<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243454</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.16253"
                        y3="0.0104"
                        z3="0.05376"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.46501"
                        y3="1.18729"
                        z3="0.0587"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.56113"
                        y3="2.22345"
                        z3="0.16944"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.31789"
                        y3="1.78743"
                        z3="-0.6395"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.24451"
                        y3="1.22063"
                        z3="0.08774"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.71937"
                        y3="1.11503"
                        z3="0.41912"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7353"
                        y3="-1.32125"
                        z3="-0.02544"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.82433"
                        y3="-2.17666"
                        z3="-0.10704"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.56676"
                        y3="-0.06076"
                        z3="0.01744"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.99974"
                        y3="-1.36866"
                        z3="-0.07963"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.69213"
                        y3="-1.53127"
                        z3="-0.0069"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.58853"
                        y3="-0.52935"
                        z3="0.08048"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.02631"
                        y3="-0.76902"
                        z3="0.09279"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.90084"
                        y3="0.21579"
                        z3="0.14375"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.80198"
                        y3="-3.24889"
                        z3="-0.17823"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.02196"
                        y3="-1.71158"
                        z3="-0.12553"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.99667"
                        y3="-2.58194"
                        z3="-0.07119"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.26309"
                        y3="0.51858"
                        z3="0.14385"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.37835"
                        y3="-1.80811"
                        z3="0.06822"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.91797"
                        y3="2.46089"
                        z3="-0.16123"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <formula concise="C8H6N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.0965999999999</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/C8H6N2O4/c11-9-6-2-1-3-7-4-5-8(14-7)10(12)13/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,10,14,7,9,6,5,4,2,3,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,12.1,13.1/rA:20OO1O1ONN2C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s2s3;s4;s1;s7;s1s5;s8s9;s7;s11;s12;s6s13;s8;s10;s11;s12;s13;s4;/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-5930.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=000243454.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">000243454</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 3 4 4 5 6 7 7 8 8 9 10 11 11 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">7 9 5 5 6 20 9 14 8 11 10 15 10 16 12 17 13 18 14 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.4007 1.4065 1.2213 1.2163 1.3896 1.021 1.4513 1.2468 1.3872 1.4429 1.4266 1.0748 1.3811 1.0792 1.3472 1.0958 1.4577 1.0991 1.3181 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">7 6 2 2 3 4 1 1 8 7 7 10 1 1 5 8 8 9 7 7 12 11 11 13 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">1 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">9 20 3 9 9 14 8 11 11 10 15 15 5 10 10 9 16 16 12 17 17 13 18 18 14 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">104.7708 102.4431 125.845 116.1956 117.9594 117.6138 110.4938 116.0645 133.4417 107.2432 127.0654 125.6914 114.8549 111.2675 133.8776 106.2246 126.844 126.9314 123.4222 114.4401 122.1377 122.3135 121.0504 116.636 122.1355 118.1595 119.7023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A28 A29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0207</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">191.6004</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">9 9 7 7 20 2 2 3 3 4 4 1 1 11 11 1 1 8 8 7 7 15 15 1 1 5 5 7 7 17 17 11 11 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 1 1 1 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">7 7 9 9 6 9 9 9 9 13 13 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">8 11 5 10 14 1 10 1 10 12 19 10 15 10 15 12 17 12 17 9 16 9 16 8 16 8 16 13 18 13 18 14 19 14 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">0.0028 -179.9801 179.9966 -0.005 179.3252 -179.9674 0.0346 0.0325 -179.9655 -93.8756 92.8619 0.0003 179.9887 179.9791 -0.0324 0.0002 -179.9399 -179.9777 0.0822 -0.0033 -179.9993 -179.992 0.012 0.0052 -179.9988 -179.9968 -0.0008 -179.7918 0.0478 0.1438 179.9834 178.2177 -2.3804 -1.6285 177.7733</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4656 NPrTT= 24622 LenC2= 4005 LenP2D= 13740.</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= 152 RedAO= T EigKep= 1.58D-03 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 12 out of a maximum of 94</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="54">0.01013 0.01321 0.01445 0.01523 0.01646 0.01785 0.01856 0.01963 0.02047 0.02081 0.02133 0.02175 0.02327 0.02663 0.03003 0.04419 0.05416 0.09963 0.11499 0.14983 0.15555 0.16004 0.16014 0.16038 0.19188 0.21396 0.22003 0.22169 0.22499 0.22875 0.24152 0.25009 0.25085 0.26529 0.31022 0.33801 0.33972 0.34142 0.34178 0.36098 0.36523 0.36750 0.38384 0.39841 0.40913 0.43895 0.45154 0.46368 0.48208 0.55715 0.61860 0.70510 0.88996 0.96066</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.97742326D-08.</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">0.00094994 0.00000084</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000051 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="84">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="84">2.67582 2.64571 2.46073 2.44613 2.81522 1.88158 2.70356 2.36812 2.66139 2.71167 2.69917 2.05627 2.63341 2.05343 2.61074 2.07285 2.73549 2.07219 2.55198 2.07911 1.84876 1.76427 2.18433 2.02369 2.07516 2.04024 1.90116 2.06864 2.31338 1.88126 2.18904 2.21289 2.06168 1.93966 2.28184 1.85394 2.24032 2.18892 2.17125 2.01331 2.09863 2.14249 2.07893 2.06176 2.17006 2.06450 2.04861 3.15219 3.33121 -0.00033 3.14143 3.14049 0.00018 3.12028 -3.14087 -0.00085 0.00019 3.14020 -1.63382 1.59727 0.00036 3.14151 -3.14144 -0.00029 -0.00251 3.13898 3.13931 -0.00239 -0.00024 -3.14139 -3.14139 0.00065 0.00004 3.14120 -3.14006 0.00110 3.14066 -0.00116 -0.00083 3.14054 3.13317 -0.00130 -0.00820 3.14052</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="84">0.00001 -0.00003 -0.00005 -0.00006 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00009 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="84">-0.00007 0.00007 -0.00010 -0.00008 -0.00004 -0.00011 -0.00007 0.00004 0.00003 0.00005 -0.00009 0.00003 0.00008 0.00004 -0.00007 0.00002 0.00007 0.00000 -0.00003 0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00005 -0.00002 0.00005 -0.00013 0.00008 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00005 -0.00007 -0.00003 -0.00002 0.00006 0.00002 0.00007 -0.00008 0.00004 -0.00004 0.00001 -0.00118 -0.00014 -0.00002 -0.00008 0.00007 0.00009 -0.00063 0.00002 -0.00001 0.00005 0.00002 0.00018 0.00036 -0.00006 -0.00003 0.00002 0.00005 0.00009 0.00016 0.00000 0.00008 0.00011 0.00001 0.00008 -0.00002 -0.00013 -0.00003 -0.00010 0.00000 0.00018 0.00010 0.00010 0.00003 -0.00001 -0.00021 0.00007 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="84">0.00009 -0.00011 0.00003 0.00001 0.00017 0.00015 0.00004 -0.00006 -0.00006 -0.00006 0.00008 -0.00005 -0.00008 -0.00004 0.00007 -0.00002 -0.00006 0.00000 0.00003 -0.00001 -0.00005 -0.00024 0.00003 0.00003 -0.00005 -0.00007 0.00001 0.00008 -0.00009 -0.00001 0.00006 -0.00004 -0.00008 0.00010 -0.00002 -0.00004 -0.00010 0.00015 0.00006 -0.00001 -0.00005 0.00000 -0.00008 0.00008 0.00001 0.00006 -0.00007 -0.00026 -0.00053 -0.00007 -0.00010 0.00010 0.00016 -0.00026 0.00005 -0.00003 0.00007 -0.00001 -0.00014 -0.00016 -0.00005 -0.00002 -0.00001 0.00002 0.00005 0.00002 0.00001 -0.00002 0.00014 0.00000 0.00012 -0.00003 -0.00019 -0.00005 -0.00012 0.00002 -0.00006 0.00002 -0.00003 0.00005 0.00031 0.00005 0.00023 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="84">0.00001 -0.00004 -0.00006 -0.00006 0.00013 0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00021 0.00000 0.00001 -0.00001 -0.00009 0.00006 -0.00005 -0.00001 -0.00002 0.00004 -0.00002 -0.00007 0.00006 0.00000 -0.00003 -0.00005 0.00008 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00005 0.00002 -0.00007 -0.00144 -0.00067 -0.00008 -0.00018 0.00016 0.00025 -0.00089 0.00007 -0.00004 0.00012 0.00001 0.00003 0.00021 -0.00010 -0.00006 0.00001 0.00006 0.00014 0.00018 0.00001 0.00006 0.00025 0.00000 0.00020 -0.00005 -0.00032 -0.00008 -0.00021 0.00003 0.00012 0.00012 0.00007 0.00007 0.00030 -0.00016 0.00030 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="84">2.67583 2.64566 2.46067 2.44607 2.81536 1.88162 2.70353 2.36811 2.66136 2.71166 2.69915 2.05625 2.63341 2.05342 2.61074 2.07285 2.73551 2.07219 2.55198 2.07910 1.84868 1.76406 2.18433 2.02370 2.07515 2.04015 1.90122 2.06859 2.31337 1.88124 2.18908 2.21287 2.06161 1.93972 2.28185 1.85391 2.24027 2.18900 2.17128 2.01328 2.09863 2.14251 2.07891 2.06176 2.17011 2.06452 2.04854 3.15074 3.33054 -0.00042 3.14125 3.14066 0.00043 3.11939 -3.14079 -0.00089 0.00030 3.14021 -1.63378 1.59747 0.00026 3.14146 -3.14143 -0.00022 -0.00237 3.13916 3.13932 -0.00233 0.00001 -3.14139 -3.14119 0.00060 -0.00028 3.14112 -3.14028 0.00112 3.14077 -0.00104 -0.00075 3.14061 3.13347 -0.00146 -0.00790 3.14036</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">0.000092 0.000017 0.005179 0.000950</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">-1.516116e-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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 3 4 4 5 6 7 7 8 8 9 10 11 11 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">7 9 5 5 6 20 9 14 8 11 10 15 10 16 12 17 13 18 14 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.416 1.4 1.3022 1.2944 1.4898 0.9957 1.4307 1.2532 1.4083 1.435 1.4283 1.0881 1.3935 1.0866 1.3815 1.0969 1.4476 1.0966 1.3505 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">7 6 2 2 3 4 1 1 8 7 7 10 1 1 5 8 8 9 7 7 12 11 11 13 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">1 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">9 20 3 9 9 14 8 11 11 10 15 15 5 10 10 9 16 16 12 17 17 13 18 18 14 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">105.9259 101.0851 125.1529 115.9491 118.898 116.8973 108.9287 118.5242 132.5471 107.7881 125.4225 126.7894 118.1255 111.1344 130.74 106.2228 128.3611 125.4161 124.4032 115.3543 120.2425 122.7559 119.1139 118.1302 124.3352 118.2869 117.3768</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.6069</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">9 9 7 7 20 2 2 3 3 4 4 1 1 11 11 1 1 8 8 7 7 15 15 1 1 5 5 7 7 17 17 11 11 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 1 1 1 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">7 7 9 9 6 9 9 9 9 13 13 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="34">8 11 5 10 14 1 10 1 10 12 19 10 15 10 15 12 17 12 17 9 16 9 16 8 16 8 16 13 18 13 18 14 19 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="34">-0.019 179.9909 179.937 0.0103 178.7787 -179.9584 -0.0487 0.0106 179.9203 -93.6108 91.5167 0.0207 179.9955 -179.9911 -0.0164 -0.1435 179.8505 179.8692 -0.1368 -0.014 -179.9883 -179.9883 0.0374 0.0022 179.9775 -179.9124 0.0629 179.9464 -0.0666 -0.0473 179.9396 179.5175 -0.0745 -0.4696</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.162533"
                                 y3="0.010402"
                                 z3="0.053764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.465005"
                                 y3="1.187286"
                                 z3="0.058703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.56113"
                                 y3="2.223454"
                                 z3="0.169438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.317893"
                                 y3="1.78743"
                                 z3="-0.639497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.244507"
                                 y3="1.220627"
                                 z3="0.087743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.719368"
                                 y3="1.115029"
                                 z3="0.419119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.735299"
                                 y3="-1.321245"
                                 z3="-0.025441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.824331"
                                 y3="-2.176665"
                                 z3="-0.107042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.566759"
                                 y3="-0.060759"
                                 z3="0.017444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.999744"
                                 y3="-1.368659"
                                 z3="-0.079632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.692132"
                                 y3="-1.531273"
                                 z3="-0.006902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.588525"
                                 y3="-0.529348"
                                 z3="0.080483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.026306"
                                 y3="-0.769021"
                                 z3="0.09279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.900838"
                                 y3="0.215793"
                                 z3="0.143748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.801982"
                                 y3="-3.248887"
                                 z3="-0.178233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.02196"
                                 y3="-1.711581"
                                 z3="-0.125531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.996672"
                                 y3="-2.58194"
                                 z3="-0.071187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.263093"
                                 y3="0.518575"
                                 z3="0.14385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.378354"
                                 y3="-1.808111"
                                 z3="0.068215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.91797"
                                 y3="2.460891"
                                 z3="-0.161232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H6N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.0965999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6N2O4/c11-9-6-2-1-3-7-4-5-8(14-7)10(12)13/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,10,14,7,9,6,5,4,2,3,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,12.1,13.1/rA:20OO1O1ONN2C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s2s3;s4;s1;s7;s1s5;s8s9;s7;s11;s12;s6s13;s8;s10;s11;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3872272 0.2523724 0.2153542</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.12769 -0.08978 -0.05377 -0.03468 -0.00146 0.02565 0.03571 0.05223 0.06290 0.08072 0.09171 0.10799 0.11898 0.12340 0.12834 0.15030 0.17284 0.17875 0.20420 0.23459 0.23675 0.25031 0.25665 0.26053 0.26503 0.29167 0.29308 0.29737 0.30546 0.30694 0.31158 0.33189 0.33704 0.35355 0.35824 0.36617 0.37819 0.39122 0.40848 0.41268 0.42764 0.42969 0.43666 0.45216 0.47172 0.48366 0.52104 0.53887 0.54927 0.55932 0.56245 0.56996 0.59112 0.61166 0.62551 0.62803 0.64292 0.64436 0.68011 0.69827 0.72311 0.74849 0.75441 0.76839 0.77921 0.80732 0.82935 0.85646 0.86521 0.88592 0.90292 0.92000 0.95003 0.96342 0.99427 1.01004 1.09043 1.15615 1.24857 1.28236 1.29752 1.32574 1.34885 1.36980 1.54419 1.59770 1.71278 1.80006 22.25072 22.39600 22.41380 22.49785 22.57199 22.69411 22.71480 22.74183 31.32082 31.41755 41.40852 41.47087 41.49087 41.59512</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="152">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="152">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="152">1.13241 0.85921 0.96161 0.89360 1.05053 1.13750 1.23113 0.23928 0.28867 0.44288 1.13260 0.85893 0.98196 0.91019 0.91594 1.36835 1.06439 0.16447 0.43605 0.36072 1.13261 0.85890 0.98395 0.90784 1.23434 1.06173 1.05105 0.34245 0.24830 0.35317 1.13254 0.85917 0.96954 0.93638 1.17874 1.13361 1.06538 0.39185 0.35647 0.35453 1.15945 0.83060 0.89890 0.53914 0.98744 1.00577 1.00763 0.05655 0.15761 0.29139 1.15991 0.83016 0.91465 0.68744 0.93092 0.93198 1.00159 0.18712 0.16599 0.20040 1.17446 0.81388 0.78185 0.32696 0.96253 0.74148 0.83195 -0.11269 -0.12596 0.19702 1.17428 0.81420 0.75064 0.51760 0.88412 0.95875 0.81398 0.01933 0.18238 0.26017 1.17435 0.81407 0.77791 0.26580 0.72127 0.88511 0.93309 0.00218 -0.01055 0.21026 1.17435 0.81418 0.75812 0.50255 0.97005 0.88824 0.77499 0.15472 0.05157 0.22301 1.17430 0.81406 0.75163 0.52038 0.89948 0.94934 0.80142 0.04764 0.12575 0.25438 1.17442 0.81404 0.76427 0.49553 0.90046 0.96131 0.74132 0.00448 0.08582 0.20907 1.17428 0.81421 0.74643 0.47912 0.90432 0.92830 0.82818 0.05573 0.09365 0.25224 1.17445 0.81386 0.78161 0.26299 0.85894 0.87205 0.82030 0.11472 0.07814 0.19486 0.51442 0.20964 0.50881 0.19962 0.51246 0.24284 0.50846 0.21141 0.50537 0.25311 0.46954 0.14702</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9295 -4.5891 -0.0119</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0416</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.7876 -71.2252 -83.2490</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.7304 2.4938 0.7181</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2997 5.8620 -6.1617 18.7304 2.4938 0.7181</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">158.6244 -19.1770 -3.2646 49.8801 5.2897 5.3670 -17.5378 6.2423 -3.2181 4.1025</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4321.9286 -845.4980 -104.5837 492.1921 80.8318 54.7607 0.5365 14.2722 -4.0780 -712.7078 -868.0196 -187.9562 16.5455 19.2689 -66.2808</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.225886"
                                 y3="0.048532"
                                 z3="0.061817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.679177"
                                 y3="1.01787"
                                 z3="0.053518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.760839"
                                 y3="2.287993"
                                 z3="0.191091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.524697"
                                 y3="1.761452"
                                 z3="-0.681472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.385223"
                                 y3="1.158327"
                                 z3="0.093287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.866075"
                                 y3="1.070506"
                                 z3="0.46228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.740493"
                                 y3="-1.278925"
                                 z3="-0.023356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.834978"
                                 y3="-2.160719"
                                 z3="-0.112725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.621922"
                                 y3="-0.049594"
                                 z3="0.021935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.029417"
                                 y3="-1.378005"
                                 z3="-0.084015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.67842"
                                 y3="-1.492147"
                                 z3="-0.005786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.618227"
                                 y3="-0.483732"
                                 z3="0.086549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.042859"
                                 y3="-0.739867"
                                 z3="0.102379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.988646"
                                 y3="0.220782"
                                 z3="0.182115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.767446"
                                 y3="-3.244005"
                                 z3="-0.189905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.060167"
                                 y3="-1.718531"
                                 z3="-0.132564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.996837"
                                 y3="-2.539736"
                                 z3="-0.071915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.279336"
                                 y3="0.557164"
                                 z3="0.150724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.385717"
                                 y3="-1.783383"
                                 z3="0.039158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.142636"
                                 y3="2.378014"
                                 z3="-0.202517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H6N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.0965999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6N2O4/c11-9-6-2-1-3-7-4-5-8(14-7)10(12)13/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,10,14,7,9,6,5,4,2,3,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,12.1,13.1/rA:20OO1O1ONN2C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s2s3;s4;s1;s7;s1s5;s8s9;s7;s11;s12;s6s13;s8;s10;s11;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 3.586768 0.000000 2.718084 2.304812 0.000000 7.004066 10.257299 8.347978 0.000000 2.428039 1.302162 1.294436 8.963855 0.000000 6.190055 9.554145 7.728236 1.489751 8.260011 0.000000 1.415981 4.560089 4.104960 6.994971 3.598389 6.098300 0.000000 2.298314 4.268551 4.554180 8.358930 3.669028 7.461605 1.408348 0.000000 1.400049 2.317925 2.347813 8.375087 1.430662 7.584103 2.247906 2.257047 0.000000 2.304127 2.912188 3.686103 9.131594 2.567297 8.284470 2.291871 1.428338 1.393540 0.000000 2.450437 5.916718 5.114365 5.876126 4.852631 4.931807 1.434952 2.602997 3.601942 3.710419 0.000000 2.893595 6.474041 5.183591 4.570691 5.266016 3.620130 2.491580 3.844037 4.262806 4.735970 1.381543 0.000000 4.341129 7.919714 6.546658 3.609783 6.702497 2.594435 3.823630 5.085114 5.707249 6.108560 2.483585 1.447561 0.000000 5.218762 8.705346 7.058966 2.340705 7.433763 1.253157 4.965490 6.298657 6.618034 7.202788 3.731893 2.474744 1.350451 0.000000 3.346260 5.167302 5.633382 8.858419 4.698716 7.940021 2.223490 1.088130 3.313498 2.255159 3.014161 4.377021 5.430946 6.728725 0.000000 3.345661 2.811706 4.224362 10.211817 2.963591 9.370718 3.350435 2.268786 2.208567 1.086628 4.745686 5.815230 7.173978 8.285128 2.754439 0.000000 3.414310 6.699958 6.123420 6.274815 5.736324 5.318855 2.147165 2.857358 4.393749 4.190524 1.096907 2.153692 2.730589 4.078715 2.855026 5.123607 0.000000 2.557879 5.977087 4.395499 4.490652 4.703488 3.636658 2.735185 4.141889 3.950260 4.729200 2.141325 1.096555 2.189668 2.730293 4.883420 5.811138 3.117719 0.000000 4.962187 8.537549 7.374235 4.202427 7.382562 3.242710 4.157402 5.236517 6.252843 6.429110 2.723287 2.194392 1.100215 2.097769 5.361061 7.448146 2.508218 3.150786 0.000000 7.732494 10.909958 8.912626 0.995688 9.610163 1.944516 7.796330 9.178806 9.097315 9.912027 6.698844 5.361290 4.407126 3.072664 9.704465 10.994715 7.119029 5.204994 4.997623 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4239139 0.2358294 0.2042484</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= 147 147 148 148 148 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4656 NPrTT= 24622 LenC2= 3978 LenP2D= 13585.</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= 152 RedAO= T EigKep= 1.65D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20.</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">-717.399844854247</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.507278492874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107433638627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.674226493044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166948000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.201932861392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.472293631652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.685342797323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.483409935931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.728612831199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043270033876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.732755330653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004142499454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.735939952244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003184621591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.736030246846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090294601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.736040225749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009978903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.736075680543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035454793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.736074389648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001290894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.736075972724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001583076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.736075942984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.736076010584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.736076016918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.736076017477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.736076017532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.736076017546</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">-717.736076017545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-717.736076018</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">7.155344282210e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.231655815784e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.022624637976e+03</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=69491444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89726 IEndB=       89726 NGot=   939524096 MDV=   871823365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823365 LenY=   871799820</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.54598761e+00 -1.80550338e+00 -4.69763907e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011395259 -0.000769691 -0.000256989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.101779280 -0.006531975 -0.002654380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058743513 0.083557491 0.006853914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036285982 0.040612575 -0.018942393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035204850 -0.071601278 -0.004014251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011938366 -0.013513229 0.030168519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023652610 0.001153584 0.000922278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007344695 -0.000209999 -0.000193168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007801582 0.007388543 0.000611062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004138414 -0.000381345 -0.000130039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026287882 -0.023113770 -0.001929218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025061408 0.017918566 0.000840323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023975437 -0.017505735 0.000150456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012974814 0.008001174 0.004149153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002143356 -0.009093532 -0.000551360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005839128 0.000181442 -0.000126345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002733509 0.000191066 -0.000026855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001620333 -0.002701356 -0.000475835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001007784 -0.001107071 -0.000988094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011290613 -0.012475460 -0.013406778</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.101779280</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024706694</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">-717.758581186554</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758589815514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008628960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758589448222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000367292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758589797236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000349014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758589896893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758589910609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758589912730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758589912857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758589912886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758589912880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-717.758589913</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">7.146595192175e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.201771007528e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.008260601010e+03</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=69491444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89726 IEndB=       89726 NGot=   939524096 MDV=   871823365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823365 LenY=   871799820</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=  11628 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="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="152">-18.867900 -18.829314 -18.795680 -18.793544 -14.213035 -14.096205 -10.027202 -10.008808 -9.983088 -9.962425 -9.957076 -9.952504 -9.949992 -9.949169 -1.107194 -1.059365 -1.000129 -0.947721 -0.843381 -0.788085 -0.780144 -0.757135 -0.709715 -0.645508 -0.586400 -0.569940 -0.531804 -0.522039 -0.502177 -0.485563 -0.477684 -0.454350 -0.440214 -0.435700 -0.422085 -0.421278 -0.407669 -0.396747 -0.379066 -0.363233 -0.354158 -0.344479 -0.308721 -0.292148 -0.263815 -0.259817 -0.254206 -0.253669 -0.234614 -0.210919 -0.145476 -0.108715 -0.064252 -0.052543 -0.011275 0.015116 0.033955 0.037937 0.048168 0.070224 0.084153 0.094854 0.100732 0.106867 0.114990 0.136125 0.149491 0.170751 0.190147 0.213802 0.225363 0.232552 0.237215 0.249505 0.259338 0.271796 0.284286 0.287486 0.292695 0.302263 0.306283 0.321386 0.332621 0.341129 0.352426 0.359443 0.373977 0.387687 0.391590 0.393897 0.412751 0.421548 0.430435 0.444784 0.460714 0.472144 0.516599 0.527869 0.548779 0.551669 0.557285 0.564138 0.586102 0.594010 0.623535 0.631004 0.639518 0.648235 0.671189 0.693448 0.719755 0.750461 0.761139 0.763438 0.770356 0.806638 0.830233 0.837943 0.859936 0.887861 0.897259 0.910926 0.934710 0.947910 0.982640 1.011129 1.096487 1.145554 1.243154 1.280887 1.311084 1.325680 1.342560 1.361811 1.500565 1.562551 1.700388 1.732507 22.239286 22.388582 22.399993 22.489933 22.554967 22.669211 22.692966 22.717728 31.337474 31.412835 41.393370 41.452847 41.477197 41.550032</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">29.115387 29.118794 29.117069 29.117336 22.046923 22.048458 15.954941 15.955561 15.950159 15.956134 15.954911 15.955719 15.954518 15.954630 2.448798 2.514622 2.495987 2.803138 2.343618 1.772282 1.875828 1.833171 1.822945 1.934068 1.697504 1.864680 1.557334 1.757240 1.806777 2.132174 1.603631 1.490075 2.340443 1.502919 1.722656 1.908342 1.688983 1.561544 1.529457 1.883008 1.810849 1.354213 1.594839 1.586316 1.670246 2.376272 2.190068 2.414709 2.567714 1.672769 2.269155 2.083170 1.941696 2.131656 2.027331 1.651656 2.528103 2.053623 1.635545 2.504773 1.444606 2.207778 1.928016 1.584296 1.535796 1.516887 2.195870 1.471294 1.453431 2.451383 1.757842 1.260518 1.973991 1.848256 1.425270 2.396399 1.416016 1.727441 1.501886 1.362970 1.519399 1.404781 1.461770 1.893561 1.454635 1.582601 2.066310 1.740392 1.865767 2.015728 2.620708 1.698355 1.733972 1.785551 1.979786 2.652433 2.067299 2.292036 2.092268 2.394409 2.173098 2.192609 2.304111 3.081366 2.418172 2.449938 2.350982 2.616467 2.418517 2.298736 2.515053 2.314326 2.452888 2.501549 2.976637 2.921524 3.604662 2.713831 2.627548 2.593409 2.795131 2.831009 2.920291 2.771174 2.970060 2.924250 3.170991 2.576448 2.903946 2.773444 3.533806 3.722002 3.063781 3.115432 4.703604 4.919735 5.431844 5.350771 57.406043 57.403940 57.402098 57.402111 57.400294 57.400009 57.392919 57.388787 80.066847 80.062723 105.853974 105.851937 105.843808 105.839371</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.146595192175D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1143.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T20:20:49.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N N C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.236834 -0.193608 -0.174335 -0.378209 0.065509 -0.010163 0.408515 -0.375449 0.226512 -0.311769 -0.338375 -0.150717 -0.276448 0.028068 0.275938 0.291576 0.244691 0.280127 0.241525 0.383445</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="45">-14.09620 -10.02720 -10.00881 -9.98309 -9.96243 -9.95708 -9.95250 -9.94999 -9.94917 -1.10719 -1.05937 -1.00013 -0.94772 -0.84338 -0.78809 -0.78014 -0.75713 -0.70972 -0.64551 -0.58640 -0.56994 -0.53180 -0.52204 -0.50218 -0.48556 -0.47768 -0.45435 -0.44021 -0.43570 -0.42208 -0.42128 -0.40767 -0.39675 -0.37907 -0.36323 -0.35416 -0.34448 -0.30872 -0.29215 -0.26381 -0.25982 -0.25421 -0.25367 -0.23461 -0.21092</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.14548 -0.10871 -0.06425 -0.05254 -0.01128 0.01512 0.03395 0.03794 0.04817 0.07022 0.08415 0.09485 0.10073 0.10687 0.11499 0.13612 0.14949 0.17075 0.19015 0.21380 0.22536 0.23255 0.23722 0.24951 0.25934 0.27180 0.28429 0.28749 0.29269 0.30226 0.30628 0.32139 0.33262 0.34113 0.35243 0.35944 0.37398 0.38769 0.39159 0.39390 0.41275 0.42155 0.43043 0.44478 0.46071 0.47214 0.51660 0.52787 0.54878 0.55167 0.55729 0.56414 0.58610 0.59401 0.62354 0.63100 0.63952 0.64824 0.67119 0.69345 0.71976 0.75046 0.76114 0.76344 0.77036 0.80664 0.83023 0.83794 0.85994 0.88786 0.89726 0.91093 0.93471 0.94791 0.98264 1.01113 1.09649 1.14555 1.24315 1.28089 1.31108 1.32568 1.34256 1.36181 1.50056 1.56255 1.70039 1.73251 22.23929 22.38858 22.39999 22.48993 22.55497 22.66921 22.69297 22.71773 31.33747 31.41283 41.39337 41.45285 41.47720 41.55003</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8989</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.5127 -72.2457 -83.6746</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.4044 3.0441 0.8132</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.0350 7.2319 -4.1969 18.4044 3.0441 0.8132</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">174.6654 -24.0207 -4.4248 49.4741 -5.9288 6.1703 -16.3735 5.6349 -4.1326 4.7393</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4743.5107 -831.5416 -109.2438 501.1175 93.1272 41.3057 -0.1053 15.6570 -4.6318 -785.6551 -930.0739 -184.8460 15.9087 19.2814 -67.0123</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">-717.7585899</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.813E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.376E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.2564402,5.3767677,-3.1203275,13.6832445,2.2632467,0.6046031</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H6N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.7136278 -2.1049008 0.0070303</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="-1.22588552"
                        y3="0.04853236"
                        z3="0.06181737">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017681 0.000048163 0.000012663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000046207 0.000007571 -0.000000409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000029921 -0.000048703 -0.000006437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003096 -0.000015892 -0.000042870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001018 0.000023458 0.000001926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000036815 0.000011274 0.000012445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000028024 -0.000031687 -0.000000106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000022946 -0.000003933 -0.000011636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000042323 -0.000018934 -0.000018812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000021395 0.000014779 0.000020558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000015427 0.000017842 0.000002676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011039 -0.000011282 0.000012493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000052043 0.000036109 -0.000028672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000076957 -0.000038559 0.000023572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007407 0.000006393 -0.000002507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007013 -0.000015915 -0.000001094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002984 -0.000001115 0.000000346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004343 -0.000001386 0.000001415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000012339 0.000006980 0.000000429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004863 0.000014838 0.000024020</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.67917714"
                        y3="1.01787027"
                        z3="0.0535184"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.76083944"
                        y3="2.28799311"
                        z3="0.1910915"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.52469728"
                        y3="1.76145159"
                        z3="-0.68147151"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.38522312"
                        y3="1.15832745"
                        z3="0.09328738"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.86607474"
                        y3="1.07050551"
                        z3="0.4622797"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.74049289"
                        y3="-1.27892498"
                        z3="-0.02335595"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.83497814"
                        y3="-2.16071853"
                        z3="-0.11272452"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.62192212"
                        y3="-0.04959396"
                        z3="0.0219352"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.02941735"
                        y3="-1.37800473"
                        z3="-0.08401541"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.67842031"
                        y3="-1.49214703"
                        z3="-0.00578589"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.61822699"
                        y3="-0.48373249"
                        z3="0.08654853"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.04285928"
                        y3="-0.73986695"
                        z3="0.10237871"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.98864599"
                        y3="0.22078215"
                        z3="0.1821152"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.76744567"
                        y3="-3.24400489"
                        z3="-0.18990531"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.06016713"
                        y3="-1.7185306"
                        z3="-0.13256434"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.99683657"
                        y3="-2.53973646"
                        z3="-0.07191461"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.27933555"
                        y3="0.55716448"
                        z3="0.15072448"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.3857169"
                        y3="-1.78338267"
                        z3="0.03915849"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.14263589"
                        y3="2.37801436"
                        z3="-0.20251741"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.0965999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6N2O4/c11-9-6-2-1-3-7-4-5-8(14-7)10(12)13/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,10,14,7,9,6,5,4,2,3,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,12.1,13.1/rA:20OO1O1ONN2C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s2s3;s4;s1;s7;s1s5;s8s9;s7;s11;s12;s6s13;s8;s10;s11;s12;s13;s4;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243454</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H6N2O4)]</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="-1.22589"
                        y3="0.04853"
                        z3="0.06182"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.67918"
                        y3="1.01787"
                        z3="0.05352"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.76084"
                        y3="2.28799"
                        z3="0.19109"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.5247"
                        y3="1.76145"
                        z3="-0.68147"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.38522"
                        y3="1.15833"
                        z3="0.09329"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.86608"
                        y3="1.07051"
                        z3="0.46228"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.74049"
                        y3="-1.27893"
                        z3="-0.02336"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.83498"
                        y3="-2.16072"
                        z3="-0.11273"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.62192"
                        y3="-0.04959"
                        z3="0.02194"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.02942"
                        y3="-1.37801"
                        z3="-0.08402"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.67842"
                        y3="-1.49215"
                        z3="-0.00579"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.61823"
                        y3="-0.48373"
                        z3="0.08655"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.04286"
                        y3="-0.73987"
                        z3="0.10238"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.98865"
                        y3="0.22078"
                        z3="0.18212"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.76745"
                        y3="-3.24401"
                        z3="-0.18991"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.06017"
                        y3="-1.71853"
                        z3="-0.13256"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.99684"
                        y3="-2.53974"
                        z3="-0.07192"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.27934"
                        y3="0.55716"
                        z3="0.15072"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.38572"
                        y3="-1.78338"
                        z3="0.03916"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.14264"
                        y3="2.37801"
                        z3="-0.20252"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <formula concise="C8H6N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.0965999999999</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/C8H6N2O4/c11-9-6-2-1-3-7-4-5-8(14-7)10(12)13/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,10,14,7,9,6,5,4,2,3,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,12.1,13.1/rA:20OO1O1ONN2C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s2s3;s4;s1;s7;s1s5;s8s9;s7;s11;s12;s6s13;s8;s10;s11;s12;s13;s4;/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-12903.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=000243454-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">000243454</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000082 0.000031 0.009773 0.003213</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">-3.216925e-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">761.0922977576</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="-1.225886"
                                 y3="0.048532"
                                 z3="0.061817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.679177"
                                 y3="1.01787"
                                 z3="0.053518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.760839"
                                 y3="2.287993"
                                 z3="0.191091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.524697"
                                 y3="1.761452"
                                 z3="-0.681472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.385223"
                                 y3="1.158327"
                                 z3="0.093287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.866075"
                                 y3="1.070506"
                                 z3="0.46228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.740493"
                                 y3="-1.278925"
                                 z3="-0.023356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.834978"
                                 y3="-2.160719"
                                 z3="-0.112725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.621922"
                                 y3="-0.049594"
                                 z3="0.021935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.029417"
                                 y3="-1.378005"
                                 z3="-0.084015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.67842"
                                 y3="-1.492147"
                                 z3="-0.005786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.618227"
                                 y3="-0.483732"
                                 z3="0.086549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.042859"
                                 y3="-0.739867"
                                 z3="0.102379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.988646"
                                 y3="0.220782"
                                 z3="0.182115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.767446"
                                 y3="-3.244005"
                                 z3="-0.189905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.060167"
                                 y3="-1.718531"
                                 z3="-0.132564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.996837"
                                 y3="-2.539736"
                                 z3="-0.071915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.279336"
                                 y3="0.557164"
                                 z3="0.150724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.385717"
                                 y3="-1.783383"
                                 z3="0.039158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.142636"
                                 y3="2.378014"
                                 z3="-0.202517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H6N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.0965999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6N2O4/c11-9-6-2-1-3-7-4-5-8(14-7)10(12)13/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,10,14,7,9,6,5,4,2,3,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,12.1,13.1/rA:20OO1O1ONN2C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s2s3;s4;s1;s7;s1s5;s8s9;s7;s11;s12;s6s13;s8;s10;s11;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 3.586768 0.000000 2.718084 2.304812 0.000000 7.004066 10.257298 8.347977 0.000000 2.428039 1.302162 1.294437 8.963854 0.000000 6.190056 9.554145 7.728236 1.489751 8.260011 0.000000 1.415981 4.560089 4.104959 6.994971 3.598388 6.098301 0.000000 2.298314 4.268552 4.554181 8.358930 3.669028 7.461606 1.408348 0.000000 1.400048 2.317925 2.347813 8.375086 1.430662 7.584104 2.247906 2.257047 0.000000 2.304126 2.912188 3.686103 9.131594 2.567297 8.284470 2.291870 1.428338 1.393540 0.000000 2.450437 5.916718 5.114364 5.876126 4.852630 4.931808 1.434952 2.602997 3.601942 3.710418 0.000000 2.893596 6.474040 5.183590 4.570691 5.266015 3.620131 2.491580 3.844037 4.262806 4.735970 1.381544 0.000000 4.341129 7.919714 6.546657 3.609784 6.702497 2.594436 3.823630 5.085114 5.707249 6.108559 2.483585 1.447561 0.000000 5.218763 8.705346 7.058965 2.340705 7.433763 1.253158 4.965490 6.298657 6.618034 7.202788 3.731893 2.474744 1.350451 0.000000 3.346259 5.167302 5.633382 8.858419 4.698715 7.940022 2.223491 1.088130 3.313498 2.255158 3.014161 4.377021 5.430946 6.728725 0.000000 3.345661 2.811706 4.224363 10.211817 2.963591 9.370718 3.350435 2.268786 2.208567 1.086628 4.745685 5.815230 7.173978 8.285128 2.754438 0.000000 3.414310 6.699957 6.123420 6.274814 5.736324 5.318855 2.147165 2.857358 4.393749 4.190523 1.096907 2.153692 2.730588 4.078714 2.855027 5.123607 0.000000 2.557880 5.977088 4.395499 4.490651 4.703489 3.636658 2.735185 4.141889 3.950260 4.729200 2.141325 1.096554 2.189667 2.730293 4.883420 5.811139 3.117718 0.000000 4.962188 8.537549 7.374235 4.202428 7.382562 3.242711 4.157402 5.236517 6.252843 6.429109 2.723288 2.194393 1.100215 2.097770 5.361061 7.448146 2.508217 3.150785 0.000000 7.732495 10.909958 8.912626 0.995688 9.610163 1.944515 7.796330 9.178806 9.097315 9.912027 6.698844 5.361290 4.407126 3.072664 9.704466 10.994715 7.119029 5.204994 4.997623 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H6N2O4</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="-1.203201"
                                 y3="-0.059388"
                                 z3="-0.031195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.593366"
                                 y3="-1.2289"
                                 z3="0.031495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.605778"
                                 y3="-2.385955"
                                 z3="-0.119764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.645016"
                                 y3="-1.367143"
                                 z3="0.638611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.29401"
                                 y3="-1.293827"
                                 z3="-0.024052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.932638"
                                 y3="-0.72724"
                                 z3="-0.502616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.795404"
                                 y3="1.294961"
                                 z3="0.035446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.93847"
                                 y3="2.112076"
                                 z3="0.131187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.601973"
                                 y3="-0.042687"
                                 z3="0.026197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.085251"
                                 y3="1.260601"
                                 z3="0.125379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.608239"
                                 y3="1.590618"
                                 z3="-0.002781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.604289"
                                 y3="0.638029"
                                 z3="-0.098291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.011147"
                                 y3="0.976875"
                                 z3="-0.135246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.010527"
                                 y3="0.072442"
                                 z3="-0.218674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.933573"
                                 y3="3.198168"
                                 z3="0.197577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.133491"
                                 y3="1.540725"
                                 z3="0.184406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.865522"
                                 y3="2.655639"
                                 z3="0.049576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.326201"
                                 y3="-0.421488"
                                 z3="-0.148485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.29303"
                                 y3="2.039231"
                                 z3="-0.086081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.291929"
                                 y3="-1.951215"
                                 z3="0.157197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H6N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.0965999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6N2O4/c11-9-6-2-1-3-7-4-5-8(14-7)10(12)13/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,10,14,7,9,6,5,4,2,3,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,12.1,13.1/rA:20OO1O1ONN2C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s2s3;s4;s1;s7;s1s5;s8s9;s7;s11;s12;s6s13;s8;s10;s11;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4239138 0.2358295 0.2042484</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= 4656 NPrTT= 24622 LenC2= 3978 LenP2D= 13585.</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= 152 RedAO= T EigKep= 1.65D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20.</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">-717.417285597214</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.520171640912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102886043697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.691215905082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171044264171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-716.724565460955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.966650444128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.643600111833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.919034650879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.752109625901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108509514068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.757740524297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005630898396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758403981513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000663457215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758467577589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063596076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758514405378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046827789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758517249302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002843924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758579829292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062579990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758579340416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000488875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758579898617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000558200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758579898141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758579964023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758579966978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758579967270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758579967282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.758579967293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-717.758579967</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">7.146595734423e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.201771129199e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.008260678032e+03</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=69491692.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89974 IEndB=       89974 NGot=   939524096 MDV=   871823117</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823117 LenY=   871799572</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=  11628 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 939523740 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=69407893.</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= 11628 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 8.10D-15 1.59D-09 XBig12= 3.10D+03 5.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 8.10D-15 1.59D-09 XBig12= 1.08D+03 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 8.10D-15 1.59D-09 XBig12= 4.39D+00 2.59D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 8.10D-15 1.59D-09 XBig12= 6.05D-03 8.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 8.10D-15 1.59D-09 XBig12= 1.23D-06 1.66D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.10D-15 1.59D-09 XBig12= 1.37D-10 1.73D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.10D-15 1.59D-09 XBig12= 1.76D-14 2.34D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 310 with 63 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 186.20 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">365.205 -26.144 143.577 -4.193 2.476 49.810</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1015.801 -117.745 377.573 -17.503 10.468 77.625</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">PT625S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T20:23:31.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-18.86789 -18.82931 -18.79568 -18.79354 -14.21304 -14.09620 -10.02720 -10.00880 -9.98309 -9.96242 -9.95708 -9.95250 -9.94999 -9.94917 -1.10719 -1.05936 -1.00013 -0.94772 -0.84338 -0.78808 -0.78014 -0.75713 -0.70971 -0.64551 -0.58640 -0.56994 -0.53180 -0.52204 -0.50218 -0.48556 -0.47768 -0.45435 -0.44021 -0.43570 -0.42208 -0.42128 -0.40767 -0.39674 -0.37907 -0.36323 -0.35416 -0.34448 -0.30872 -0.29215 -0.26381 -0.25982 -0.25421 -0.25367 -0.23462 -0.21092</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.14548 -0.10871 -0.06425 -0.05254 -0.01128 0.01511 0.03396 0.03794 0.04817 0.07023 0.08415 0.09485 0.10073 0.10687 0.11499 0.13612 0.14949 0.17075 0.19015 0.21381 0.22536 0.23254 0.23722 0.24951 0.25933 0.27179 0.28429 0.28748 0.29268 0.30226 0.30628 0.32139 0.33262 0.34113 0.35243 0.35944 0.37397 0.38769 0.39159 0.39390 0.41275 0.42154 0.43044 0.44479 0.46072 0.47215 0.51660 0.52787 0.54879 0.55166 0.55728 0.56414 0.58609 0.59400 0.62355 0.63100 0.63952 0.64823 0.67120 0.69344 0.71976 0.75046 0.76114 0.76344 0.77036 0.80663 0.83023 0.83793 0.85993 0.88786 0.89725 0.91093 0.93472 0.94791 0.98264 1.01113 1.09647 1.14555 1.24314 1.28087 1.31109 1.32568 1.34255 1.36182 1.50056 1.56252 1.70039 1.73249 22.23929 22.38858 22.39999 22.48993 22.55497 22.66921 22.69297 22.71773 31.33747 31.41284 41.39337 41.45285 41.47720 41.55003</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N N C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.231296 -0.221863 -0.203925 -0.394643 0.048294 -0.023764 0.399499 -0.355564 0.270705 -0.303694 -0.322682 -0.151650 -0.249989 0.034440 0.269549 0.294309 0.244237 0.281447 0.240462 0.376128</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="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 O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.231296 -0.221863 -0.203925 -0.018515 0.048294 -0.023764 0.399499 -0.086015 0.270705 -0.009385 -0.078445 0.129797 -0.009527 0.034440</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.58709023e+00 2.20132459e+00 -4.88294302e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.65204679e+02 -2.61444018e+01 1.43576887e+02 -4.19258080e+00 2.47566990e+00 4.98103769e+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">-3.3768 -1.5340 -0.0011 -0.0010 -0.0006 2.9140 38.5189 41.9113 69.8302</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="54">38.5183 41.9052 69.8299 94.4828 119.4229 149.7396 173.5810 213.9981 232.9310 287.7041 307.9013 366.7618 391.6179 420.3305 437.3033 508.1064 544.9022 561.0043 600.1620 659.6751 675.8914 708.1944 724.2233 767.6231 798.6645 829.1467 878.9120 904.0806 908.0944 923.9900 976.0004 1023.9281 1052.4096 1126.2358 1166.1292 1199.4327 1226.4104 1237.2964 1286.6579 1296.8447 1299.2546 1337.4854 1357.8144 1403.9965 1496.1025 1544.2180 1618.8070 1973.0755 3093.4620 3130.0748 3147.0221 3228.8690 3258.6943 3527.8582</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">8.8206 7.7177 8.1115 6.7530 6.7825 3.9672 7.8032 5.7245 5.6054 6.3860 3.1122 4.5149 1.8710 8.8984 2.0426 7.4523 5.9573 5.3865 5.8445 4.2182 8.5207 10.4719 11.5091 6.5294 1.2703 1.3741 1.8991 1.3964 9.5679 6.1246 1.1104 1.3156 3.0544 3.6554 1.9035 2.2424 2.5372 1.6397 2.1361 1.2925 2.1890 7.0426 3.8053 2.8709 7.6732 5.6276 5.6817 11.8676 1.0877 1.0934 1.0891 1.0960 1.1030 1.0678</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0077 0.0080 0.0233 0.0355 0.0570 0.0524 0.1385 0.1545 0.1792 0.3114 0.1738 0.3578 0.1691 0.9263 0.2301 1.1336 1.0422 0.9988 1.2403 1.0815 2.2934 3.0944 3.5566 2.2668 0.4774 0.5566 0.8644 0.6725 4.6487 3.0808 0.6232 0.8126 1.9932 2.7318 1.5251 1.9007 2.2484 1.4790 2.0835 1.2808 2.1772 7.4227 4.1335 3.3343 10.1193 7.9066 8.7724 27.2207 6.1325 6.3115 6.3551 6.7322 6.9012 7.8300</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.8385 1.1999 1.1674 1.2282 0.6625 2.7675 0.5457 3.7169 7.9643 3.3647 2.5134 14.9852 111.4480 1.6999 43.7614 0.8665 10.8751 0.9292 30.6656 0.8774 9.6508 485.4200 115.1088 33.5201 58.5026 0.9658 32.4584 1.9951 14.6190 1.0865 78.4192 25.4069 40.4596 126.5032 29.7325 18.8505 302.6927 184.4759 36.8274 140.8674 38.9086 50.5854 66.7287 39.2622 228.0043 5.4367 146.1018 127.4931 4.3313 5.1270 7.4997 0.7260 4.7486 116.9746</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.37" size="3">-0.000014199 0.000013143 0.000010189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000019876 0.000003364 -0.000006007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000009087 0.000016631 0.000025616</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.679177"
                        y3="1.01787"
                        z3="0.053518"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.760839"
                        y3="2.287993"
                        z3="0.191091"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.524697"
                        y3="1.761452"
                        z3="-0.681472"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.385223"
                        y3="1.158327"
                        z3="0.093287"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.866075"
                        y3="1.070506"
                        z3="0.46228"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.740493"
                        y3="-1.278925"
                        z3="-0.023356"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.834978"
                        y3="-2.160719"
                        z3="-0.112725"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.621922"
                        y3="-0.049594"
                        z3="0.021935"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.029417"
                        y3="-1.378005"
                        z3="-0.084015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.67842"
                        y3="-1.492147"
                        z3="-0.005786"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.618227"
                        y3="-0.483732"
                        z3="0.086549"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.042859"
                        y3="-0.739867"
                        z3="0.102379"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.988646"
                        y3="0.220782"
                        z3="0.182115"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.767446"
                        y3="-3.244005"
                        z3="-0.189905"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.060167"
                        y3="-1.718531"
                        z3="-0.132564"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.996837"
                        y3="-2.539736"
                        z3="-0.071915"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.279336"
                        y3="0.557164"
                        z3="0.150724"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.385717"
                        y3="-1.783383"
                        z3="0.039158"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.142636"
                        y3="2.378014"
                        z3="-0.202517"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.0965999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6N2O4/c11-9-6-2-1-3-7-4-5-8(14-7)10(12)13/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,8,10,14,7,9,6,5,4,2,3,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,12.1,13.1/rA:20OO1O1ONN2C3C3C3C3C3C3C3C2HHHHHH/rB:;;;s2s3;s4;s1;s7;s1s5;s8s9;s7;s11;s12;s6s13;s8;s10;s11;s12;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
