<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235795</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.16171"
                        y3="2.00527"
                        z3="-2.14344"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.80018"
                        y3="3.08675"
                        z3="0.96826"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.70408"
                        y3="2.4823"
                        z3="-0.69243"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.44057"
                        y3="1.42108"
                        z3="2.31301"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.11896"
                        y3="-2.70041"
                        z3="1.07325"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.02713"
                        y3="-2.65939"
                        z3="-0.84728"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.14262"
                        y3="-2.36351"
                        z3="-0.91779"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.73766"
                        y3="-2.75808"
                        z3="0.98458"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.67601"
                        y3="1.95349"
                        z3="-1.04967"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.45336"
                        y3="1.9568"
                        z3="1.22688"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.04068"
                        y3="1.05748"
                        z3="0.01684"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.34488"
                        y3="0.50313"
                        z3="-0.58035"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.97516"
                        y3="0.01321"
                        z3="0.49705"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.08784"
                        y3="-0.47127"
                        z3="0.3292"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.47681"
                        y3="-0.90869"
                        z3="-0.61262"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.70962"
                        y3="-1.89842"
                        z3="0.04553"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.04014"
                        y3="-2.17257"
                        z3="-0.02808"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.1144"
                        y3="0.00851"
                        z3="-1.56028"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.01453"
                        y3="1.34913"
                        z3="-0.86306"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.51863"
                        y3="-0.59182"
                        z3="1.3225"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.84255"
                        y3="0.52576"
                        z3="0.97819"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.93744"
                        y3="-0.25124"
                        z3="1.41487"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.19076"
                        y3="-0.36433"
                        z3="0.18869"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.23814"
                        y3="-0.40938"
                        z3="-1.2542"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.65179"
                        y3="-1.20779"
                        z3="-1.31449"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.86116"
                        y3="-3.65879"
                        z3="0.94679"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.41167"
                        y3="-3.51982"
                        z3="-0.52193"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C7H10N2O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.0834999999999</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/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h10,12H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,11,9,10,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)(14,15,16,17)/CRV:5.3,6.3,11.1,13.1,14.1,15.1,16.1,17.1/rA:27O1O1O1O1OOO1O1NNCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;s1s3;s2s4;s9s10;s11;s11;s12;s13;s5s7s14;s6s8s15;s12;s12;s13;s13;s14;s14;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31261.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=000235795.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000235795</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 10 9 10 16 26 17 27 16 17 11 11 12 13 14 18 19 15 20 21 16 22 23 17 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2098 1.2099 1.21 1.2111 1.3664 1.0005 1.3719 0.997 1.2107 1.2082 1.5665 1.5631 1.5378 1.534 1.526 1.1216 1.1154 1.5274 1.1206 1.1165 1.5034 1.1179 1.117 1.5021 1.1138 1.1237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">16 17 1 1 3 2 2 4 9 9 9 10 10 12 11 11 11 14 14 18 11 11 11 15 15 20 12 12 12 16 16 22 13 13 13 17 17 24 5 5 7 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">26 27 3 11 11 4 11 11 10 12 13 12 13 13 14 18 19 18 19 19 15 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 7 14 14 8 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">112.9541 112.8823 127.5473 116.457 115.9559 127.4306 116.5849 115.9091 108.5867 109.2574 107.4304 106.506 108.9152 115.9634 114.3066 108.9034 109.5232 109.828 110.0645 103.6745 113.6378 109.1688 109.6857 110.0645 109.5728 104.2954 111.789 112.8089 110.1591 109.6477 108.3948 103.6607 110.3828 111.8648 111.9191 110.1817 107.1238 105.1527 120.8831 109.8702 129.2435 120.5711 109.6327 129.7927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">26 26 27 27 1 1 1 3 3 3 2 2 2 4 4 4 9 9 9 10 10 10 13 13 13 9 9 9 10 10 10 12 12 12 11 11 11 18 18 18 19 19 19 11 11 11 20 20 20 21 21 21 12 12 22 22 23 23 13 13 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">5 5 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">16 16 17 17 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">7 14 8 15 10 12 13 10 12 13 9 12 13 9 12 13 14 18 19 14 18 19 14 18 19 15 20 21 15 20 21 15 20 21 16 22 23 16 22 23 16 22 23 17 24 25 17 24 25 17 24 25 5 7 5 7 5 7 6 8 6 8 6 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-2.6414 177.9621 -1.6093 177.7729 119.7469 3.9617 -122.6045 -62.3739 -178.1592 55.2746 -35.3688 82.1841 -152.0678 147.5504 -94.8968 30.8513 -175.7564 -52.5213 60.2185 67.1357 -169.6293 -56.8894 -54.2201 69.015 -178.2452 61.2978 -175.429 -61.725 178.7325 -57.9944 55.7097 -61.2072 62.0659 175.7699 93.341 -30.7795 -146.0768 -29.3933 -153.5138 91.1889 -142.924 92.9555 -22.3418 159.3021 -77.6275 40.0872 36.5201 159.5905 -82.6948 -77.6132 45.4572 163.1719 -164.8143 15.8545 -38.9397 141.7291 73.5803 -105.751 150.3441 -30.3482 26.2985 -154.3938 -87.5709 91.7368</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">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|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">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7503 NPrTT= 39168 LenC2= 6842 LenP2D= 23090.</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= 190 RedAO= T EigKep= 1.88D-03 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 18 out of a maximum of 144</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="75">0.00088 0.00171 0.00291 0.00353 0.00475 0.00597 0.00795 0.00989 0.02058 0.02122 0.03429 0.03666 0.03764 0.03856 0.04278 0.04503 0.04658 0.04716 0.04850 0.05260 0.05373 0.05793 0.06241 0.06789 0.07978 0.08445 0.08563 0.09311 0.09729 0.12321 0.12533 0.12871 0.13380 0.15766 0.16005 0.16537 0.16925 0.21729 0.21982 0.22774 0.23051 0.23185 0.23922 0.24732 0.24995 0.25095 0.25309 0.25406 0.26413 0.26983 0.27986 0.29409 0.29765 0.30237 0.30709 0.31414 0.31465 0.31698 0.31830 0.31884 0.32026 0.32125 0.32259 0.33203 0.33466 0.47652 0.48228 0.49518 0.51271 0.63701 0.96726 0.99255 0.99971 1.00344 1.03219</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.78410928D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00142979 0.00000138 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000120 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="134">2.41659 2.42416 2.42259 2.41476 2.63077 1.88223 2.63979 1.88208 2.36572 2.36329 2.98443 2.98967 2.90880 2.89739 2.91924 2.08444 2.08410 2.91655 2.08490 2.08543 2.87491 2.08758 2.09222 2.86831 2.08587 2.09178 1.91978 1.91101 2.19922 2.06148 2.02166 2.19887 2.02236 2.06078 1.79809 1.91294 1.88248 1.86537 1.91445 2.07130 1.98761 1.89448 1.87666 1.91241 1.91988 1.86879 1.97618 1.90433 1.89249 1.91452 1.91955 1.85253 1.97821 1.98226 1.89819 1.90036 1.85654 1.83886 1.92448 1.96349 1.94364 1.89934 1.85182 1.87685 2.14022 1.93634 2.20628 2.13787 1.93656 2.20848 -0.00901 -3.12381 -0.02182 3.09597 2.20421 0.22331 -2.05497 -0.97863 -2.95953 1.04537 -0.94196 1.07337 -2.94298 2.24857 -2.01929 0.24755 3.08786 -1.06004 0.95601 1.15090 -2.99700 -0.98095 -1.02308 1.11221 3.12826 1.02150 -3.12424 -1.11381 2.96781 -1.17794 0.83250 -1.16556 0.97188 2.98232 1.53109 -0.64975 -2.69112 -0.59430 -2.77514 1.46667 -2.64425 1.45810 -0.58327 2.92612 -1.23329 0.87524 0.79436 2.91812 -1.25653 -1.23690 0.88687 2.99540 -2.89194 0.27769 -0.66761 2.50202 1.30625 -1.80730 2.81733 -0.34926 0.65596 -2.51063 -1.35903 1.75757</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">-0.00013 -0.00040 -0.00007 0.00035 -0.00005 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00007 -0.00002 0.00010 -0.00013 0.00000 -0.00002 -0.00001 0.00005 -0.00005 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00004 0.00009 -0.00013 -0.00004 0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00004 0.00005 -0.00001 -0.00001 0.00003 -0.00001 -0.00008 0.00002 0.00002 0.00003 0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 -0.00004 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="134">-0.00004 -0.00015 0.00001 0.00015 -0.00008 -0.00002 -0.00007 -0.00001 -0.00001 0.00001 -0.00015 -0.00019 0.00005 -0.00004 0.00002 -0.00003 0.00000 0.00014 -0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00006 0.00000 -0.00002 0.00001 -0.00001 0.00007 -0.00007 -0.00001 0.00005 -0.00004 0.00013 0.00009 0.00001 -0.00010 0.00015 -0.00023 -0.00018 -0.00001 0.00001 -0.00003 0.00022 -0.00001 -0.00004 -0.00001 -0.00004 -0.00007 0.00002 0.00015 -0.00014 -0.00003 0.00017 -0.00015 0.00018 0.00000 0.00004 -0.00002 -0.00010 0.00018 -0.00019 0.00008 0.00009 -0.00003 -0.00009 0.00006 0.00005 -0.00010 -0.00075 0.00000 -0.00033 0.00001 0.00027 0.00028 0.00050 0.00016 0.00017 0.00039 -0.00048 -0.00036 -0.00062 -0.00056 -0.00043 -0.00069 0.00035 0.00018 0.00017 0.00020 0.00004 0.00003 0.00026 0.00010 0.00008 -0.00037 -0.00049 -0.00034 -0.00014 -0.00026 -0.00011 -0.00033 -0.00045 -0.00030 0.00037 0.00071 0.00061 0.00052 0.00086 0.00077 0.00042 0.00076 0.00067 -0.00204 -0.00179 -0.00177 -0.00195 -0.00170 -0.00168 -0.00210 -0.00185 -0.00183 -0.00117 -0.00039 -0.00144 -0.00065 -0.00142 -0.00064 -0.00229 -0.00193 -0.00242 -0.00206 -0.00250 -0.00214</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">-0.00015 -0.00038 -0.00017 0.00021 -0.00010 0.00004 -0.00002 0.00001 -0.00010 -0.00011 -0.00015 -0.00003 0.00034 -0.00035 -0.00002 0.00005 -0.00001 0.00001 -0.00011 -0.00001 0.00004 0.00002 -0.00006 -0.00007 0.00002 0.00000 0.00018 0.00016 0.00015 0.00029 -0.00044 -0.00016 0.00029 -0.00015 -0.00004 -0.00029 0.00006 0.00002 0.00025 0.00000 0.00008 0.00034 -0.00009 -0.00021 0.00011 -0.00024 -0.00042 0.00007 0.00009 0.00014 -0.00013 0.00030 0.00009 -0.00013 -0.00013 -0.00001 0.00016 0.00003 0.00004 -0.00033 -0.00006 0.00008 0.00014 0.00016 -0.00010 0.00002 0.00007 -0.00002 -0.00006 0.00008 -0.00022 0.00000 0.00009 0.00020 -0.00069 -0.00057 -0.00040 -0.00078 -0.00067 -0.00049 0.00369 0.00335 0.00353 0.00400 0.00367 0.00385 -0.00039 -0.00035 -0.00051 -0.00022 -0.00018 -0.00033 -0.00057 -0.00053 -0.00069 -0.00040 -0.00046 -0.00001 -0.00029 -0.00035 0.00009 -0.00005 -0.00010 0.00034 0.00081 0.00086 0.00098 0.00047 0.00052 0.00064 0.00082 0.00087 0.00099 0.00070 0.00060 0.00054 0.00080 0.00070 0.00064 0.00043 0.00033 0.00027 -0.00112 -0.00089 -0.00123 -0.00100 -0.00112 -0.00089 0.00145 0.00155 0.00178 0.00189 0.00148 0.00159</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">-0.00019 -0.00053 -0.00016 0.00035 -0.00018 0.00002 -0.00009 0.00000 -0.00011 -0.00010 -0.00030 -0.00021 0.00040 -0.00039 0.00000 0.00003 -0.00001 0.00015 -0.00013 -0.00003 0.00007 0.00003 -0.00010 -0.00006 -0.00004 0.00000 0.00015 0.00017 0.00014 0.00036 -0.00051 -0.00017 0.00035 -0.00019 0.00009 -0.00020 0.00007 -0.00008 0.00040 -0.00023 -0.00010 0.00034 -0.00008 -0.00024 0.00033 -0.00025 -0.00046 0.00006 0.00005 0.00008 -0.00011 0.00045 -0.00005 -0.00016 0.00005 -0.00016 0.00033 0.00003 0.00008 -0.00035 -0.00016 0.00026 -0.00005 0.00024 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00097 0.00000 -0.00024 0.00021 -0.00042 -0.00029 0.00010 -0.00063 -0.00050 -0.00010 0.00321 0.00299 0.00291 0.00345 0.00323 0.00315 -0.00004 -0.00017 -0.00033 -0.00002 -0.00014 -0.00031 -0.00031 -0.00044 -0.00060 -0.00077 -0.00094 -0.00035 -0.00043 -0.00061 -0.00002 -0.00037 -0.00055 0.00004 0.00118 0.00157 0.00159 0.00099 0.00138 0.00140 0.00124 0.00163 0.00166 -0.00134 -0.00118 -0.00123 -0.00115 -0.00100 -0.00104 -0.00167 -0.00152 -0.00156 -0.00229 -0.00128 -0.00267 -0.00165 -0.00254 -0.00153 -0.00084 -0.00037 -0.00064 -0.00017 -0.00102 -0.00055</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">2.41640 2.42363 2.42244 2.41511 2.63059 1.88225 2.63970 1.88208 2.36561 2.36319 2.98413 2.98945 2.90920 2.89700 2.91924 2.08447 2.08409 2.91670 2.08477 2.08540 2.87498 2.08761 2.09212 2.86825 2.08583 2.09178 1.91993 1.91118 2.19935 2.06184 2.02115 2.19870 2.02271 2.06059 1.79818 1.91273 1.88255 1.86529 1.91485 2.07107 1.98751 1.89481 1.87658 1.91218 1.92021 1.86853 1.97572 1.90440 1.89254 1.91460 1.91944 1.85297 1.97816 1.98211 1.89824 1.90020 1.85687 1.83889 1.92456 1.96314 1.94348 1.89960 1.85177 1.87709 2.14021 1.93633 2.20626 2.13791 1.93654 2.20846 -0.00998 -3.12381 -0.02206 3.09617 2.20379 0.22302 -2.05487 -0.97926 -2.96003 1.04527 -0.93875 1.07636 -2.94006 2.25202 -2.01606 0.25070 3.08782 -1.06021 0.95567 1.15089 -2.99714 -0.98125 -1.02339 1.11177 3.12765 1.02073 -3.12519 -1.11416 2.96738 -1.17854 0.83249 -1.16593 0.97133 2.98236 1.53226 -0.64818 -2.68953 -0.59332 -2.77377 1.46808 -2.64301 1.45973 -0.58161 2.92479 -1.23448 0.87401 0.79321 2.91713 -1.25757 -1.23857 0.88535 2.99384 -2.89423 0.27642 -0.67028 2.50037 1.30371 -1.80882 2.81649 -0.34963 0.65532 -2.51080 -1.36005 1.75702</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">0.000397 0.000056 0.006237 0.001430</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">-6.302112e-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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 10 9 10 16 26 17 27 16 17 11 11 12 13 14 18 19 15 20 21 16 22 23 17 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2788 1.2828 1.282 1.2778 1.3921 0.996 1.3969 0.996 1.2519 1.2506 1.5793 1.5821 1.5393 1.5332 1.5448 1.103 1.1029 1.5434 1.1033 1.1036 1.5213 1.1047 1.1072 1.5178 1.1038 1.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">16 17 1 1 3 2 2 4 9 9 9 10 10 12 11 11 11 14 14 18 11 11 11 15 15 20 12 12 12 16 16 22 13 13 13 17 17 24 5 5 7 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">26 27 3 11 11 4 11 11 10 12 13 12 13 13 14 18 19 18 19 19 15 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 7 14 14 8 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">109.9953 109.4929 126.0059 118.1138 115.8324 125.986 115.8726 118.074 103.0231 109.6032 107.8582 106.8777 109.6899 118.677 113.8818 108.5455 107.5246 109.5732 110.0011 107.0735 113.227 109.1103 108.4317 109.6939 109.9822 106.142 113.3432 113.5753 108.7584 108.8825 106.3718 105.3588 110.2643 112.4997 111.3621 108.8241 106.1017 107.5356 122.6254 110.9438 126.4106 122.4911 110.9565 126.5365</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">26 26 27 27 1 1 1 3 3 3 2 2 2 4 4 4 9 9 9 10 10 10 13 13 13 9 9 9 10 10 10 12 12 12 11 11 11 18 18 18 19 19 19 11 11 11 20 20 20 21 21 21 12 12 22 22 23 23 13 13 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">5 5 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">16 16 17 17 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">7 14 8 15 10 12 13 10 12 13 9 12 13 9 12 13 14 18 19 14 18 19 14 18 19 15 20 21 15 20 21 15 20 21 16 22 23 16 22 23 16 22 23 17 24 25 17 24 25 17 24 25 5 7 5 7 5 7 6 8 6 8 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-0.5164 -178.9812 -1.2501 177.3858 126.292 12.7949 -117.7413 -56.0714 -169.5685 59.8954 -53.9701 61.4997 -168.6202 128.8335 -115.6967 14.1835 176.9212 -60.736 54.7751 65.9419 -171.7153 -56.2042 -58.618 63.7248 179.2359 58.5277 -179.006 -63.8164 170.0429 -67.4908 47.6989 -66.7818 55.6845 170.8742 87.7248 -37.2281 -154.1899 -34.0511 -159.004 84.0342 -151.5043 83.5428 -33.419 167.6545 -70.6626 50.1473 45.5133 167.1962 -71.9939 -70.869 50.814 171.6238 -165.696 15.9107 -38.2512 143.3554 74.8429 -103.5505 161.4211 -20.011 37.5836 -143.8485 -77.8667</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-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|-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="-0.161714"
                                 y3="2.00527"
                                 z3="-2.143441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.800179"
                                 y3="3.086754"
                                 z3="0.968263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.704075"
                                 y3="2.482298"
                                 z3="-0.692425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.440566"
                                 y3="1.421078"
                                 z3="2.31301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.118963"
                                 y3="-2.700407"
                                 z3="1.073245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.027129"
                                 y3="-2.659391"
                                 z3="-0.847283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.142624"
                                 y3="-2.363514"
                                 z3="-0.917787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.737661"
                                 y3="-2.758079"
                                 z3="0.984575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.676013"
                                 y3="1.953493"
                                 z3="-1.049666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.453359"
                                 y3="1.956804"
                                 z3="1.226878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.040678"
                                 y3="1.057477"
                                 z3="0.016835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.344877"
                                 y3="0.503126"
                                 z3="-0.580352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.975159"
                                 y3="0.013205"
                                 z3="0.497053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.087839"
                                 y3="-0.471273"
                                 z3="0.329196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.476813"
                                 y3="-0.908687"
                                 z3="-0.612622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.709619"
                                 y3="-1.898415"
                                 z3="0.045529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.040143"
                                 y3="-2.172565"
                                 z3="-0.028077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.114399"
                                 y3="0.008508"
                                 z3="-1.560281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.014534"
                                 y3="1.349125"
                                 z3="-0.863062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.518631"
                                 y3="-0.591817"
                                 z3="1.322499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.842554"
                                 y3="0.525762"
                                 z3="0.978189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.937436"
                                 y3="-0.251238"
                                 z3="1.414866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.190757"
                                 y3="-0.36433"
                                 z3="0.188686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.238144"
                                 y3="-0.409381"
                                 z3="-1.254198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.651787"
                                 y3="-1.207791"
                                 z3="-1.314493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.861163"
                                 y3="-3.658792"
                                 z3="0.946789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.411668"
                                 y3="-3.519821"
                                 z3="-0.521928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H10N2O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.0834999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h10,12H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,11,9,10,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)(14,15,16,17)/CRV:5.3,6.3,11.1,13.1,14.1,15.1,16.1,17.1/rA:27O1O1O1O1OOO1O1NNCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;s1s3;s2s4;s9s10;s11;s11;s12;s13;s5s7s14;s6s8s15;s12;s12;s13;s13;s14;s14;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.431843 0.000000 2.170687 3.065051 0.000000 4.534752 2.170747 3.841655 0.000000 6.139377 5.936451 6.677847 4.619597 0.000000 5.625806 7.138815 5.311442 6.217925 5.492938 0.000000 4.721207 5.777532 5.624622 5.025343 2.242976 4.180832 0.000000 5.912494 6.372046 5.502273 4.896403 3.858074 2.242358 3.474292 0.000000 1.209764 2.745079 1.210028 3.582988 5.829016 5.181448 4.686297 5.240624 0.000000 3.426327 1.209939 2.935028 1.211135 4.948480 6.142084 4.872353 5.204748 2.541288 0.000000 2.367713 2.366437 2.361637 2.358927 4.422325 4.896248 3.713621 4.319430 1.566498 1.563105 0.000000 2.639981 3.061052 3.636728 3.167327 3.687305 5.402518 2.893509 4.752525 2.531367 2.484766 1.537814 0.000000 3.406204 3.580582 2.835947 2.698904 4.155632 3.627753 3.483615 2.915322 2.499309 2.520096 1.533962 2.604494 0.000000 4.160251 3.837451 4.913848 3.198440 2.350237 5.686375 2.455397 4.504826 3.926783 3.061522 2.574007 1.526016 3.105616 0.000000 3.544579 4.862863 3.399529 4.202793 4.356835 2.350215 3.011826 2.457505 3.004058 3.914124 2.562186 3.155343 1.527390 3.712829 0.000000 4.851003 5.150770 5.602547 4.215566 1.366365 4.879854 1.210693 3.674856 4.661318 4.223327 3.394626 2.508418 3.326590 1.503413 3.400893 0.000000 5.045549 6.059749 4.714027 4.954682 4.334708 1.371947 3.310295 1.208216 4.464174 4.984391 3.842526 4.350022 2.487477 4.479093 1.502139 3.760491 0.000000 2.440409 3.995981 3.849235 4.177534 3.909326 4.977781 2.457658 4.718532 2.692447 3.464258 2.177271 1.121618 2.932388 2.178967 2.907522 2.563058 4.129875 0.000000 2.608822 2.801386 3.891176 3.545418 4.489866 6.441026 3.814041 5.861899 2.763897 2.678505 2.180684 1.115383 3.545823 2.177315 4.165326 3.386005 5.435063 1.758866 0.000000 4.345686 3.923854 3.862043 2.439860 3.386027 3.908373 3.304173 2.508569 3.482892 2.729355 2.176639 2.879653 1.120638 2.791929 2.182479 2.881484 2.576396 3.367135 3.867927 0.000000 3.841711 3.680057 2.576463 2.792127 5.109875 3.857560 4.566610 3.285522 2.740699 2.716789 2.180249 3.548137 1.116504 4.106490 2.173037 4.400502 2.886621 3.931279 4.352615 1.766438 0.000000 4.707421 3.554574 5.017320 2.417421 2.479533 5.963508 3.245721 4.469423 4.214840 2.667072 2.695351 2.213840 3.065211 1.117907 4.024928 2.154107 4.647012 3.097799 2.784971 2.481288 3.883650 0.000000 4.721534 4.269963 5.730535 3.906915 2.718169 6.708401 3.068529 5.536495 4.675225 3.736155 3.460356 2.179718 4.194339 1.116964 4.767036 2.137213 5.538864 2.740284 2.329292 3.885465 5.172021 1.757020 0.000000 3.306487 5.137480 2.993765 4.821933 5.445197 2.418806 3.919362 3.283134 2.839940 4.358756 2.993364 3.758294 2.200134 4.607070 1.113800 4.414900 2.156709 3.392324 4.618506 3.103123 2.452455 4.958264 5.617554 0.000000 3.354264 5.075657 3.887292 4.611178 3.950475 2.822707 2.170940 2.977957 3.172450 4.206492 2.717238 2.729994 2.208416 3.278677 1.123723 2.811203 2.124426 2.158520 3.721677 2.711251 3.111193 3.881813 4.211427 1.776970 0.000000 6.761890 6.828509 7.287725 5.448829 1.000477 5.302160 2.381320 3.710020 6.474630 5.796144 5.140250 4.463213 4.661603 3.254701 4.597491 1.983472 4.287123 4.504680 5.327130 3.900117 5.588291 3.440398 3.632633 5.675151 4.175610 0.000000 6.611969 7.975410 6.242626 6.876704 5.814112 0.997029 4.715435 2.377415 6.141619 6.927494 5.758525 6.229947 4.411028 6.345284 3.251140 5.401717 1.984961 5.832029 7.298402 4.510519 4.591210 6.561076 7.352150 3.404147 3.686541 5.475325 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5710138 0.3815447 0.2993581</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                                 id="a20"
                                 x3="-0.449234"
                                 y3="-0.784312"
                                 z3="1.199388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.748093"
                                 y3="0.401988"
                                 z3="1.066175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.197758"
                                 y3="-0.112508"
                                 z3="1.355949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.287857"
                                 y3="-0.31655"
                                 z3="-0.009375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.27078"
                                 y3="-0.319725"
                                 z3="-1.273509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.789807"
                                 y3="-1.310611"
                                 z3="-1.342578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.211567"
                                 y3="-3.573913"
                                 z3="1.143086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.6415"
                                 y3="-3.450951"
                                 z3="-0.700322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H10N2O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.0834999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h10,12H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,11,9,10,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)(14,15,16,17)/CRV:5.3,6.3,11.1,13.1,14.1,15.1,16.1,17.1/rA:27O1O1O1O1OOO1O1NNCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;s1s3;s2s4;s9s10;s11;s11;s12;s13;s5s7s14;s6s8s15;s12;s12;s13;s13;s14;s14;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.530684 0.000000 2.281737 3.155886 0.000000 4.631306 2.281410 3.573940 0.000000 6.350383 5.743017 6.839325 4.877185 0.000000 5.575805 7.326036 5.426985 6.360084 6.088854 0.000000 4.893312 5.639880 5.780762 5.161158 2.320458 4.432368 0.000000 5.928504 6.483168 5.431721 4.962456 4.583496 2.322119 3.780909 0.000000 1.278804 2.801630 1.281982 3.501790 5.943038 5.202321 4.766665 5.194119 0.000000 3.485634 1.282810 2.818498 1.277834 4.934471 6.249937 4.813947 5.242559 2.474503 0.000000 2.456194 2.433053 2.429418 2.457352 4.458376 4.963654 3.654936 4.338635 1.579295 1.582064 0.000000 2.732395 2.929331 3.710884 3.435069 3.768093 5.554881 2.924496 4.987616 2.548476 2.507254 1.539273 0.000000 3.459465 3.708156 2.928151 2.736650 4.277549 3.727116 3.402021 2.862635 2.515971 2.547213 1.533235 2.642957 0.000000 4.274882 3.617098 4.989237 3.553285 2.401383 6.022179 2.478432 4.963924 3.958055 3.070678 2.584786 1.544797 3.199745 0.000000 3.519515 4.963015 3.476872 4.276483 4.744739 2.402482 3.166646 2.475480 2.990316 3.942997 2.568903 3.259245 1.543371 3.948522 0.000000 5.038782 4.970674 5.748115 4.433570 1.392144 5.285092 1.251885 4.174675 4.750864 4.186838 3.384264 2.561895 3.359419 1.521336 3.681315 0.000000 5.026101 6.206931 4.731577 5.066442 4.953436 1.396918 3.581604 1.250601 4.443682 5.057438 3.883459 4.540190 2.511687 4.864484 1.517844 4.201370 0.000000 2.571922 3.900194 4.004013 4.382498 4.005523 5.072693 2.520620 4.907205 2.764446 3.469683 2.160117 1.103040 2.924509 2.178254 2.977188 2.638489 4.268077 0.000000 2.643958 2.554323 3.854258 3.777238 4.565248 6.531461 3.892763 6.056335 2.698216 2.656843 2.146625 1.102857 3.541416 2.183608 4.206912 3.456044 5.569267 1.774067 0.000000 4.378005 4.061965 3.943415 2.671154 3.412056 4.015311 3.028306 2.531448 3.484032 2.830064 2.162328 2.873386 1.103284 2.850198 2.178735 2.767990 2.644141 3.262512 3.856058 0.000000 3.895781 3.824647 2.648613 2.565918 5.155724 3.983128 4.470254 3.083562 2.750821 2.654977 2.153743 3.546891 1.103564 4.129929 2.182640 4.377657 2.849394 3.922887 4.295999 1.764111 0.000000 4.814878 3.302004 5.076182 2.841890 2.509216 6.432549 3.266804 5.043000 4.244238 2.681008 2.747336 2.229762 3.266072 1.104702 4.350530 2.150030 5.149673 3.101873 2.729635 2.735397 3.989789 0.000000 4.787679 4.059363 5.784728 4.384130 2.744145 6.972276 3.046845 5.998870 4.681749 3.819459 3.479562 2.170761 4.274822 1.107157 4.938939 2.118915 5.880386 2.665943 2.355615 3.955471 5.199413 1.758994 0.000000 3.171806 5.182840 3.031341 4.765545 5.803110 2.503447 4.107253 3.263929 2.756560 4.302270 2.946308 3.784861 2.214543 4.763097 1.103796 4.668148 2.145552 3.426946 4.558068 3.106299 2.503636 5.188913 5.700569 0.000000 3.443820 5.187676 4.064355 4.791000 4.328012 2.766352 2.373307 3.023115 3.262318 4.292420 2.774028 2.901796 2.202697 3.547385 1.106922 3.127204 2.112125 2.310285 3.864602 2.618124 3.106992 4.200362 4.403740 1.783229 0.000000 6.953502 6.639538 7.454440 5.653386 0.996033 5.922123 2.410600 4.452314 6.577648 5.758963 5.144423 4.511560 4.741360 3.276703 4.962883 1.969375 4.907886 4.569175 5.379644 3.855503 5.611828 3.467971 3.618974 6.043269 4.506585 0.000000 6.557636 8.132658 6.309138 6.974827 6.432840 0.995954 4.959854 2.403940 6.134960 7.000098 5.793644 6.375389 4.457080 6.683608 3.272919 5.804701 1.967691 5.925322 7.390972 4.572792 4.642266 7.033518 7.636613 3.465832 3.622940 6.137725 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5064502 0.3835978 0.2847792</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= 186 186 187 187 187 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7503 NPrTT= 39168 LenC2= 6798 LenP2D= 22807.</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= 190 RedAO= T EigKep= 1.66D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 185 185 185 185 186 MxSgAt= 27 MxSgA2= 27.</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">-982.075144429318</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.009324014060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.065820415257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-976.557330669658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.451993344403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.992495187439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.435164517781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.459430570703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.466935383264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.226399040214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.233031530489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.667283945051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.440884904838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.699317875897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032033930846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.712997798579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013679922682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.715921102892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002923304313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.716849080481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000927977589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.716929612486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080532005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.716990160888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060548402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.717041058905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050898017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.717049973887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008914982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.717051493283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001519397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.717112781866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061288582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.717113048650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.717112912489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000136161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.717113097226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.717113132227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.717113134933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.717113135124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.717113135128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.717113135159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-982.717113135</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.800405753658e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.016827452540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.698979266616e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   402653184 MDV=   237894416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894416 LenY=   237857875</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.74833795e-01 -1.46767901e+00 -1.15771018e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039500163 0.006930483 -0.091167645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029457634 0.093545793 -0.021778509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.085214938 0.044784445 0.030227038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000323230 -0.041768853 0.090161295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010009334 -0.015278713 0.024172592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020438599 -0.006193421 -0.021755437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029421791 -0.016088599 -0.056829210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026034230 -0.024368585 0.059630587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041573325 -0.038557005 0.055196185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029147779 -0.038414405 -0.062026758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000854921 -0.021279559 -0.000130952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007098123 0.008059113 -0.019174888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000356978 -0.001468216 0.017891963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008809721 0.009592604 0.010145477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004181101 0.008586225 -0.017340072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023973661 0.009706135 0.041226914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017692251 0.019205211 -0.043694869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000847330 0.003192336 0.010135775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006489693 -0.002237122 0.003773956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001962369 0.004756830 -0.008941606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005942488 -0.000397333 -0.004278822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000118587 -0.004081310 -0.007402458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006356742 -0.002775217 -0.001622931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001667215 -0.004565301 0.005612765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007528900 0.000179764 0.008398712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000285168 0.006476597 -0.002489448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003866315 0.002458102 0.002060346</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.093545793</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029632894</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">-982.755276521770</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755444378503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167856733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755428964119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015414384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755446381586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017417467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755446429560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755446733588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000304028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755446755857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755446755956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755446756468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755446756575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755446756587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-982.755446757</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.787338391687e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.954307086038e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.668711466393e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   402653184 MDV=   237894416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894416 LenY=   237857875</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=  18145 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="190">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">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 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 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="190">-18.842351 -18.841106 -18.840661 -18.839368 -18.838409 -18.827346 -18.799371 -18.784790 -14.241202 -14.240761 -10.071559 -10.057587 -10.050946 -9.958629 -9.954958 -9.948017 -9.942627 -1.155441 -1.143628 -1.049188 -1.034595 -0.998615 -0.997369 -0.969039 -0.954570 -0.837069 -0.757118 -0.739167 -0.661069 -0.659610 -0.649769 -0.578384 -0.565188 -0.532489 -0.531072 -0.518705 -0.495444 -0.491551 -0.475523 -0.472322 -0.471132 -0.462909 -0.451931 -0.442571 -0.435749 -0.428067 -0.407582 -0.396040 -0.384530 -0.380324 -0.373361 -0.363151 -0.355252 -0.348617 -0.338397 -0.307075 -0.306517 -0.303457 -0.292862 -0.291027 -0.283387 -0.275726 -0.273902 -0.266781 -0.252082 -0.162944 -0.159736 -0.083524 -0.067689 -0.006285 0.001790 0.013822 0.027998 0.059935 0.071279 0.085180 0.089918 0.094685 0.111058 0.115692 0.117008 0.121935 0.131654 0.136532 0.148004 0.151747 0.159746 0.171793 0.188441 0.194345 0.196859 0.209906 0.220014 0.232289 0.258044 0.272094 0.284811 0.289869 0.294711 0.311231 0.322872 0.326705 0.332603 0.357197 0.357583 0.374013 0.377082 0.390537 0.400954 0.413808 0.432471 0.445505 0.462919 0.472734 0.478421 0.486539 0.511738 0.521712 0.529622 0.551683 0.565764 0.566387 0.584380 0.593202 0.602256 0.613002 0.617934 0.638411 0.653183 0.659966 0.680737 0.693214 0.699620 0.715317 0.729887 0.736707 0.747389 0.761642 0.770181 0.780068 0.785977 0.819683 0.833810 0.851027 0.865667 0.873118 0.902900 0.911238 0.925182 0.937232 0.976838 0.989893 1.038330 1.060650 1.079398 1.101108 1.141395 1.148051 1.185426 1.205171 1.248149 1.267960 1.336511 1.405103 1.472356 1.537885 1.569746 1.613195 1.628389 1.688705 1.697283 1.713704 1.781746 22.348426 22.361957 22.463099 22.572554 22.607002 22.620340 22.638893 31.248545 31.288676 41.415607 41.432237 41.437146 41.439490 41.501035 41.503881 41.527543 41.548290</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">29.116128 29.116158 29.115771 29.116250 29.116211 29.115956 29.116846 29.117134 22.046981 22.047048 15.957788 15.957849 15.957674 15.955714 15.955882 15.955645 15.955183 2.474426 2.573051 2.514071 2.512971 2.834830 2.834141 2.851609 2.853089 1.645870 1.491484 1.641528 1.935403 2.140232 1.819429 1.976153 1.979494 2.431993 2.123591 1.467988 1.424152 1.865816 2.052922 2.456958 2.272235 1.712622 1.458245 1.970720 1.750811 2.140083 1.629598 1.557762 1.640505 1.537930 1.502210 1.767904 1.870781 2.001672 1.387172 2.417729 2.449108 2.514202 2.411878 2.317877 2.388818 2.576504 2.597426 2.434354 2.437355 2.832030 2.825727 2.273368 2.283057 2.682788 3.066010 1.697995 1.699761 1.529511 1.464371 1.648688 1.650945 1.837546 1.823888 2.135576 1.862967 2.302573 2.426578 2.067277 2.161673 1.695577 1.995363 1.946916 1.925720 1.800585 1.509184 2.500373 2.472154 1.804530 2.043921 1.930627 1.532421 1.742613 1.875802 2.328381 1.834218 1.970098 2.216647 1.893900 2.010411 2.027618 2.206310 2.156791 2.231134 1.819801 2.117380 2.965108 2.606789 2.427642 2.804136 2.655741 2.112360 2.372968 2.238494 2.286360 2.535091 2.463547 2.555642 2.451325 2.444728 2.532723 2.348353 2.307169 2.456575 2.374753 2.565538 2.387056 2.538123 2.367203 2.423619 2.637345 2.612173 2.628333 2.571903 2.635701 2.611265 2.871959 2.797201 2.615790 2.740918 2.765971 2.945400 2.782749 2.827591 2.822225 2.926914 2.751565 2.923688 2.863117 2.708118 2.711871 2.891096 2.836099 2.978091 3.415764 3.200420 3.080112 3.221491 3.219763 3.658514 4.821015 4.797783 5.054380 4.662821 5.186502 5.258402 5.198820 5.365995 57.408352 57.404059 57.416068 57.405181 57.395676 57.379157 57.383195 80.073019 80.067619 105.852199 105.853120 105.848658 105.851681 105.841487 105.839734 105.841077 105.838099</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.787338391687D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4001.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T00:42:32.000+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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O O O O N N C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.144275 -0.146748 -0.152578 -0.152503 -0.396903 -0.410538 -0.228177 -0.214548 0.109818 0.103802 0.247305 -0.487291 -0.513791 -0.525150 -0.513102 0.215065 0.194066 0.269982 0.277720 0.287298 0.277573 0.282587 0.275440 0.277818 0.297361 0.389029 0.380739</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  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="190">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">1.13278 0.85877 0.99562 0.93355 1.19920 1.16447 0.91736 0.37269 0.38914 0.19677 1.13279 0.85876 0.99506 0.93476 0.98945 0.95144 1.33831 0.30930 0.23614 0.42735 1.13279 0.85875 0.99517 0.93542 0.94698 1.05863 1.27337 0.24627 0.32617 0.39851 1.13278 0.85876 0.99589 0.93458 1.08407 1.23906 0.95738 0.35323 0.39245 0.21037 1.13237 0.85935 0.95586 0.88774 1.23594 1.03727 1.17277 0.47203 0.24067 0.40268 1.13238 0.85935 0.95602 0.88860 1.13862 1.11449 1.19044 0.37109 0.33589 0.42043 1.13253 0.85916 0.97482 0.86193 1.03403 1.25822 1.08556 0.33168 0.40009 0.30894 1.13255 0.85915 0.97785 0.85423 1.14871 1.16653 1.05867 0.41473 0.37267 0.24926 1.15973 0.83046 0.90137 0.63013 0.95927 0.96704 0.96226 0.16916 0.23913 0.09168 1.15974 0.83046 0.90179 0.62536 0.95442 0.96115 0.97239 0.24918 0.14947 0.10433 1.17466 0.81355 0.75851 0.53434 0.89898 0.80639 0.74403 -0.00631 -0.00694 -0.03227 1.17422 0.81420 0.72115 0.66560 0.84338 0.93659 0.91009 0.09918 0.18389 0.13452 1.17421 0.81418 0.72128 0.67140 0.89818 0.88898 0.90471 0.16561 0.13284 0.11161 1.17421 0.81419 0.72340 0.66543 0.92057 0.83844 0.93771 0.18058 0.07064 0.17700 1.17419 0.81418 0.72221 0.67170 0.92925 0.87141 0.90336 0.17432 0.10296 0.13752 1.17470 0.81396 0.81281 0.22947 0.74336 0.90245 0.77167 0.14150 0.10728 0.08976 1.17470 0.81396 0.81164 0.22956 0.76088 0.84351 0.81143 0.13255 0.14103 0.08102 0.50270 0.22410 0.50694 0.21433 0.50475 0.21661 0.50596 0.21009 0.50442 0.22106 0.50291 0.22104 0.50633 0.21918 0.49995 0.20322 0.46961 0.14066 0.47156 0.14517</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O O O O N N C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.160347 -0.173353 -0.172065 -0.158577 -0.396662 -0.407308 -0.246942 -0.234340 0.089754 0.091711 0.315048 -0.482823 -0.483004 -0.502179 -0.501098 0.213042 0.199729 0.273198 0.278734 0.278641 0.283951 0.274526 0.276052 0.274481 0.296821 0.389739 0.383274</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">7.06162624e-01 -1.64130890e+00 -2.88156242e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7949 -4.1718 -0.7324</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6002</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5639 -0.0936 -0.5567</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.4214 -1.6159 -10.8056 2.5639 -0.0936 -0.5567</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">23.1382 -60.6903 -18.9684 5.7662 -27.9271 -11.3284 17.0204 6.6046 -1.4388 -20.2229</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1592.9282 -2143.4347 -847.7706 37.5154 -173.8082 -75.1318 -32.4592 -163.5474 2.5333 -539.4208 -457.7876 -581.3019 25.2947 -0.7054 -55.1025</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-982.7554468</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.111E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.166E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.235033,-1.2013468,-8.0336862,1.9062101,-0.0695637,-0.4139061</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H10N2O8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7061626 -1.6413089 -0.2881562</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.29947859"
                        y3="1.99332171"
                        z3="-2.18132976">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000064378 -0.000001045 0.000114566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000220758 -0.000315509 0.000131391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000053219 -0.000072898 0.000031964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000083639 -0.000090421 0.000335956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000023692 0.000022574 -0.000073681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005019 0.000004216 -0.000008193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000054525 0.000024683 -0.000010124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008207 0.000042258 -0.000017127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000122406 0.000034036 -0.000154153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000287815 0.000418559 -0.000487460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000285513 0.000004956 0.000179781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000074547 -0.000042945 -0.000076316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000114441 0.000038822 0.000084063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000076444 -0.000016944 -0.000049705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000045620 -0.000033687 -0.000105763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000123851 -0.000057791 0.000133366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000046230 -0.000077120 -0.000022904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000044804 0.000007227 0.000019825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000026493 0.000009112 -0.000002705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011035 0.000025825 -0.000053985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004404 0.000000063 -0.000036789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000031579 -0.000010153 0.000004229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000031879 0.000042922 0.000034656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000017505 0.000024908 0.000029556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002194 0.000008887 0.000019966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007903 0.000004086 0.000011941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006614 0.000005376 -0.000032356</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.08621449"
                        y3="2.96565641"
                        z3="0.91708103"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.71330148"
                        y3="2.55227108"
                        z3="-0.47985923"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.12821575"
                        y3="1.52745599"
                        z3="2.40659415"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.43452173"
                        y3="-2.60768368"
                        z3="1.23676284"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.20322216"
                        y3="-2.63349258"
                        z3="-1.06308876"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.21160125"
                        y3="-2.42779325"
                        z3="-0.72706716"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.14273954"
                        y3="-2.65555443"
                        z3="1.00261412"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.7059992"
                        y3="1.92934145"
                        z3="-0.97055033"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.43558387"
                        y3="1.90375807"
                        z3="1.22473923"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.04966792"
                        y3="0.9565351"
                        z3="0.01777487"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.36883881"
                        y3="0.4906596"
                        z3="-0.62418225"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.9520419"
                        y3="-0.10281106"
                        z3="0.49229857"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.22667722"
                        y3="-0.40961349"
                        z3="0.29234318"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.57057982"
                        y3="-0.91679101"
                        z3="-0.66392002"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.87800447"
                        y3="-1.88648911"
                        z3="0.18403744"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.3053923"
                        y3="-2.12827516"
                        z3="-0.11967123"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.13367293"
                        y3="-0.04900063"
                        z3="-1.55700597"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.93749022"
                        y3="1.39248619"
                        z3="-0.90638615"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.44923378"
                        y3="-0.78431186"
                        z3="1.19938821"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.74809328"
                        y3="0.40198809"
                        z3="1.06617479"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.19775768"
                        y3="-0.11250828"
                        z3="1.35594926"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.28785662"
                        y3="-0.31655046"
                        z3="-0.00937528"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.27077965"
                        y3="-0.31972538"
                        z3="-1.27350942"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.78980691"
                        y3="-1.31061117"
                        z3="-1.34257779"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.21156739"
                        y3="-3.57391257"
                        z3="1.14308599"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.64149975"
                        y3="-3.45095056"
                        z3="-0.70032231"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.0834999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h10,12H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,11,9,10,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)(14,15,16,17)/CRV:5.3,6.3,11.1,13.1,14.1,15.1,16.1,17.1/rA:27O1O1O1O1OOO1O1NNCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;s1s3;s2s4;s9s10;s11;s11;s12;s13;s5s7s14;s6s8s15;s12;s12;s13;s13;s14;s14;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235795</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H10N2O8)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.29948"
                        y3="1.99332"
                        z3="-2.18133"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.08621"
                        y3="2.96566"
                        z3="0.91708"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.7133"
                        y3="2.55227"
                        z3="-0.47986"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.12822"
                        y3="1.52746"
                        z3="2.40659"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.43452"
                        y3="-2.60768"
                        z3="1.23676"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.20322"
                        y3="-2.63349"
                        z3="-1.06309"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.2116"
                        y3="-2.42779"
                        z3="-0.72707"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.14274"
                        y3="-2.65555"
                        z3="1.00261"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.7060"
                        y3="1.92934"
                        z3="-0.97055"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.43558"
                        y3="1.90376"
                        z3="1.22474"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.04967"
                        y3="0.95654"
                        z3="0.01778"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.36884"
                        y3="0.49066"
                        z3="-0.62418"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.95204"
                        y3="-0.10281"
                        z3="0.4923"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.22668"
                        y3="-0.40961"
                        z3="0.29234"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.57058"
                        y3="-0.91679"
                        z3="-0.66392"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.8780"
                        y3="-1.88649"
                        z3="0.18404"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.30539"
                        y3="-2.12827"
                        z3="-0.11967"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.13367"
                        y3="-0.0490"
                        z3="-1.55701"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.93749"
                        y3="1.39249"
                        z3="-0.90639"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.44923"
                        y3="-0.78431"
                        z3="1.19939"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.74809"
                        y3="0.40199"
                        z3="1.06618"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.19776"
                        y3="-0.11251"
                        z3="1.35595"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.28786"
                        y3="-0.31655"
                        z3="-0.00938"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.27078"
                        y3="-0.31973"
                        z3="-1.27351"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.78981"
                        y3="-1.31061"
                        z3="-1.34258"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.21157"
                        y3="-3.57391"
                        z3="1.14309"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.6415"
                        y3="-3.45095"
                        z3="-0.70032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C7H10N2O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.0834999999999</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/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h10,12H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,11,9,10,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)(14,15,16,17)/CRV:5.3,6.3,11.1,13.1,14.1,15.1,16.1,17.1/rA:27O1O1O1O1OOO1O1NNCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;s1s3;s2s4;s9s10;s11;s11;s12;s13;s5s7s14;s6s8s15;s12;s12;s13;s13;s14;s14;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28054.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=000235795-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">000235795</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 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">0.000472 0.000122 0.048665 0.018780</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.604865e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1324.1063839624</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.299479"
                                 y3="1.993322"
                                 z3="-2.18133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.086214"
                                 y3="2.965656"
                                 z3="0.917081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.713301"
                                 y3="2.552271"
                                 z3="-0.479859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.128216"
                                 y3="1.527456"
                                 z3="2.406594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.434522"
                                 y3="-2.607684"
                                 z3="1.236763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.203222"
                                 y3="-2.633493"
                                 z3="-1.063089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.211601"
                                 y3="-2.427793"
                                 z3="-0.727067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.14274"
                                 y3="-2.655554"
                                 z3="1.002614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.705999"
                                 y3="1.929341"
                                 z3="-0.97055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.435584"
                                 y3="1.903758"
                                 z3="1.224739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.049668"
                                 y3="0.956535"
                                 z3="0.017775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.368839"
                                 y3="0.49066"
                                 z3="-0.624182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.952042"
                                 y3="-0.102811"
                                 z3="0.492299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.226677"
                                 y3="-0.409613"
                                 z3="0.292343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.57058"
                                 y3="-0.916791"
                                 z3="-0.66392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.878004"
                                 y3="-1.886489"
                                 z3="0.184037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.305392"
                                 y3="-2.128275"
                                 z3="-0.119671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.133673"
                                 y3="-0.049001"
                                 z3="-1.557006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.93749"
                                 y3="1.392486"
                                 z3="-0.906386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.449234"
                                 y3="-0.784312"
                                 z3="1.199388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.748093"
                                 y3="0.401988"
                                 z3="1.066175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.197758"
                                 y3="-0.112508"
                                 z3="1.355949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.287857"
                                 y3="-0.31655"
                                 z3="-0.009375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.27078"
                                 y3="-0.319725"
                                 z3="-1.273509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.789807"
                                 y3="-1.310611"
                                 z3="-1.342578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.211567"
                                 y3="-3.573913"
                                 z3="1.143086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.6415"
                                 y3="-3.450951"
                                 z3="-0.700322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H10N2O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.0834999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h10,12H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,11,9,10,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)(14,15,16,17)/CRV:5.3,6.3,11.1,13.1,14.1,15.1,16.1,17.1/rA:27O1O1O1O1OOO1O1NNCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;s1s3;s2s4;s9s10;s11;s11;s12;s13;s5s7s14;s6s8s15;s12;s12;s13;s13;s14;s14;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.530684 0.000000 2.281736 3.155885 0.000000 4.631307 2.281409 3.573939 0.000000 6.350384 5.743017 6.839325 4.877185 0.000000 5.575805 7.326036 5.426985 6.360085 6.088854 0.000000 4.893312 5.639879 5.780761 5.161158 2.320458 4.432368 0.000000 5.928504 6.483168 5.431720 4.962456 4.583497 2.322119 3.780909 0.000000 1.278804 2.801629 1.281982 3.501789 5.943038 5.202321 4.766664 5.194118 0.000000 3.485634 1.282809 2.818498 1.277834 4.934471 6.249937 4.813947 5.242559 2.474502 0.000000 2.456195 2.433053 2.429418 2.457352 4.458376 4.963654 3.654936 4.338634 1.579294 1.582063 0.000000 2.732396 2.929330 3.710883 3.435068 3.768094 5.554882 2.924496 4.987616 2.548475 2.507253 1.539273 0.000000 3.459466 3.708155 2.928151 2.736650 4.277550 3.727116 3.402021 2.862635 2.515970 2.547213 1.533235 2.642958 0.000000 4.274882 3.617097 4.989236 3.553285 2.401384 6.022179 2.478432 4.963924 3.958054 3.070678 2.584786 1.544796 3.199744 0.000000 3.519515 4.963015 3.476872 4.276483 4.744740 2.402482 3.166646 2.475480 2.990316 3.942997 2.568903 3.259246 1.543371 3.948522 0.000000 5.038782 4.970674 5.748114 4.433569 1.392145 5.285092 1.251884 4.174675 4.750863 4.186838 3.384264 2.561895 3.359419 1.521337 3.681315 0.000000 5.026101 6.206930 4.731577 5.066442 4.953436 1.396919 3.581603 1.250601 4.443681 5.057438 3.883459 4.540190 2.511686 4.864484 1.517844 4.201369 0.000000 2.571923 3.900194 4.004013 4.382498 4.005523 5.072693 2.520620 4.907204 2.764446 3.469683 2.160117 1.103040 2.924509 2.178254 2.977188 2.638488 4.268077 0.000000 2.643958 2.554323 3.854258 3.777238 4.565248 6.531461 3.892763 6.056334 2.698215 2.656843 2.146625 1.102857 3.541416 2.183607 4.206912 3.456044 5.569266 1.774067 0.000000 4.378005 4.061965 3.943415 2.671154 3.412057 4.015311 3.028305 2.531448 3.484031 2.830065 2.162328 2.873387 1.103283 2.850198 2.178735 2.767990 2.644140 3.262512 3.856058 0.000000 3.895782 3.824646 2.648613 2.565918 5.155724 3.983128 4.470253 3.083561 2.750821 2.654977 2.153743 3.546891 1.103564 4.129928 2.182640 4.377656 2.849394 3.922887 4.295999 1.764111 0.000000 4.814879 3.302004 5.076182 2.841890 2.509216 6.432550 3.266804 5.043000 4.244237 2.681008 2.747336 2.229762 3.266072 1.104702 4.350530 2.150030 5.149673 3.101873 2.729635 2.735397 3.989789 0.000000 4.787680 4.059363 5.784727 4.384130 2.744146 6.972277 3.046846 5.998870 4.681749 3.819459 3.479562 2.170762 4.274822 1.107157 4.938940 2.118915 5.880387 2.665943 2.355615 3.955472 5.199413 1.758994 0.000000 3.171806 5.182839 3.031340 4.765545 5.803110 2.503447 4.107253 3.263928 2.756560 4.302270 2.946308 3.784861 2.214543 4.763097 1.103796 4.668147 2.145552 3.426946 4.558068 3.106299 2.503636 5.188913 5.700569 0.000000 3.443821 5.187675 4.064355 4.791000 4.328013 2.766352 2.373306 3.023115 3.262318 4.292420 2.774028 2.901796 2.202697 3.547385 1.106922 3.127204 2.112125 2.310284 3.864602 2.618124 3.106992 4.200362 4.403741 1.783229 0.000000 6.953503 6.639538 7.454440 5.653386 0.996034 5.922123 2.410601 4.452315 6.577648 5.758964 5.144423 4.511561 4.741360 3.276704 4.962883 1.969375 4.907886 4.569175 5.379644 3.855503 5.611828 3.467971 3.618975 6.043269 4.506585 0.000000 6.557637 8.132657 6.309139 6.974828 6.432841 0.995954 4.959855 2.403940 6.134960 7.000099 5.793645 6.375390 4.457081 6.683608 3.272919 5.804701 1.967692 5.925323 7.390972 4.572792 4.642267 7.033519 7.636614 3.465832 3.622941 6.137725 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H10N2O8</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="-1.860787"
                                 y3="-1.416166"
                                 z3="-2.007099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.340439"
                                 y3="0.476849"
                                 z3="0.579956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.083252"
                                 y3="-2.369617"
                                 z3="0.053911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.767644"
                                 y3="0.446073"
                                 z3="2.232287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.601814"
                                 y3="3.387306"
                                 z3="0.287335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.334793"
                                 y3="-2.424702"
                                 z3="-0.25256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.874235"
                                 y3="1.64621"
                                 z3="-1.222266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.951877"
                                 y3="-0.847114"
                                 z3="1.40781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.746047"
                                 y3="-1.415768"
                                 z3="-0.733452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.155051"
                                 y3="0.274703"
                                 z3="1.026713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.077538"
                                 y3="-0.160441"
                                 z3="-0.046851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.971179"
                                 y3="0.989346"
                                 z3="-1.064711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.196077"
                                 y3="-0.635195"
                                 z3="0.662601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.397365"
                                 y3="2.296373"
                                 z3="-0.474105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.209054"
                                 y3="-1.30586"
                                 z3="-0.289281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.121377"
                                 y3="2.366632"
                                 z3="-0.528429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.549526"
                                 y3="-1.473254"
                                 z3="0.40279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.34055"
                                 y3="0.655899"
                                 z3="-1.906029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.981366"
                                 y3="1.169613"
                                 z3="-1.46884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.67116"
                                 y3="0.224255"
                                 z3="1.16547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.091819"
                                 y3="-1.338246"
                                 z3="1.463031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.727694"
                                 y3="2.495867"
                                 z3="0.561004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.770849"
                                 y3="3.150835"
                                 z3="-1.070932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.865651"
                                 y3="-2.293072"
                                 z3="-0.644041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.400256"
                                 y3="-0.678924"
                                 z3="-1.181285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.595132"
                                 y3="3.431324"
                                 z3="0.228483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.223267"
                                 y3="-2.486413"
                                 z3="0.193233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H10N2O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.0834999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h10,12H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,11,9,10,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)(14,15,16,17)/CRV:5.3,6.3,11.1,13.1,14.1,15.1,16.1,17.1/rA:27O1O1O1O1OOO1O1NNCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;s1s3;s2s4;s9s10;s11;s11;s12;s13;s5s7s14;s6s8s15;s12;s12;s13;s13;s14;s14;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5064502 0.3835979 0.2847793</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= 7503 NPrTT= 39168 LenC2= 6798 LenP2D= 22807.</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= 190 RedAO= T EigKep= 1.66D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 186 187 187 187 187 MxSgAt= 27 MxSgA2= 27.</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">-982.040481905640</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.987013060510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053468845130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-976.630595761142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.356417299368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.830886275769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.200290514627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.915318044080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084431768311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.657723175737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.742405131657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.651693309811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006029865925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.676644689614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024951379803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.752809969766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076165280152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.752765153507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044816259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755402818409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002637664902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755436508971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033690562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755456770560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020261589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755450961656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005808904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755442250978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008710678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755451646856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009395879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755452006983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000360127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755452289175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755452306726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755452312889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755452314021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755452314183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.755452314237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-982.755452314</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.787337441008e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.954307065423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.668711485046e+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=168242921.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129496 IEndB=      129496 NGot=   939524096 MDV=   774765016</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765016 LenY=   774728475</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=  18145 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523632 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=168121573.</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= 18145 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 9.67D-15 1.19D-09 XBig12= 3.13D+02 7.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 9.67D-15 1.19D-09 XBig12= 4.17D+02 4.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 9.67D-15 1.19D-09 XBig12= 8.46D-01 9.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 9.67D-15 1.19D-09 XBig12= 1.18D-03 3.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 9.67D-15 1.19D-09 XBig12= 1.75D-07 3.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 9.67D-15 1.19D-09 XBig12= 1.36D-11 3.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.67D-15 1.19D-09 XBig12= 3.18D-15 5.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 407 with 84 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 115.91 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">125.908 -2.272 111.080 5.405 9.152 110.730</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">221.770 -4.022 198.546 32.146 19.295 311.321</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">PT1656.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T00:49:39.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.84235 -18.84110 -18.84066 -18.83937 -18.83841 -18.82735 -18.79937 -18.78480 -14.24120 -14.24076 -10.07156 -10.05760 -10.05095 -9.95863 -9.95496 -9.94802 -9.94263 -1.15544 -1.14363 -1.04919 -1.03460 -0.99861 -0.99737 -0.96904 -0.95457 -0.83707 -0.75712 -0.73917 -0.66107 -0.65961 -0.64977 -0.57838 -0.56519 -0.53249 -0.53107 -0.51870 -0.49544 -0.49155 -0.47552 -0.47232 -0.47113 -0.46291 -0.45193 -0.44257 -0.43575 -0.42807 -0.40759 -0.39604 -0.38453 -0.38032 -0.37337 -0.36315 -0.35525 -0.34862 -0.33840 -0.30707 -0.30651 -0.30345 -0.29287 -0.29102 -0.28339 -0.27573 -0.27390 -0.26678 -0.25209</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.16294 -0.15973 -0.08352 -0.06770 -0.00629 0.00179 0.01382 0.02799 0.05994 0.07128 0.08518 0.08992 0.09469 0.11106 0.11569 0.11700 0.12193 0.13165 0.13653 0.14800 0.15174 0.15974 0.17180 0.18844 0.19434 0.19685 0.20991 0.22001 0.23228 0.25803 0.27209 0.28480 0.28986 0.29471 0.31123 0.32286 0.32670 0.33261 0.35719 0.35760 0.37401 0.37708 0.39052 0.40095 0.41381 0.43247 0.44550 0.46293 0.47273 0.47842 0.48653 0.51175 0.52172 0.52963 0.55167 0.56576 0.56638 0.58438 0.59320 0.60225 0.61300 0.61791 0.63842 0.65319 0.65998 0.68072 0.69321 0.69963 0.71532 0.72988 0.73671 0.74737 0.76164 0.77017 0.78006 0.78598 0.81968 0.83380 0.85102 0.86565 0.87312 0.90289 0.91123 0.92518 0.93723 0.97685 0.98989 1.03832 1.06065 1.07940 1.10111 1.14139 1.14806 1.18542 1.20517 1.24815 1.26795 1.33651 1.40509 1.47235 1.53787 1.56973 1.61318 1.62839 1.68870 1.69728 1.71370 1.78177 22.34842 22.36195 22.46309 22.57255 22.60700 22.62034 22.63889 31.24855 31.28868 41.41561 41.43224 41.43715 41.43949 41.50104 41.50388 41.52754 41.54829</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O O O O N N C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.160348 -0.173368 -0.172057 -0.158586 -0.396666 -0.407305 -0.246942 -0.234311 0.089788 0.091785 0.314818 -0.482778 -0.482896 -0.502210 -0.501038 0.213051 0.199649 0.273182 0.278721 0.278659 0.283955 0.274544 0.276056 0.274460 0.296813 0.389742 0.383280</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O O O O O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.160348 -0.173368 -0.172057 -0.158586 -0.006924 -0.024025 -0.246942 -0.234311 0.089788 0.091785 0.314818 0.069125 0.079719 0.048389 0.070235 0.213051 0.199649</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">1.38759679e+00 1.02764525e+00 -5.42129369e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.25907866e+02 -2.27222850e+00 1.11080078e+02 5.40533391e+00 9.15227812e+00 1.10730462e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.1412 -0.0007 0.0004 0.0007 5.1038 9.5222 17.4876 37.1414 42.1987</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">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|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="75">17.3548 37.0885 42.1912 44.8941 53.8066 56.2674 81.8776 105.4245 140.5829 159.5458 163.5326 174.7631 236.6304 266.6377 273.4699 310.9789 331.8891 397.7318 434.8401 452.1825 484.6678 492.4217 514.9076 525.7487 577.3284 593.8657 619.7405 648.6297 651.4126 699.5846 707.8567 756.3613 763.2600 783.1191 805.3249 877.4127 899.9214 938.2266 1004.0389 1037.7885 1043.6784 1072.2995 1088.1372 1089.9986 1163.2858 1180.0490 1196.9594 1220.2657 1227.5311 1257.9677 1266.8445 1275.5097 1289.9371 1326.8910 1350.9990 1380.9976 1384.1417 1417.5233 1419.1842 1439.0729 1445.1315 1459.2079 1464.9257 1658.0057 1663.1268 3003.2199 3009.0897 3034.1947 3036.2178 3066.8123 3070.2140 3096.2778 3098.2505 3514.8142 3515.0702</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">9.2514 5.8983 8.3855 13.7220 13.5231 10.6255 8.3020 6.0753 4.0811 6.6636 4.6517 5.2808 4.7330 5.8529 3.6451 4.6224 2.6798 11.2951 5.1803 3.5835 3.5248 2.4903 2.7499 2.8025 4.2007 4.1162 4.0830 1.4572 1.4105 4.6373 6.6078 3.3183 5.7735 2.6935 3.3367 4.2858 2.5620 2.4909 2.2239 2.8692 3.1893 2.4128 2.4225 2.5014 1.7378 13.4820 1.1590 2.1219 3.0516 1.4025 1.5820 1.3393 1.7612 1.3737 1.4089 1.8963 1.7973 5.4664 4.9716 1.2009 1.1151 1.2040 1.1117 8.1283 8.3147 1.0624 1.0636 1.0604 1.0622 1.0963 1.0982 1.1014 1.1021 1.0641 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0016 0.0048 0.0088 0.0163 0.0231 0.0198 0.0328 0.0398 0.0475 0.0999 0.0733 0.0950 0.1561 0.2452 0.1606 0.2634 0.1739 1.0527 0.5771 0.4317 0.4878 0.3558 0.4296 0.4564 0.8249 0.8553 0.9240 0.3612 0.3526 1.3372 1.9507 1.1185 1.9817 0.9732 1.2750 1.9440 1.2225 1.2919 1.3209 1.8207 2.0468 1.6346 1.6900 1.7510 1.3856 11.0613 0.9783 1.8616 2.7092 1.3076 1.4959 1.2838 1.7266 1.4249 1.5151 2.1308 2.0287 6.4716 5.8996 1.4653 1.3721 1.5104 1.4056 13.1650 13.5503 5.6458 5.6741 5.7517 5.7695 6.0749 6.0991 6.2213 6.2331 7.7453 7.7464</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">2.2628 0.7647 0.9599 0.2312 0.0665 0.2509 0.8806 3.5245 4.7029 0.0266 0.3233 3.8502 4.1189 1.5270 2.7312 1.0905 3.0893 4.3855 4.4519 24.6551 24.7368 29.7469 76.1670 3.5130 4.8548 32.8427 0.5539 161.0437 83.4453 14.7997 4.1585 26.0671 46.1313 21.7308 5.9343 1.9893 15.3711 4.9612 6.2675 150.8683 146.2635 27.9802 123.1571 142.7861 2.6446 98.0168 2.0057 20.1256 34.8618 2.3281 5.1941 29.0062 19.5575 46.2595 12.8082 57.7090 21.3903 165.6271 89.8539 41.9268 47.5425 30.8403 18.7468 138.7830 252.6294 10.0463 6.0963 4.7306 1.7564 1.8997 0.9792 4.6365 0.1517 21.2874 51.5404</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">0.01 -0.01 0.02 0.04 -0.02 0.01 0.07 0.00 0.02 0.07 0.05 -0.01 -0.19 0.35 -0.19 -0.02 -0.10 -0.11 0.00 0.09 0.14 -0.06 -0.42 0.20 0.04 0.00 0.01 0.05 0.01 0.00 0.04 0.01 -0.01 0.02 0.00 -0.02 0.05 0.02 -0.02 -0.07 0.04 -0.04 0.04 0.01 -0.03 -0.08 0.15 -0.01 -0.02 -0.19 0.04 0.06 0.01 0.00 0.02 -0.06 -0.05 0.06 0.02 -0.03 0.06 0.02 -0.01 -0.10 0.03 -0.04 -0.13 0.01 -0.04 -0.03 0.08 -0.14 0.15 0.08 0.05 -0.19 0.43 -0.18 -0.06 -0.24 -0.05 -0.04 -0.13 0.06 0.05 0.11 -0.04 -0.02 0.03 0.14 0.07 0.13 -0.06 -0.15 -0.17 0.29 0.04 0.06 -0.12 0.03 0.04 0.08 0.00 -0.08 0.01 -0.01 -0.04 0.06 0.05 0.09 -0.05 0.02 0.00 -0.04 0.01 -0.07 -0.12 0.03 0.03 -0.04 -0.06 0.00 -0.19 0.02 0.02 -0.04 -0.05 -0.04 0.06 0.02 -0.01 -0.04 0.04 -0.10 -0.08 0.01 -0.12 -0.16 0.02 0.04 -0.06 0.04 0.05 -0.03 -0.25 0.14 -0.28 0.05 -0.08 -0.38 0.01 0.02 -0.04 0.03 0.01 -0.04 -0.14 -0.18 0.44 0.04 0.05 -0.12 0.10 -0.07 0.01 0.00 0.12 -0.03 -0.21 0.05 0.03 -0.08 -0.09 0.03 0.09 0.03 -0.14 0.19 0.40 -0.26 0.06 -0.16 0.07 -0.12 -0.09 0.14 -0.05 -0.01 0.02 -0.04 0.00 0.01 -0.03 -0.03 0.03 0.03 -0.04 0.03 -0.05 -0.07 0.05 0.07 -0.05 0.03 -0.05 -0.06 0.05 0.07 -0.07 -0.01 0.00 0.07 -0.01 0.03 -0.06 0.04 0.04 0.00 0.02 -0.05 -0.08 0.07 -0.08 -0.07 0.04 0.10 -0.06 0.04 0.07 -0.03 0.06 0.00 -0.10 0.12 -0.12 -0.11 0.00 0.09 0.02 -0.16 0.21 0.47 -0.29 0.38 -0.20 0.00 0.12 0.38 -0.04 -0.30 0.15 0.09 -0.06 -0.43 0.11 -0.13 0.13 -0.02 -0.10 -0.22 0.08 -0.01 0.07 0.06 0.12 0.12 -0.18 0.02 -0.02 0.03 0.03 0.00 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 0.03 0.00 -0.02 -0.06 0.01 -0.04 0.01 -0.01 -0.04 -0.06 0.07 0.01 0.02 -0.02 -0.06 0.03 -0.02 0.00 0.00 -0.06 -0.03 0.05 0.00 -0.04 0.04 0.00 -0.01 -0.11 0.04 -0.06 -0.08 -0.02 -0.08 0.00 0.00 -0.05 0.00 0.01 -0.03 -0.13 0.17 0.01 -0.08 -0.22 0.05 0.38 -0.12 -0.04 -0.10 -0.37 0.06 -0.28 0.11 -0.01 0.09 0.47 -0.10 -0.03 0.11 0.00 -0.07 -0.08 -0.08 0.03 -0.09 0.24 0.08 0.10 -0.21 0.01 0.00 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                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.0834999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h10,12H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,16,17,11,9,10,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)(14,15,16,17)/CRV:5.3,6.3,11.1,13.1,14.1,15.1,16.1,17.1/rA:27O1O1O1O1OOO1O1NNCCCCCC3C3HHHHHHHHHH/rB:;;;;;;;s1s3;s2s4;s9s10;s11;s11;s12;s13;s5s7s14;s6s8s15;s12;s12;s13;s13;s14;s14;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
