0.45305 -0.44067 -0.41871 -0.41172 -0.39074 -0.36110 -0.35651 -0.31027 -0.26237 -0.24435 -0.24202 -0.21257</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="66">-0.15455 -0.09117 -0.04789 0.02440 0.04496 0.07187 0.08657 0.10089 0.12037 0.14269 0.16432 0.18432 0.21174 0.21363 0.22766 0.24226 0.24816 0.26142 0.29937 0.30381 0.30475 0.31751 0.34660 0.35575 0.36762 0.37107 0.38830 0.44271 0.45836 0.47612 0.49514 0.50274 0.52759 0.57267 0.62059 0.63417 0.66688 0.67951 0.70310 0.71926 0.75052 0.76020 0.78518 0.82019 0.84970 0.85618 0.88628 0.93804 0.94139 1.03619 1.11660 1.14502 1.26306 1.32369 1.34434 1.62437 1.68244 22.25615 22.40833 22.44242 22.50571 22.64546 31.42079 31.47630 41.46746 41.54437</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N N C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="13">-0.206721 -0.202208 -0.373532 0.011506 0.370619 -0.364149 0.056340 -0.226836 -0.131738 0.262078 0.349714 0.251082 0.203844</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O O N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.206721 -0.202208 -0.023818 0.011506 0.370619 -0.102070 0.056340 0.024246 0.072106</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.82753898e+00 3.89629194e-01 2.69294523e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.12909418e+02 -1.22344529e+01 7.71276865e+01 -1.63520400e-03 -8.87978220e-03 2.97189152e+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">0.0006 0.0007 0.0008 4.0306 6.5769 10.3370 88.7286 136.2990 186.8251</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="33">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="33">88.7230 136.2982 186.8250 264.4391 383.6865 432.8831 456.3172 549.0242 576.8499 664.5513 730.2676 741.3203 781.2383 834.8909 885.4692 923.7744 967.8241 977.3046 1080.6500 1163.6729 1186.3189 1331.2150 1355.9221 1370.1589 1446.5965 1551.9796 1575.5690 1599.1296 1629.0622 2969.7147 3134.3890 3171.5907 3489.4150</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="33">6.6615 8.8922 7.1725 2.8532 11.1224 2.8428 7.3979 9.8412 4.3983 7.0418 2.3282 1.3700 6.3486 4.6190 1.5235 1.4867 1.7503 4.7284 4.6111 3.0372 1.4234 1.9066 1.2677 1.3617 5.7641 3.7684 9.7748 7.1947 7.1808 1.0895 1.0934 1.0932 1.0784</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="33">0.0309 0.0973 0.1475 0.1176 0.9647 0.3139 0.9076 1.7478 0.8623 1.8323 0.7315 0.4436 2.2829 1.8969 0.7038 0.7475 0.9660 2.6609 3.1727 2.4232 1.1803 1.9907 1.3733 1.5061 7.1068 5.3479 14.2966 10.8401 11.2279 5.6610 6.3292 6.4788 7.7366</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="33">9.6925 7.0903 28.6957 5.8222 0.0546 15.5028 0.7898 1.2447 7.1260 7.3788 46.4663 65.0495 20.5501 7.0151 19.1346 11.4366 12.1372 14.2630 21.8867 75.2812 7.2583 43.0663 29.4520 12.1386 97.6178 242.7362 6.9510 334.9422 55.7039 58.2144 16.3367 0.5837 106.0303</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="13">8 8 7 7 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1287">0.00 0.00 0.38 0.00 0.00 0.28 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 -0.37 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.58 0.00 0.00 0.27 0.00 0.00 -0.06 0.00 0.00 -0.39 0.00 0.00 -0.09 0.00 0.00 0.33 0.00 0.00 -0.48 0.00 0.00 0.40 0.00 0.00 -0.29 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.17 0.00 0.00 -0.58 0.00 0.00 0.16 0.00 0.00 -0.04 0.13 0.16 0.00 0.18 0.41 0.00 -0.09 -0.23 0.00 -0.12 0.01 0.00 0.03 -0.24 0.00 0.09 -0.16 0.00 0.03 0.01 0.00 -0.18 -0.10 0.00 -0.08 0.03 0.00 0.20 -0.17 0.00 -0.18 -0.37 0.00 -0.29 -0.10 0.00 -0.46 0.06 0.00 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.21 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.28 0.00 0.00 0.23 0.00 0.00 0.03 0.00 0.00 -0.14 0.00 0.00 -0.87 -0.36 -0.25 0.00 0.50 0.03 0.00 -0.12 0.06 0.00 -0.17 0.08 0.00 0.12 0.06 0.00 0.00 0.05 0.00 -0.17 0.04 0.00 -0.17 0.11 0.00 0.38 -0.11 0.00 -0.02 0.05 0.00 -0.24 -0.12 0.00 -0.17 0.11 0.00 0.36 -0.10 0.00 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.20 0.00 0.00 0.12 0.00 0.00 -0.13 0.00 0.00 0.11 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 -0.04 0.00 0.00 -0.80 0.00 0.00 -0.13 -0.26 -0.17 0.00 -0.08 0.03 0.00 0.13 -0.19 0.00 0.27 0.32 0.00 -0.04 -0.20 0.00 0.11 0.08 0.00 0.03 0.27 0.00 0.04 0.01 0.00 -0.16 -0.09 0.00 0.54 0.06 0.00 0.15 -0.15 0.00 -0.24 0.01 0.00 -0.30 -0.08 0.00 -0.24 0.40 0.00 0.07 -0.04 0.00 0.32 -0.08 0.00 0.06 -0.06 0.00 0.03 -0.08 0.00 -0.20 -0.31 0.00 -0.39 0.02 0.00 0.24 0.08 0.00 0.06 -0.01 0.00 -0.14 -0.31 0.00 0.35 -0.04 0.00 0.21 0.08 0.00 0.09 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.05 0.00 0.00 0.42 0.00 0.00 -0.09 0.00 0.00 -0.25 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.32 0.00 0.00 0.30 0.00 0.00 -0.72 0.01 0.13 0.00 0.22 0.06 0.00 -0.11 0.04 0.00 0.20 -0.12 0.00 -0.27 0.04 0.00 -0.16 0.29 0.00 -0.01 0.07 0.00 0.11 -0.27 0.00 -0.08 -0.30 0.00 -0.18 0.30 0.00 0.09 0.35 0.00 0.20 -0.28 0.00 -0.20 -0.29 0.00 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.57 0.00 0.00 0.74 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 0.94 0.00 0.00 -0.01 0.00 0.00 -0.04 0.16 -0.09 0.00 0.10 0.04 0.00 -0.01 0.12 0.00 0.07 0.24 0.00 -0.10 -0.02 0.00 -0.17 -0.20 0.00 0.04 -0.20 0.00 0.05 0.34 0.00 -0.15 -0.26 0.00 -0.44 -0.21 0.00 -0.05 0.07 0.00 -0.05 0.36 0.00 -0.32 -0.26 0.00 0.05 0.01 0.00 0.00 -0.04 0.00 -0.09 -0.12 0.00 0.23 0.22 0.00 -0.05 0.08 0.00 -0.20 -0.08 0.00 0.00 -0.10 0.00 -0.11 -0.18 0.00 0.17 0.20 0.00 -0.54 -0.06 0.00 -0.06 -0.09 0.00 -0.40 -0.18 0.00 0.39 0.20 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.11 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 -0.89 0.00 0.00 -0.05 0.00 0.00 0.21 0.00 0.00 0.35 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 -0.96 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.22 0.00 0.00 -0.38 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.88 0.08 -0.05 0.00 0.04 0.00 0.00 0.32 -0.23 0.00 -0.21 0.01 0.00 -0.10 0.05 0.00 -0.13 0.23 0.00 0.04 -0.02 0.00 -0.06 0.06 0.00 0.00 -0.01 0.00 -0.48 0.26 0.00 0.43 -0.09 0.00 -0.43 0.07 0.00 0.12 -0.02 0.01 -0.02 0.07 0.00 -0.04 0.01 0.00 -0.11 -0.16 0.00 0.10 0.01 0.00 0.11 0.05 0.00 0.15 0.24 0.00 -0.19 -0.32 0.00 0.11 0.13 0.00 -0.03 -0.02 0.00 -0.02 0.27 0.00 -0.42 -0.62 0.00 -0.05 0.14 0.00 -0.13 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.02 0.00 0.09 0.10 0.00 -0.02 0.10 0.00 0.17 0.10 0.00 0.14 -0.01 0.00 -0.07 -0.14 0.00 -0.12 -0.18 0.00 -0.09 -0.10 0.00 -0.23 0.01 0.00 0.41 0.55 0.00 -0.43 -0.18 0.00 -0.27 -0.10 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.01 0.02 0.00 -0.01 0.03 0.00 -0.12 -0.02 0.00 0.00 0.01 0.00 -0.07 -0.10 0.00 -0.01 0.01 0.00 0.03 0.04 0.00 0.87 -0.03 0.00 0.20 0.29 0.00 -0.19 0.01 0.00 0.19 0.03 0.00 0.01 -0.01 0.00 -0.02 0.05 0.00 0.07 0.02 0.00 0.02 -0.03 0.00 0.07 0.19 0.00 -0.09 -0.05 0.00 0.01 0.04 0.00 -0.04 -0.05 0.00 -0.06 -0.11 0.00 0.47 -0.07 0.00 -0.35 -0.60 0.00 -0.23 -0.06 0.00 0.38 -0.15 0.00 0.02 -0.01 0.00 0.04 -0.07 0.00 0.03 0.03 0.00 0.02 -0.03 0.00 0.02 0.02 0.00 -0.07 0.01 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.03 0.06 0.00 0.21 0.00 0.00 -0.11 -0.17 0.00 -0.29 0.00 0.00 -0.89 0.14 0.00 -0.02 0.01 0.00 -0.01 0.02 0.00 -0.05 0.01 0.00 0.05 -0.10 0.00 -0.01 -0.02 0.00 0.04 -0.02 0.00 0.03 0.04 0.00 0.06 0.07 0.00 0.00 -0.01 0.00 -0.16 -0.02 0.00 0.05 0.16 0.00 -0.93 0.10 0.00 0.19 -0.02 0.00 0.02 0.01 0.00 -0.04 0.03 0.00 0.19 0.27 0.00 0.18 -0.10 0.00 -0.04 -0.32 0.00 0.01 0.12 0.00 -0.08 -0.06 0.00 -0.33 0.04 0.00 0.05 0.01 0.00 -0.28 0.14 0.00 -0.33 -0.52 0.00 -0.01 0.03 0.00 0.34 -0.02 0.00 0.09 -0.05 0.00 -0.01 0.01 0.00 -0.07 -0.14 0.00 0.16 -0.13 0.00 0.19 0.06 0.00 -0.11 0.02 0.00 -0.14 0.11 0.00 -0.21 0.15 0.00 -0.04 -0.03 0.00 0.15 0.02 0.00 0.46 0.64 0.00 0.31 0.16 0.00 0.01 -0.04 0.00 -0.28 0.17 0.00 0.23 -0.16 0.00 0.04 -0.08 0.00 0.12 -0.11 0.00 -0.09 0.13 0.00 0.06 -0.05 0.00 0.43 -0.22 0.00 -0.24 0.14 0.00 -0.35 0.19 0.00 0.19 -0.09 0.00 0.11 0.03 0.00 0.33 0.15 0.00 0.25 0.15 0.00 0.17 -0.11 0.00 0.25 -0.17 0.00 0.00 0.06 0.00 -0.03 0.04 0.00 0.01 -0.03 0.00 0.11 -0.01 0.00 -0.31 0.16 0.00 0.09 -0.08 0.00 -0.41 0.23 0.00 -0.28 0.01 0.00 -0.21 -0.25 0.00 -0.18 -0.10 0.00 0.48 0.17 0.00 -0.05 0.04 0.00 0.02 -0.02 0.00 -0.08 0.08 0.00 -0.10 0.07 0.00 0.40 -0.31 0.00 -0.39 0.18 0.00 0.16 -0.10 0.00 0.15 -0.06 0.00 -0.13 0.05 0.00 0.37 0.19 0.00 0.04 0.25 0.00 -0.23 -0.04 0.00 0.39 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 -0.02 0.00 0.02 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.99 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 -0.56 0.00 0.00 -0.01 0.00 0.00 0.00 0.00</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="13">8 8 7 7 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="13">15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">124.02728</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-452.218713</scalar>
                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-452.211404</scalar>
                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-452.210459</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-452.250999</scalar>
                  </list>
               </property>
               <property>
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                     </list>
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                     </list>
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                     </list>
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                        <list>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.576762</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.328042</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">3.394481</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.458065</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.054733</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.729864</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.226168</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.520770</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.142140</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.132180</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.050892</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.031841</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.073316</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.063803</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.542914e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.734731</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">17.809876</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">12.990357</scalar>
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                  </module>
               </property>
               <property>
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                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000237410</scalar>
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               </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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7495</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8430 -0.0136 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.5478 14.9067 5.6410 2.8430 -0.0136 -0.0007</array>
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="32">(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.861E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.226E-4</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.0953307</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H4N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.813534 -0.4503392 0.0024272</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
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                         units="nonsi:unknown">-0.9032994 0.3414088 -0.0000632 0.2718284 -0.6279211 0.0000972 -0.0002673 0.0000819 -0.3589951 -1.0122183 0.0456711 0.000453 0.326618 -0.5099079 -0.0005183 0.0005798 -0.0001142 -0.3232264 -0.8537279 -0.1675542 0.0001187 -0.0058631 -0.7347256 0.0001949 0.0004789 0.0002143 -0.1931117 -0.5599599 0.1490985 -0.0000825 0.44595 -0.7977975 0.000246 -0.0002749 0.0001369 -0.2739144 -0.615398 -0.0963372 0.0001989 -0.242301 0.5872955 -0.0006123 -0.0007797 -0.0005258 0.0779204 -0.304144 0.2207352 -0.000067 -0.2855767 -0.0494829 0.0001059 -0.0000191 0.0001053 -0.1141034 1.1658496 -0.4501592 0.0000443 -0.3042588 0.9156062 -0.0003147 0.0004196 -0.0002203 0.2444263 1.0713713 -0.0302268 0.0000479 -0.0455264 0.5421413 -0.0002081 0.0000718 -0.0001464 0.033308 1.5364219 -0.0806707 -0.0006969 0.023181 0.6937564 0.0013933 -0.0001821 0.0010416 0.1465835 0.0779894 -0.0580688 0.0000138 -0.0614886 -0.0077606 0.0000554 -0.000034 -0.0000023 0.1628365 0.2641978 0.0307997 -0.0000285 -0.075059 0.2616508 0.0000497 -0.0001416 -0.0000336 0.3441956 0.086076 0.051292 -0.0000307 0.0266554 -0.0850305 0.0001067 0.0000377 0.0001155 0.1326599 0.0468415 0.0440117 0.0000921 -0.0741592 -0.187824 -0.0005956 0.000111 -0.0006527 0.1214209</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
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</module>
