<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000194960</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.9932"
                        y3="0.90212"
                        z3="-0.0039"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.09021"
                        y3="-1.07242"
                        z3="-0.13589"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.13271"
                        y3="2.08832"
                        z3="0.1677"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.46964"
                        y3="-0.20531"
                        z3="0.0384"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.34391"
                        y3="-1.04742"
                        z3="-0.04234"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0473"
                        y3="-0.47092"
                        z3="-0.06879"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.26499"
                        y3="1.60962"
                        z3="-0.01963"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.51109"
                        y3="-2.37665"
                        z3="-0.09626"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.65565"
                        y3="1.02169"
                        z3="0.10118"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.94902"
                        y3="2.65749"
                        z3="0.0389"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.86036"
                        y3="1.30851"
                        z3="0.84835"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.79354"
                        y3="1.38894"
                        z3="-0.95263"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.48736"
                        y3="-2.84998"
                        z3="-0.08079"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.32366"
                        y3="-3.06808"
                        z3="-0.15919"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
               </bondArray>
               <formula concise="C 5 H 5 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.0584</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/C5H5NO3/c1-4(6-3-7)5(8)9-2/h1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,9,5,6,4,3,2,1/CRV:1.3,3.2,4.3,5.3,6.2,7.1,8.1/rA:14OO1O1N2C3C3CC3C2HHHHH/rB:;;;s4;s1s2s5;s1;s5;s3s4;s7;s7;s7;s8;s8;/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-3950.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=000194960.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">000194960</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">16 16 16 14 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">0 0 0 2 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 3 4 4 5 5 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">6 7 6 9 5 9 6 8 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.3756 1.4554 1.2058 1.1703 1.4082 1.2426 1.5062 1.3408 1.096 1.0948 1.0948 1.0851 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">6 5 4 4 6 1 1 2 1 1 1 10 10 11 5 5 13 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">7 9 6 8 8 2 5 5 10 11 12 11 12 12 13 14 14 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">116.7639 135.4859 120.6985 119.7024 119.5991 122.3132 110.1745 127.5123 102.255 109.4474 109.4572 112.1726 112.1731 110.9576 122.9609 122.5343 114.5048 164.5416</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">7 7 6 6 6 9 9 5 4 4 8 8 4 4 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="16">6 6 7 7 7 5 5 9 6 6 6 6 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="16">2 5 10 11 12 6 8 3 1 2 1 2 13 14 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="16">0.0069 -179.9918 -179.9264 60.9786 -60.8264 0.0076 -179.9908 179.993 -0.0256 179.9758 179.9728 -0.0258 0.0004 -179.9989 -179.998 0.0027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">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">57</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">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 2080 NPrTT= 10935 LenC2= 1997 LenP2D= 7394.</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= 100 RedAO= T EigKep= 1.95D-03 NBF= 100</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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 9 out of a maximum of 57</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="36">0.00685 0.00956 0.01583 0.01766 0.02014 0.02860 0.02872 0.03710 0.03777 0.05949 0.10135 0.10656 0.11806 0.15960 0.16025 0.16036 0.16340 0.23430 0.24547 0.25003 0.25390 0.26521 0.28706 0.33787 0.34093 0.34267 0.34685 0.35330 0.35606 0.40029 0.43935 0.47021 0.57730 0.86678 0.88960 1.12549</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.09197806D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00071367 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000148 0.00000146</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="47">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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="47">2.62804 2.80322 2.36659 2.29488 2.63233 2.31461 2.85367 2.57692 2.07528 2.08363 2.08366 2.06525 2.06417 2.02294 2.54307 2.07537 2.13007 2.07774 2.16299 1.93823 2.18197 1.82791 1.91915 1.91900 1.94383 1.94367 1.90905 2.11195 2.08079 2.09044 3.00808 -0.00039 -3.14144 3.13812 1.04788 -1.05509 0.00075 -3.14082 3.14129 -0.00125 3.14089 3.14032 -0.00072 0.00006 3.14157 -3.14151 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="47">0.00023 -0.00014 -0.00011 0.00027 -0.00003 0.00009 0.00005 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00005 0.00004 0.00005 0.00004 -0.00008 -0.00006 -0.00002 0.00008 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="47">0.00048 -0.00019 -0.00010 0.00020 -0.00030 -0.00014 0.00037 0.00004 0.00005 0.00012 0.00012 0.00014 0.00008 -0.00010 0.00084 0.00001 0.00023 -0.00025 0.00020 -0.00025 0.00007 0.00038 0.00022 0.00021 -0.00030 -0.00031 -0.00017 0.00041 0.00030 -0.00071 0.00005 0.00006 -0.00007 -0.00012 -0.00009 -0.00016 -0.00004 -0.00005 -0.00001 0.00009 -0.00004 0.00010 -0.00004 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="47">0.00023 -0.00033 -0.00011 0.00012 0.00002 0.00013 -0.00010 -0.00008 0.00000 -0.00004 -0.00004 -0.00009 -0.00005 -0.00012 0.00032 0.00011 0.00012 -0.00023 -0.00034 0.00000 0.00034 -0.00012 0.00003 0.00002 0.00003 0.00003 0.00001 0.00003 -0.00011 0.00007 0.00013 0.00001 -0.00001 -0.00019 -0.00017 -0.00022 -0.00009 -0.00005 -0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="47">0.00071 -0.00052 -0.00021 0.00031 -0.00029 -0.00001 0.00027 -0.00004 0.00005 0.00008 0.00008 0.00005 0.00003 -0.00022 0.00116 0.00012 0.00035 -0.00048 -0.00015 -0.00026 0.00041 0.00026 0.00025 0.00023 -0.00027 -0.00028 -0.00016 0.00044 0.00020 -0.00064 0.00019 0.00007 -0.00008 -0.00031 -0.00027 -0.00038 -0.00013 -0.00010 -0.00004 0.00012 -0.00003 0.00009 -0.00007 -0.00001 -0.00003 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="47">2.62876 2.80270 2.36638 2.29519 2.63204 2.31459 2.85394 2.57688 2.07533 2.08371 2.08374 2.06531 2.06421 2.02272 2.54424 2.07550 2.13042 2.07727 2.16284 1.93797 2.18238 1.82817 1.91940 1.91923 1.94357 1.94338 1.90889 2.11240 2.08099 2.08980 3.00826 -0.00032 -3.14153 3.13781 1.04761 -1.05547 0.00062 -3.14091 3.14125 -0.00113 3.14086 3.14041 -0.00079 0.00005 3.14153 -3.14148 0.00000</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">0.000266 0.000065 0.003525 0.000714</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.887282e-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 1 2 3 4 4 5 5 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">6 7 6 9 5 9 6 8 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.3907 1.4834 1.2523 1.2144 1.393 1.2248 1.5101 1.3636 1.0982 1.1026 1.1026 1.0929 1.0923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">6 5 4 4 6 1 1 2 1 1 1 10 10 11 5 5 13 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">7 9 6 8 8 2 5 5 10 11 12 11 12 12 13 14 14 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">115.9061 145.7073 118.9101 122.0439 119.046 123.93 111.0524 125.0176 104.7316 109.9591 109.9503 111.3734 111.364 109.3804 121.006 119.2207 119.7733 172.35</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-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 =    0.0|-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">7 7 6 6 6 9 9 5 4 4 8 8 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">1 1 1 1 1 4 4 4 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="15">6 6 7 7 7 5 5 9 6 6 6 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="15">2 5 10 11 12 6 8 3 1 2 1 2 13 14 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="15">-0.0225 -179.9915 179.801 60.0389 -60.4524 0.0431 -179.9554 179.9827 -0.0716 179.9599 179.927 -0.0415 0.0034 179.9986 -179.9951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.993196"
                                 y3="0.902116"
                                 z3="-0.003903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.090208"
                                 y3="-1.072422"
                                 z3="-0.13589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.132714"
                                 y3="2.088322"
                                 z3="0.167698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.46964"
                                 y3="-0.205307"
                                 z3="0.038398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.343912"
                                 y3="-1.047422"
                                 z3="-0.042341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.047305"
                                 y3="-0.470915"
                                 z3="-0.068787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.264988"
                                 y3="1.609618"
                                 z3="-0.019634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.51109"
                                 y3="-2.376654"
                                 z3="-0.096264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.655653"
                                 y3="1.02169"
                                 z3="0.101184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.949016"
                                 y3="2.657492"
                                 z3="0.038896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.860358"
                                 y3="1.308506"
                                 z3="0.848347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.793539"
                                 y3="1.388941"
                                 z3="-0.952626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.487362"
                                 y3="-2.849981"
                                 z3="-0.080791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.32366"
                                 y3="-3.068083"
                                 z3="-0.159187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 5 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.0584</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5NO3/c1-4(6-3-7)5(8)9-2/h1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,9,5,6,4,3,2,1/CRV:1.3,3.2,4.3,5.3,6.2,7.1,8.1/rA:14OO1O1N2C3C3CC3C2HHHHH/rB:;;;s4;s1s2s5;s1;s5;s3s4;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 2.262666 0.000000 3.347812 5.283516 0.000000 2.700692 3.668076 2.391050 0.000000 2.364325 2.436045 3.616189 1.408169 0.000000 1.375628 1.205803 4.088782 2.533189 1.506169 0.000000 1.455425 2.690242 4.427644 4.152682 3.723807 2.411179 0.000000 3.608565 2.910213 4.757662 2.377330 1.340789 2.461949 4.858276 0.000000 2.653628 4.298021 1.170348 1.242604 2.454076 3.092368 3.966318 3.591344 0.000000 1.999192 3.736675 4.123235 4.459016 4.357810 3.257546 1.096040 5.604732 3.958960 0.000000 2.092314 2.688991 5.099232 4.657953 4.075668 2.700858 1.094772 5.083243 4.586379 1.818108 0.000000 2.092441 2.687013 5.100218 4.658160 4.075301 2.699920 1.094778 5.082680 4.587014 1.818119 1.804006 0.000000 4.498590 3.995217 4.986488 2.647418 2.134988 3.476296 5.828541 1.085074 3.879597 6.492710 6.087609 6.087255 0.000000 4.029252 2.665314 5.720939 3.383852 2.131285 2.697613 5.066470 1.085744 4.551013 5.955101 5.157954 5.157025 1.825792 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0923410 1.4805555 0.8719417</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-10.04837 -9.98755 -9.96340 -9.92050 -1.05602 -1.05074 -0.96888 -0.89991 -0.75017 -0.68845 -0.60062 -0.56775 -0.51013 -0.45513 -0.45451 -0.44752 -0.42974 -0.41608 -0.41185 -0.39944 -0.38805 -0.36775 -0.32768 -0.32217 -0.29071 -0.27961 -0.24573 -0.23035</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="67">-0.09812 -0.04550 -0.01818 0.03513 0.05708 0.07186 0.08605 0.11577 0.14455 0.16444 0.16519 0.17310 0.20055 0.20203 0.21571 0.22914 0.24572 0.25592 0.28173 0.28230 0.29111 0.29838 0.32081 0.33994 0.34857 0.39728 0.41630 0.43149 0.45758 0.49601 0.53639 0.56164 0.58003 0.59776 0.61104 0.67605 0.68508 0.73311 0.75942 0.76381 0.80554 0.81154 0.82601 0.83681 0.87515 0.91732 0.96845 1.00852 1.03638 1.04418 1.08765 1.09875 1.19389 1.21152 1.35234 1.56886 1.63148 1.73206 22.27719 22.39030 22.49551 22.52483 22.65996 31.47740 41.44072 41.49333 41.53422</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="100">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="100">-18.83123 -18.82512 -18.77962 -14.04666 -10.04941 -10.04837 -9.98755 -9.96340 -9.92050 -1.05602 -1.05074 -0.96888 -0.89991 -0.75017 -0.68845 -0.60062 -0.56775 -0.51013 -0.45513 -0.45451 -0.44752 -0.42974 -0.41608 -0.41185 -0.39944 -0.38805 -0.36775 -0.32768 -0.32217 -0.29071 -0.27961 -0.24573 -0.23035 -0.09812 -0.04550 -0.01818 0.03513 0.05708 0.07186 0.08605 0.11577 0.14455 0.16444 0.16519 0.17310 0.20055 0.20203 0.21571 0.22914 0.24572 0.25592 0.28173 0.28230 0.29111 0.29838 0.32081 0.33994 0.34857 0.39728 0.41630 0.43149 0.45758 0.49601 0.53639 0.56164 0.58003 0.59776 0.61104 0.67605 0.68508 0.73311 0.75942 0.76381 0.80554 0.81154 0.82601 0.83681 0.87515 0.91732 0.96845 1.00852 1.03638 1.04418 1.08765 1.09875 1.19389 1.21152 1.35234 1.56886 1.63148 1.73206 22.27719 22.39030 22.49551 22.52483 22.65996 31.47740 41.44072 41.49333 41.53422</array>
                     <matrix cols="100"
                             dataType="xsd:double"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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               </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">
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                                 x3="-0.999209"
                                 y3="0.928649"
                                 z3="-0.002817">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.093278"
                                 y3="-1.128391"
                                 z3="-0.138136">
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                              </property>
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                           <atom elementType="O"
                                 id="a3"
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                                 y3="2.090523"
                                 z3="0.17294">
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                           <atom elementType="N"
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                                 x3="1.446134"
                                 y3="-0.17756"
                                 z3="0.037874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.356696"
                                 y3="-1.041945"
                                 z3="-0.041629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.036526"
                                 y3="-0.460026"
                                 z3="-0.067899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.31472"
                                 y3="1.613901"
                                 z3="-0.021198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.509832"
                                 y3="-2.395863"
                                 z3="-0.096359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.808279"
                                 y3="0.990634"
                                 z3="0.104187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.073355"
                                 y3="2.683451"
                                 z3="0.040672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.920809"
                                 y3="1.288236"
                                 z3="0.840398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.849695"
                                 y3="1.376247"
                                 z3="-0.955598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.503189"
                                 y3="-2.851218"
                                 z3="-0.079356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.376895"
                                 y3="-3.030738"
                                 z3="-0.157978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 5 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.0584</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5NO3/c1-4(6-3-7)5(8)9-2/h1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,9,5,6,4,3,2,1/CRV:1.3,3.2,4.3,5.3,6.2,7.1,8.1/rA:14OO1O1N2C3C3CC3C2HHHHH/rB:;;;s4;s1s2s5;s1;s5;s3s4;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 2.333819 0.000000 3.519625 5.470063 0.000000 2.684224 3.669128 2.433802 0.000000 2.392327 2.453398 3.702284 1.392967 0.000000 1.390701 1.252346 4.221282 2.500915 1.510095 0.000000 1.483401 2.753702 4.661674 4.166156 3.767016 2.436625 0.000000 3.652169 2.895585 4.844719 2.411544 1.363649 2.477800 4.905299 0.000000 2.810210 4.446474 1.214399 1.224836 2.501946 3.197959 4.171727 3.632429 0.000000 2.057914 3.816086 4.433631 4.535659 4.448652 3.311836 1.098191 5.700094 4.235180 0.000000 2.129051 2.735402 5.342198 4.675767 4.117008 2.726160 1.102610 5.120488 4.795294 1.817792 0.000000 2.128951 2.741099 5.337939 4.674982 4.118730 2.729010 1.102625 5.123820 4.792553 1.817702 1.799557 0.000000 4.533790 3.988254 5.014890 2.676835 2.142274 3.488278 5.875126 1.092884 3.858315 6.590800 6.128033 6.130813 0.000000 4.010997 2.562282 5.796701 3.391521 2.122967 2.655520 5.034536 1.092313 4.584228 5.964009 5.110948 5.115903 1.890271 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0853945 1.3777622 0.8341104</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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14.</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 2080 NPrTT= 10935 LenC2= 1991 LenP2D= 7344.</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= 100 RedAO= T EigKep= 1.88D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14.</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">-473.129203121822</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.190276353848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061073232027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.254078150122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063801796274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-472.665432467681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.588645682442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.288671660880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.623239193199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.343955354515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055283693635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.348776764382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004821409868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.349268687220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000491922838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.349317771471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049084251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.349321607402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003835931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.349347433932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025826529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.349347115149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000318782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.349347514029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000398880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.349347513398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.349347526037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.349347527645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.349347527682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.349347527685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.349347527692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-473.349347528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.717347076685e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.945625251251e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.821263018748e+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=13727215.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49778 IEndB=       49778 NGot=   939524096 MDV=   926720544</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720544 LenY=   926710103</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=   5050 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">-4.75682319e-01 1.82241078e-02 -1.67489015e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">8 8 8 7 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018253019 0.008542442 0.001081905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057129786 -0.042609562 -0.004118399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024420348 0.073138972 0.004244225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012696615 0.006421672 -0.000200741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005252594 0.014208757 0.000846031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052235258 0.026878271 0.003208277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002305846 0.007689631 0.000428938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000398527 -0.027519505 -0.001230731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016139024 -0.075383631 -0.004021904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005857362 0.003712994 -0.000044695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005501617 0.000302955 0.002700144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005271015 0.000558129 -0.003059498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007844829 0.002476475 0.000407530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008115004 0.001582401 -0.000241082</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075383631</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023095916</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">-473.359563298575</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359579242923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015944348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359577397249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001845674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359579605851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002208601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359579638937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359579674262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359579678575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359579679180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359579679194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359579679190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-473.359579679</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.712412689018e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.931886502423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.756028419304e+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=13727215.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49778 IEndB=       49778 NGot=   939524096 MDV=   926720544</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720544 LenY=   926710103</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=   5050 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="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                     <array dataType="xsd:string" dictRef="x:label" size="100">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="100">-18.830698 -18.825421 -18.779780 -14.053506 -10.052106 -10.050263 -9.996619 -9.966504 -9.929358 -1.031191 -1.023683 -0.952195 -0.905494 -0.755518 -0.683296 -0.614715 -0.571572 -0.505263 -0.450296 -0.446288 -0.440879 -0.421972 -0.415125 -0.408575 -0.396167 -0.379267 -0.374076 -0.327669 -0.319528 -0.285281 -0.278325 -0.243799 -0.234121 -0.107773 -0.035538 -0.029599 0.020894 0.053882 0.056929 0.082841 0.111593 0.135257 0.157052 0.159208 0.166726 0.191033 0.205102 0.209544 0.225060 0.242646 0.249808 0.273009 0.278268 0.281649 0.294708 0.317704 0.333953 0.338404 0.383644 0.413781 0.414126 0.447565 0.480666 0.536642 0.540664 0.576946 0.598793 0.611069 0.676303 0.679031 0.729442 0.764726 0.766821 0.786019 0.812537 0.825949 0.840128 0.873104 0.908670 0.981960 1.007620 1.024420 1.032167 1.076517 1.092997 1.176219 1.221813 1.347241 1.572740 1.633947 1.721654 22.266114 22.370843 22.490527 22.516156 22.639584 31.468881 41.441065 41.488922 41.527272</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="100">29.115896 29.117478 29.117079 22.044144 15.956885 15.953230 15.957702 15.958504 15.955101 2.489045 2.776468 2.817008 2.181195 1.808990 1.660299 1.736278 1.733025 1.713355 1.501240 1.332204 2.588718 1.489117 2.155140 1.474252 1.646117 1.400204 1.336868 2.168429 1.773741 2.205357 2.293443 2.421619 1.742505 1.810452 2.325825 2.260368 2.077954 2.245960 2.341367 1.254231 1.223580 2.243583 1.059323 1.106012 1.334133 1.656250 1.195416 1.954849 1.431853 1.116112 2.213065 1.643480 2.050062 1.329583 1.360078 1.656827 1.646320 1.388897 2.264463 1.461314 2.575984 2.123104 2.737910 2.170619 2.765349 1.896477 2.239047 2.391514 2.705493 2.466436 2.692240 2.677193 2.557916 2.809791 2.657373 3.005022 4.183899 2.980496 3.031430 2.938197 2.631378 2.978921 2.504316 2.688393 2.644550 2.636999 2.955800 3.815580 4.969497 5.074576 5.407579 57.410556 57.402663 57.390921 57.388835 57.396407 80.067954 105.846258 105.849034 105.840853</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.712412689018D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT424.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 07:25:02 2017</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O N C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.294314 -0.194251 -0.094461 -0.025103 0.184553 0.226374 -0.496954 -0.590019 0.042918 0.241066 0.245762 0.245787 0.251837 0.256806</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="28">-10.05026 -9.99662 -9.96650 -9.92936 -1.03119 -1.02368 -0.95219 -0.90549 -0.75552 -0.68330 -0.61472 -0.57157 -0.50526 -0.45030 -0.44629 -0.44088 -0.42197 -0.41512 -0.40858 -0.39617 -0.37927 -0.37408 -0.32767 -0.31953 -0.28528 -0.27832 -0.24380 -0.23412</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="100">1.13239 0.85930 0.94946 0.89698 1.12840 1.03596 1.25396 0.34615 0.20906 0.47651 1.13255 0.85914 0.97858 0.85417 1.12156 1.22803 1.02234 0.26692 0.39010 0.37762 1.13263 0.85903 0.99439 0.83307 1.12546 1.05867 1.16887 0.35696 0.21988 0.39536 1.15914 0.83111 0.83842 0.57989 1.05138 0.99128 1.05833 0.19121 -0.06584 0.34558 1.17441 0.81419 0.77063 0.32407 0.81226 0.92077 0.84261 -0.01491 -0.05156 0.22105 1.17462 0.81397 0.80907 0.20898 0.91197 0.79780 0.74101 0.06645 0.05927 0.17482 1.17438 0.81432 0.75298 0.67718 0.73944 0.90431 0.98311 0.07961 0.17188 0.19897 1.17442 0.81420 0.75952 0.63496 0.97391 0.92513 0.70857 0.23337 0.10714 0.23420 1.17445 0.81444 0.78520 0.29626 0.80945 0.90660 0.80956 0.11115 0.12632 0.14046 0.51202 0.24437 0.50911 0.24323 0.50913 0.24329 0.50815 0.24188 0.50534 0.23253</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O N C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.288173 -0.231017 -0.144314 0.019503 0.186491 0.242048 -0.496176 -0.565421 0.026107 0.243605 0.247660 0.247577 0.249978 0.262131</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.82086047e-01 -1.06449448e-01 -2.21235951e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2253 -0.2706 -0.0562</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2561</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.7094 -49.9256 -50.9103</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.8265 -0.6795 -0.4398</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1943 1.5895 0.6048 -12.8265 -0.6795 -0.4398</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.5212 -23.4295 1.6294 -8.4075 6.9197 0.7509 1.8702 1.5858 -1.1018 -0.1578</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-881.2897 -656.5427 -56.1849 -100.8353 -21.2411 -82.2553 -14.5353 -15.1005 -16.2053 -275.0709 -146.5604 -133.1434 -9.3069 -8.5053 -5.5550</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">-473.3595797</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.899E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.095E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.6314092,1.1817369,0.4496723,-9.5362016,-0.5052085,-0.3269951</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H5N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.482086 -0.1064494 -0.0221236</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.99920933"
                        y3="0.92864944"
                        z3="-0.00281739">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000110021 0.000315225 -0.000001691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000065571 0.000109045 -0.000004288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000108836 0.000243731 0.000018255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000067343 -0.000084512 -0.000002136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000141204 0.000046834 -0.000004667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000150486 -0.000401140 0.000010579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000172783 -0.000116343 0.000005441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000040240 0.000077725 -0.000001577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000068777 -0.000163655 -0.000018879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000017416 0.000013427 0.000002149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020509 0.000005511 0.000011743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019963 0.000009852 -0.000010180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007747 -0.000034844 -0.000003193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014109 -0.000020857 -0.000001555</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.09327826"
                        y3="-1.12839077"
                        z3="-0.13813626"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.318458"
                        y3="2.09052275"
                        z3="0.17293993"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.44613429"
                        y3="-0.17756019"
                        z3="0.03787426"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.35669641"
                        y3="-1.04194514"
                        z3="-0.04162946"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.03652565"
                        y3="-0.46002638"
                        z3="-0.06789904"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.31472049"
                        y3="1.61390133"
                        z3="-0.02119794"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.50983205"
                        y3="-2.39586275"
                        z3="-0.09635877"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.80827884"
                        y3="0.99063417"
                        z3="0.10418658"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.07335534"
                        y3="2.68345144"
                        z3="0.04067157"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.9208087"
                        y3="1.28823607"
                        z3="0.84039846"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.84969539"
                        y3="1.37624714"
                        z3="-0.955598"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.50318936"
                        y3="-2.85121802"
                        z3="-0.07935592"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.37689478"
                        y3="-3.03073808"
                        z3="-0.15797802"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.0584</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H5NO3/c1-4(6-3-7)5(8)9-2/h1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,9,5,6,4,3,2,1/CRV:1.3,3.2,4.3,5.3,6.2,7.1,8.1/rA:14OO1O1N2C3C3CC3C2HHHHH/rB:;;;s4;s1s2s5;s1;s5;s3s4;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000194960</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H5NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.99921"
                        y3="0.92865"
                        z3="-0.00282"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.09328"
                        y3="-1.12839"
                        z3="-0.13814"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.31846"
                        y3="2.09052"
                        z3="0.17294"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.44613"
                        y3="-0.17756"
                        z3="0.03787"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3567"
                        y3="-1.04195"
                        z3="-0.04163"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.03653"
                        y3="-0.46003"
                        z3="-0.0679"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.31472"
                        y3="1.6139"
                        z3="-0.0212"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.50983"
                        y3="-2.39586"
                        z3="-0.09636"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.80828"
                        y3="0.99063"
                        z3="0.10419"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.07335"
                        y3="2.68345"
                        z3="0.04067"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.92081"
                        y3="1.28824"
                        z3="0.8404"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.8497"
                        y3="1.37625"
                        z3="-0.9556"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.50319"
                        y3="-2.85122"
                        z3="-0.07936"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.3769"
                        y3="-3.03074"
                        z3="-0.15798"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
               </bondArray>
               <formula concise="C 5 H 5 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.0584</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/C5H5NO3/c1-4(6-3-7)5(8)9-2/h1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,9,5,6,4,3,2,1/CRV:1.3,3.2,4.3,5.3,6.2,7.1,8.1/rA:14OO1O1N2C3C3CC3C2HHHHH/rB:;;;s4;s1s2s5;s1;s5;s3s4;s7;s7;s7;s8;s8;/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-7726.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=000194960-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">000194960</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">16 16 16 14 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">0 0 0 2 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000366 0.000104 0.008473 0.002359</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">-3.627600e-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">411.6828366796</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">33</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.999209"
                                 y3="0.928649"
                                 z3="-0.002817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.093278"
                                 y3="-1.128391"
                                 z3="-0.138136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.318458"
                                 y3="2.090523"
                                 z3="0.17294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.446134"
                                 y3="-0.17756"
                                 z3="0.037874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.356696"
                                 y3="-1.041945"
                                 z3="-0.041629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.036526"
                                 y3="-0.460026"
                                 z3="-0.067899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.31472"
                                 y3="1.613901"
                                 z3="-0.021198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.509832"
                                 y3="-2.395863"
                                 z3="-0.096359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.808279"
                                 y3="0.990634"
                                 z3="0.104187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.073355"
                                 y3="2.683451"
                                 z3="0.040672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.920809"
                                 y3="1.288236"
                                 z3="0.840398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.849695"
                                 y3="1.376247"
                                 z3="-0.955598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.503189"
                                 y3="-2.851218"
                                 z3="-0.079356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.376895"
                                 y3="-3.030738"
                                 z3="-0.157978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 5 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.0584</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5NO3/c1-4(6-3-7)5(8)9-2/h1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,9,5,6,4,3,2,1/CRV:1.3,3.2,4.3,5.3,6.2,7.1,8.1/rA:14OO1O1N2C3C3CC3C2HHHHH/rB:;;;s4;s1s2s5;s1;s5;s3s4;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 2.333819 0.000000 3.519624 5.470063 0.000000 2.684224 3.669127 2.433802 0.000000 2.392326 2.453397 3.702284 1.392967 0.000000 1.390700 1.252346 4.221282 2.500915 1.510095 0.000000 1.483401 2.753702 4.661673 4.166155 3.767015 2.436624 0.000000 3.652169 2.895585 4.844720 2.411545 1.363649 2.477801 4.905298 0.000000 2.810210 4.446474 1.214399 1.224836 2.501946 3.197959 4.171727 3.632430 0.000000 2.057914 3.816086 4.433631 4.535658 4.448651 3.311835 1.098190 5.700093 4.235180 0.000000 2.129052 2.735402 5.342198 4.675767 4.117008 2.726160 1.102610 5.120488 4.795294 1.817791 0.000000 2.128951 2.741099 5.337939 4.674981 4.118730 2.729009 1.102625 5.123820 4.792553 1.817702 1.799557 0.000000 4.533790 3.988253 5.014890 2.676835 2.142274 3.488278 5.875125 1.092884 3.858315 6.590799 6.128033 6.130812 0.000000 4.010997 2.562282 5.796702 3.391521 2.122967 2.655520 5.034535 1.092313 4.584228 5.964008 5.110948 5.115902 1.890271 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H5NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.591419"
                                 y3="-1.079082"
                                 z3="-0.000569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.269937"
                                 y3="0.542425"
                                 z3="0.000957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.927183"
                                 y3="-1.163895"
                                 z3="0.000202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.394558"
                                 y3="0.726727"
                                 z3="0.000241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.089687"
                                 y3="1.214238"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.05682"
                                 y3="0.231432"
                                 z3="0.000417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.631932"
                                 y3="-2.136348"
                                 z3="-0.000444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.183529"
                                 y3="2.550237"
                                 z3="-0.000697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.100964"
                                 y3="-0.27388"
                                 z3="0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.070839"
                                 y3="-3.080369"
                                 z3="-0.004989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.265417"
                                 y3="-2.041083"
                                 z3="-0.897869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.259537"
                                 y3="-2.046441"
                                 z3="0.901671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.621407"
                                 y3="3.289476"
                                 z3="-0.001111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.224348"
                                 y3="2.881662"
                                 z3="-0.000903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 5 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.0584</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H5NO3/c1-4(6-3-7)5(8)9-2/h1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,9,5,6,4,3,2,1/CRV:1.3,3.2,4.3,5.3,6.2,7.1,8.1/rA:14OO1O1N2C3C3CC3C2HHHHH/rB:;;;s4;s1s2s5;s1;s5;s3s4;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0853949 1.3777623 0.8341105</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= 2080 NPrTT= 10935 LenC2= 1991 LenP2D= 7344.</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= 100 RedAO= T EigKep= 1.88D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14.</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">-473.138916490088</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.185212376008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046295885920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.210063436363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024851060356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-472.748734913738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.461328522625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.325389180342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.576654266604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.327207685697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001818505355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.323689661518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003518024179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.358670985172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034981323654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359410001389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000739016217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359570169848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160168459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359571301919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001132071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359596328918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025026999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359593045113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003283806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359596523609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003478496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359596645748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359596660251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359596664998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359596665583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359596665602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.359596665606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-473.359596666</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.712411912982e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.931886336428e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.756027117845e+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=13727379.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49942 IEndB=       49942 NGot=   939524096 MDV=   926720380</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720380 LenY=   926709939</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=   5050 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=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 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=11111111111111</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= 939523852 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=13714134.</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= 5050 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 0 Test12= 4.91D-15 2.22D-09 XBig12= 2.08D+02 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 4.91D-15 2.22D-09 XBig12= 1.01D+02 2.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 4.91D-15 2.22D-09 XBig12= 3.99D-01 9.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 4.91D-15 2.22D-09 XBig12= 2.55D-04 2.55D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 4 Test12= 4.91D-15 2.22D-09 XBig12= 1.48D-07 5.36D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 4.91D-15 2.22D-09 XBig12= 6.25D-12 3.92D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.91D-15 2.22D-09 XBig12= 3.82D-16 2.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 212 with 45 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 71.49 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">80.709 -18.024 100.707 -0.004 -0.015 33.056</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">161.670 -82.095 231.923 -0.012 -0.033 46.534</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">PT251.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 07:26:23 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-18.83070 -18.82543 -18.77978 -14.05351 -10.05211 -10.05027 -9.99663 -9.96650 -9.92936 -1.03119 -1.02369 -0.95220 -0.90550 -0.75552 -0.68330 -0.61472 -0.57157 -0.50526 -0.45030 -0.44629 -0.44088 -0.42198 -0.41513 -0.40858 -0.39617 -0.37927 -0.37408 -0.32767 -0.31953 -0.28529 -0.27833 -0.24380 -0.23413</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="67">-0.10777 -0.03554 -0.02960 0.02089 0.05388 0.05693 0.08284 0.11159 0.13526 0.15705 0.15921 0.16672 0.19103 0.20509 0.20953 0.22506 0.24263 0.24980 0.27300 0.27828 0.28163 0.29469 0.31769 0.33391 0.33842 0.38364 0.41380 0.41410 0.44755 0.48067 0.53666 0.54066 0.57696 0.59878 0.61107 0.67631 0.67902 0.72943 0.76472 0.76681 0.78601 0.81255 0.82595 0.84012 0.87309 0.90865 0.98193 1.00759 1.02442 1.03217 1.07651 1.09299 1.17619 1.22182 1.34723 1.57274 1.63395 1.72165 22.26611 22.37084 22.49053 22.51615 22.63958 31.46888 41.44106 41.48892 41.52727</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O N C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">-0.288161 -0.231008 -0.144305 0.019508 0.186475 0.242074 -0.496173 -0.565415 0.026059 0.243601 0.247662 0.247577 0.249987 0.262120</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 O N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.288161 -0.231008 -0.144305 0.019508 0.186475 0.242074 0.242666 -0.053308 0.026059</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.91903861e-01 -4.71147423e-02 -6.97129533e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.07088909e+01 -1.80239447e+01 1.00706551e+02 -3.57897333e-03 -1.45677750e-02 3.30561045e+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">-1.9898 0.0003 0.0008 0.0009 5.3199 10.0458 56.7922 67.8364 83.4366</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="36">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="36">56.7913 67.8212 83.4358 130.6540 160.6946 214.7252 320.1980 362.0198 441.9984 459.6597 496.6567 556.2059 564.6400 705.0429 750.7899 756.5515 851.8472 953.3663 960.9723 1114.8820 1115.9407 1152.0805 1219.0209 1372.8534 1423.8414 1453.3478 1461.5599 1465.2366 1623.7446 1647.6259 2304.1259 3009.4313 3113.4639 3133.5685 3158.6354 3256.5306</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">4.4639 8.1580 1.1671 5.0919 4.4867 4.0677 4.8811 3.5319 4.9618 12.1495 12.1050 11.7003 4.8509 1.6943 6.0268 2.3260 2.6556 5.6329 1.3720 3.2177 1.2673 1.5264 4.7954 1.4787 1.1794 1.0493 1.1820 2.6576 9.5130 6.9247 12.7047 1.0295 1.1049 1.0609 1.1051 1.1176</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0085 0.0221 0.0048 0.0512 0.0683 0.1105 0.2949 0.2727 0.5711 1.5125 1.7593 2.1326 0.9112 0.4962 2.0016 0.7844 1.1354 3.0165 0.7465 2.3564 0.9298 1.1937 4.1986 1.6420 1.4088 1.3058 1.4876 3.3617 14.7775 11.0757 39.7400 5.4936 6.3106 6.1378 6.4961 6.9828</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">2.7870 0.9690 0.7721 4.5301 3.5587 1.2989 18.8578 1.5354 4.6104 7.8213 12.2394 25.8768 3.2468 4.2331 25.2373 12.3415 3.6950 12.4762 75.5606 174.8511 0.8582 50.9817 148.1331 28.9247 21.9159 16.1343 7.8075 2.5818 199.7593 1.8134 1046.6534 24.5657 22.4256 4.0639 10.0238 0.3548</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">8 8 8 7 6 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">0.00 0.00 -0.20 0.00 0.00 0.33 0.00 0.00 0.18 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 -0.17 0.00 0.00 0.06 0.00 0.00 -0.58 -0.30 0.24 0.10 0.30 -0.24 0.10 0.00 0.00 -0.27 0.00 0.00 -0.14 -0.20 -0.08 0.00 -0.05 0.08 0.00 0.45 0.25 0.00 -0.04 -0.16 0.00 -0.01 -0.11 0.00 -0.07 -0.03 0.00 -0.33 0.05 0.00 0.06 -0.10 0.00 0.22 0.04 0.00 -0.44 -0.02 0.00 -0.32 0.12 0.00 -0.32 0.13 0.00 0.09 -0.13 0.00 0.07 -0.05 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.51 -0.37 0.32 0.35 0.38 -0.32 0.34 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 0.21 0.00 0.00 -0.35 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 0.15 0.00 0.00 0.31 0.00 0.00 -0.05 0.00 0.00 0.28 -0.09 -0.17 0.20 0.09 0.17 0.20 0.00 0.00 0.42 0.00 0.00 0.52 0.00 0.00 0.34 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 -0.26 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 -0.22 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.47 0.17 0.33 -0.31 -0.17 -0.33 -0.31 0.00 0.00 -0.13 0.00 0.00 0.19 0.05 -0.12 0.00 0.14 -0.10 0.00 -0.09 -0.02 0.00 0.13 0.17 0.00 0.06 0.00 0.00 0.15 -0.09 0.00 -0.25 0.13 0.00 -0.15 -0.04 0.00 0.03 0.08 0.00 -0.51 -0.02 0.00 -0.22 0.33 0.01 -0.22 0.32 0.00 -0.28 0.09 0.00 -0.21 -0.22 0.00 -0.16 -0.04 0.00 0.08 0.33 0.00 -0.02 -0.05 0.00 0.14 0.10 0.00 0.06 -0.05 0.00 0.00 0.00 0.00 0.04 -0.24 0.00 -0.18 -0.10 0.00 0.08 0.05 0.00 0.25 -0.12 0.00 0.03 -0.40 -0.01 0.03 -0.40 0.01 -0.35 0.08 0.00 -0.25 -0.35 0.00 0.09 0.12 0.00 0.01 0.05 0.00 0.10 -0.06 0.00 -0.05 -0.17 0.00 0.01 -0.02 0.00 0.02 0.06 0.00 0.08 0.18 0.00 -0.27 -0.08 0.00 0.01 -0.13 0.00 0.03 0.15 0.00 0.08 0.22 0.01 0.08 0.22 0.00 -0.53 0.21 0.00 -0.38 -0.44 0.00 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.42 0.00 0.00 0.27 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 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                     </module>
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               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="14">8 8 8 7 6 6 6 6 6 1 1 1 1 1</array>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">127.02694</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">865.41938 1309.90756 2163.67165</array>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                             dictRef="cc:zpe.correction"
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                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">96.996</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.431</scalar>
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                        <list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.736</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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