<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248833</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-0.33846"
                        y3="-0.97107"
                        z3="-0.6130"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.93558"
                        y3="1.68216"
                        z3="0.48875"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.06268"
                        y3="-1.41109"
                        z3="1.53224"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.66517"
                        y3="1.74426"
                        z3="-1.69185"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.25381"
                        y3="0.72629"
                        z3="0.35421"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.60184"
                        y3="-1.21684"
                        z3="-0.33722"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.1687"
                        y3="-2.30675"
                        z3="-0.3319"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.14026"
                        y3="1.22968"
                        z3="0.06017"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.38973"
                        y3="-0.07573"
                        z3="0.0387"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.64004"
                        y3="-0.09349"
                        z3="-0.15196"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.3411"
                        y3="1.22535"
                        z3="0.26815"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9629"
                        y3="-0.53053"
                        z3="-0.22359"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9834"
                        y3="0.36998"
                        z3="0.11822"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.37656"
                        y3="2.10978"
                        z3="0.61257"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.69872"
                        y3="1.68087"
                        z3="0.53916"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.17661"
                        y3="-1.5963"
                        z3="0.34238"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.93502"
                        y3="1.57368"
                        z3="-0.53015"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.80257"
                        y3="-3.41826"
                        z3="0.42184"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.05291"
                        y3="-2.5059"
                        z3="-1.79648"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.37641"
                        y3="1.63611"
                        z3="-0.65304"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.24208"
                        y3="1.09894"
                        z3="1.5327"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.19643"
                        y3="-1.55319"
                        z3="-0.54322"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.12607"
                        y3="3.1227"
                        z3="0.93411"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.52196"
                        y3="2.35671"
                        z3="0.80183"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.28949"
                        y3="-4.38248"
                        z3="0.27384"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.80936"
                        y3="-3.1923"
                        z3="1.50584"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.85095"
                        y3="-3.51853"
                        z3="0.09186"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.73631"
                        y3="-1.55594"
                        z3="-2.2763"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.32305"
                        y3="-3.28436"
                        z3="-2.07105"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.0389"
                        y3="-2.77722"
                        z3="-2.20794"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.77412"
                        y3="2.5992"
                        z3="-0.29344"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.18513"
                        y3="1.72205"
                        z3="-1.7403"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.14463"
                        y3="0.85628"
                        z3="-0.5086"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.36521"
                        y3="0.52868"
                        z3="1.9157"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.26872"
                        y3="2.07111"
                        z3="2.04959"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.14784"
                        y3="0.52684"
                        z3="1.79039"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C12H15N3O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.14489999999984</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/C12H15N3O6/c1-13(2)11(16)20-9-6-5-8(15(18)19)7-10(9)21-12(17)14(3)4/h5-7H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,19,15,14,12,13,11,10,17,16,8,7,9,4,3,5,6,2,1/E:(1,2)(3,4)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:36OOO1O1O1O1NNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s1;s2s10;s10;s9s12;s11;s13s14;s1s3s7;s2s4s8;s7;s7;s8;s8;s12;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/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-7082.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=000248833.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000248833</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="36">0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="36">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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 10 10 11 12 12 13 14 14 15 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">10 16 11 17 16 17 9 9 16 18 19 17 20 21 13 11 12 14 13 22 15 15 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3929 1.4164 1.3738 1.4314 1.2096 1.2048 1.2204 1.22 1.3941 1.485 1.4826 1.3854 1.4839 1.4818 1.4774 1.4161 1.395 1.4046 1.4033 1.0966 1.4059 1.3919 1.0919 1.097 1.1022 1.1073 1.1036 1.1104 1.1019 1.1023 1.1023 1.1073 1.1041 1.1139 1.1014 1.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">10 11 16 16 18 17 17 20 5 5 6 1 1 11 2 2 10 10 10 13 9 9 12 11 11 15 13 13 14 1 1 3 2 2 4 7 7 7 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">16 17 18 19 19 20 21 21 6 13 13 11 12 12 10 14 14 13 22 22 12 15 15 15 23 23 14 24 24 3 7 7 4 8 8 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">118.0703 120.6231 116.0838 119.3831 115.7332 116.8657 120.338 116.3939 124.8362 117.5025 117.6614 122.4579 116.8579 120.4775 123.6092 115.8694 120.2349 118.4287 120.6016 120.9693 119.0479 119.3499 121.6016 119.5554 119.1583 121.2863 119.6986 119.6136 120.6871 122.6977 108.6519 128.3761 121.2826 108.8411 129.8567 112.8253 110.2881 108.7664 108.229 108.8177 107.7828 109.5258 113.1286 109.3864 107.9318 107.7184 109.0006 112.5245 110.4437 108.8614 108.3514 108.867 107.6653 109.4359 112.965 109.5539 108.0329 107.5103 109.1876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">16 16 10 10 17 17 11 11 18 18 19 19 16 16 16 19 19 19 16 16 16 18 18 18 20 20 21 21 17 17 17 21 21 21 17 17 17 20 20 20 5 5 6 6 1 1 12 12 1 1 11 11 2 2 10 10 10 10 22 22 9 9 12 12 11 11 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">10 10 16 16 11 11 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">11 12 3 7 10 14 4 8 1 3 1 3 25 26 27 25 26 27 28 29 30 28 29 30 2 4 2 4 31 32 33 31 32 33 34 35 36 34 35 36 12 15 12 15 2 14 2 14 13 22 13 22 15 23 15 23 9 15 9 15 14 24 14 24 13 24 13 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-77.081 108.1254 -0.9992 173.4445 -54.486 131.6643 -37.8863 140.6522 157.2376 -28.7282 11.0937 -174.8722 -90.6174 30.5427 148.5444 56.7749 177.9349 -64.0633 -43.6849 76.7588 -161.5316 170.0571 -69.4991 52.2105 153.7358 -27.8913 2.8251 -178.8019 -94.3724 26.849 144.8558 57.6955 178.9169 -63.0763 -44.6237 75.7776 -162.2637 164.3344 -75.2644 46.6944 -179.3369 0.3787 0.6745 -179.6099 12.0459 -174.3604 -173.344 0.2496 174.3445 -5.4443 -0.5585 179.6528 174.0231 -5.9314 -0.049 179.9965 -179.6017 0.6894 0.1863 -179.5227 179.792 0.0838 -0.4999 179.7919 0.17 179.8751 -179.8765 -0.1715</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">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|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">173</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 63321 LenC2= 10731 LenP2D= 34297.</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= 240 RedAO= T EigKep= 3.72D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 16 out of a maximum of 173</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="102">0.00129 0.00246 0.00604 0.00619 0.00667 0.00710 0.00911 0.01152 0.01444 0.01633 0.01760 0.01849 0.01920 0.01954 0.02006 0.02048 0.02090 0.02106 0.02113 0.02131 0.03197 0.04627 0.06530 0.06735 0.07232 0.07250 0.07262 0.07276 0.07422 0.07449 0.07481 0.07532 0.10015 0.15512 0.15757 0.15774 0.15978 0.15996 0.16000 0.16001 0.16007 0.16008 0.16016 0.16029 0.16042 0.16101 0.16129 0.16218 0.22356 0.23442 0.24237 0.24548 0.24766 0.24861 0.24939 0.24965 0.24984 0.24996 0.24997 0.25074 0.25405 0.25506 0.27156 0.28956 0.31487 0.32517 0.32649 0.32868 0.32887 0.33183 0.33265 0.33363 0.33400 0.33445 0.33467 0.33491 0.33518 0.33551 0.34000 0.34052 0.34195 0.34347 0.34587 0.34664 0.34892 0.37648 0.41414 0.42149 0.42740 0.43503 0.45022 0.45264 0.46219 0.47741 0.48230 0.49481 0.50484 0.53754 0.75389 0.95297 0.99173 1.01875</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.19404485D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00136974 0.00000181 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000119 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="163">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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="163">2.66492 2.72480 2.64925 2.73777 2.37155 2.36663 2.44216 2.44203 2.59427 2.78279 2.78771 2.59214 2.78330 2.78963 2.79610 2.68928 2.65094 2.66748 2.66481 2.06410 2.66917 2.65517 2.06622 2.06404 2.09127 2.07900 2.09054 2.07565 2.09249 2.08778 2.09086 2.07916 2.09061 2.07709 2.09190 2.08721 2.07135 2.08460 2.06784 2.15981 2.05211 2.06762 2.15741 2.05612 2.16374 2.05844 2.06100 2.13860 2.04776 2.09508 2.14215 2.04615 2.09286 2.07510 2.10339 2.10467 2.07163 2.08093 2.13060 2.10614 2.06076 2.11623 2.06613 2.08966 2.12733 2.14821 1.90883 2.22604 2.14416 1.90399 2.23420 1.92740 1.90351 1.92716 1.90340 1.89499 1.90713 1.92140 1.94250 1.89942 1.90084 1.90424 1.89493 1.92632 1.90406 1.92837 1.90454 1.89550 1.90479 1.92140 1.94453 1.89599 1.90299 1.90231 1.89601 -1.09647 2.10855 -0.13610 3.01994 -0.98034 2.22990 -0.34725 2.83502 3.01439 -0.11193 -0.03600 3.12086 -2.04426 0.04711 2.14292 1.01180 3.10317 -1.08420 -0.44864 1.66075 -2.53486 2.78339 -1.39041 0.69717 2.97514 -0.12308 -0.09640 3.08857 -2.08479 0.00766 2.10167 0.99085 3.08330 -1.10588 -0.51101 1.60244 -2.59279 2.70021 -1.46953 0.61843 -3.12560 0.00869 0.01505 -3.13384 0.10318 -3.10883 -3.10350 -0.03232 3.09690 -0.05254 0.01707 -3.13236 3.09727 -0.05577 0.02229 -3.13075 -3.14074 0.00837 0.00870 -3.12538 3.13087 0.00107 -0.01828 3.13511 0.00264 3.13218 -3.12714 0.00240</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="163">0.00004 -0.00001 -0.00004 0.00006 0.00001 -0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00006 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="163">0.00001 -0.00010 -0.00006 0.00002 0.00003 0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00005 0.00003 -0.00005 0.00001 -0.00003 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00004 -0.00006 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00009 0.00009 0.00005 0.00007 -0.00008 0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00016 -0.00017 0.00001 0.00020 -0.00011 -0.00009 0.00007 -0.00006 -0.00001 0.00004 0.00005 -0.00009 0.00007 -0.00007 -0.00001 0.00002 0.00001 -0.00003 0.00007 -0.00005 -0.00003 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00002 -0.00007 -0.00002 0.00008 0.00003 -0.00003 0.00004 0.00001 -0.00001 -0.00004 -0.00019 0.00003 0.00022 0.00008 -0.00004 -0.00010 0.00005 0.00001 -0.00002 0.00002 -0.00004 -0.00002 0.00057 0.00054 0.00000 0.00034 0.00101 0.00102 -0.00049 -0.00043 -0.00007 0.00028 -0.00059 -0.00024 -0.00075 -0.00085 -0.00072 -0.00025 -0.00035 -0.00022 0.00182 0.00183 0.00179 0.00129 0.00130 0.00126 -0.00010 -0.00003 -0.00107 -0.00101 -0.00281 -0.00282 -0.00279 -0.00190 -0.00190 -0.00187 0.00065 0.00072 0.00068 -0.00032 -0.00025 -0.00029 0.00003 -0.00001 0.00012 0.00008 -0.00011 -0.00013 -0.00009 -0.00010 0.00009 0.00008 0.00006 0.00004 0.00007 0.00003 0.00007 0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00002 -0.00006 -0.00002 0.00001 -0.00003 0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="163">0.00011 -0.00003 -0.00011 0.00016 0.00001 -0.00005 -0.00001 0.00000 0.00009 -0.00006 -0.00002 -0.00004 -0.00002 -0.00003 -0.00007 0.00004 -0.00007 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00004 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00007 0.00005 -0.00011 0.00021 -0.00002 -0.00001 -0.00011 0.00014 -0.00001 0.00000 0.00001 -0.00013 0.00006 0.00008 0.00010 -0.00003 -0.00007 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00005 0.00002 -0.00006 -0.00013 0.00025 -0.00012 0.00007 -0.00022 0.00013 0.00006 0.00003 -0.00002 -0.00010 -0.00004 0.00006 0.00004 -0.00004 0.00008 0.00000 0.00000 -0.00008 0.00005 0.00006 0.00001 -0.00001 -0.00006 -0.00006 0.00000 0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00053 -0.00066 0.00044 0.00046 0.00062 0.00064 -0.00080 -0.00031 0.00030 0.00032 -0.00068 -0.00066 0.00058 0.00051 0.00060 0.00151 0.00144 0.00153 0.00187 0.00186 0.00179 0.00091 0.00090 0.00083 -0.00001 0.00052 -0.00041 0.00013 -0.00004 0.00002 -0.00002 0.00032 0.00038 0.00034 -0.00001 -0.00005 -0.00006 -0.00039 -0.00044 -0.00044 -0.00005 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00014 0.00012 0.00005 0.00004 -0.00007 -0.00008 -0.00009 -0.00007 -0.00008 -0.00006 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00002 0.00006 0.00004 -0.00001 0.00001 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="163">0.00012 -0.00013 -0.00017 0.00018 0.00004 -0.00004 -0.00004 -0.00003 0.00010 -0.00008 -0.00008 -0.00001 -0.00007 -0.00002 -0.00010 0.00004 -0.00006 0.00006 -0.00001 0.00003 0.00005 -0.00010 0.00002 0.00002 0.00005 0.00000 -0.00001 -0.00006 0.00003 0.00007 0.00000 0.00000 0.00004 0.00001 0.00000 0.00003 0.00002 0.00014 -0.00006 0.00028 -0.00010 0.00003 -0.00009 0.00014 0.00000 -0.00002 0.00001 0.00003 -0.00011 0.00009 0.00030 -0.00014 -0.00016 0.00005 -0.00006 0.00001 0.00005 0.00006 -0.00012 0.00008 -0.00003 -0.00005 0.00006 0.00003 -0.00009 -0.00005 0.00020 -0.00015 0.00010 -0.00024 0.00012 0.00003 0.00005 0.00001 -0.00017 -0.00006 0.00014 0.00007 -0.00008 0.00012 0.00001 -0.00001 -0.00012 -0.00014 0.00010 0.00024 0.00006 -0.00009 -0.00017 0.00005 0.00002 -0.00002 -0.00002 0.00000 -0.00004 0.00005 -0.00012 0.00044 0.00079 0.00163 0.00166 -0.00129 -0.00073 0.00023 0.00060 -0.00127 -0.00090 -0.00017 -0.00033 -0.00012 0.00126 0.00109 0.00131 0.00369 0.00369 0.00358 0.00220 0.00221 0.00209 -0.00011 0.00049 -0.00148 -0.00088 -0.00286 -0.00280 -0.00280 -0.00158 -0.00153 -0.00153 0.00064 0.00066 0.00062 -0.00072 -0.00069 -0.00073 -0.00002 -0.00003 0.00012 0.00010 -0.00012 -0.00015 0.00005 0.00002 0.00015 0.00012 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="163">2.66504 2.72467 2.64908 2.73794 2.37159 2.36658 2.44212 2.44200 2.59437 2.78271 2.78763 2.59213 2.78323 2.78961 2.79600 2.68932 2.65087 2.66753 2.66480 2.06413 2.66922 2.65507 2.06624 2.06406 2.09132 2.07900 2.09053 2.07559 2.09252 2.08784 2.09086 2.07916 2.09065 2.07710 2.09190 2.08723 2.07137 2.08474 2.06778 2.16008 2.05201 2.06765 2.15732 2.05626 2.16375 2.05843 2.06101 2.13863 2.04765 2.09517 2.14245 2.04601 2.09270 2.07515 2.10334 2.10468 2.07168 2.08099 2.13049 2.10621 2.06074 2.11618 2.06619 2.08969 2.12724 2.14816 1.90903 2.22589 2.14427 1.90374 2.23432 1.92743 1.90356 1.92717 1.90323 1.89493 1.90727 1.92147 1.94242 1.89954 1.90084 1.90423 1.89482 1.92618 1.90415 1.92860 1.90460 1.89541 1.90462 1.92145 1.94455 1.89598 1.90297 1.90231 1.89598 -1.09642 2.10843 -0.13566 3.02073 -0.97870 2.23156 -0.34854 2.83429 3.01462 -0.11133 -0.03727 3.11996 -2.04442 0.04678 2.14280 1.01306 3.10426 -1.08290 -0.44495 1.66444 -2.53128 2.78559 -1.38820 0.69926 2.97503 -0.12259 -0.09787 3.08769 -2.08765 0.00486 2.09887 0.98927 3.08177 -1.10740 -0.51037 1.60310 -2.59217 2.69949 -1.47022 0.61770 -3.12562 0.00866 0.01516 -3.13374 0.10306 -3.10897 -3.10345 -0.03230 3.09704 -0.05242 0.01706 -3.13241 3.09725 -0.05580 0.02228 -3.13078 -3.14075 0.00837 0.00872 -3.12534 3.13089 0.00110 -0.01827 3.13513 0.00264 3.13216 -3.12712 0.00240</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">0.000064 0.000014 0.005360 0.001370</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.903530e-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="36">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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 10 10 11 12 12 13 14 14 15 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">10 16 11 17 16 17 9 9 16 18 19 17 20 21 13 11 12 14 13 22 15 15 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4102 1.4419 1.4019 1.4488 1.255 1.2524 1.2923 1.2923 1.3728 1.4726 1.4752 1.3717 1.4729 1.4762 1.4796 1.4231 1.4028 1.4116 1.4102 1.0923 1.4125 1.4051 1.0934 1.0922 1.1067 1.1002 1.1063 1.0984 1.1073 1.1048 1.1064 1.1002 1.1063 1.0991 1.107 1.1045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">10 11 16 16 18 17 17 20 5 5 6 1 1 11 2 2 10 10 10 13 9 9 12 11 11 15 13 13 14 1 1 3 2 2 4 7 7 7 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">16 17 18 19 19 20 21 21 6 13 13 11 12 12 10 14 14 13 22 22 12 15 15 15 23 23 14 24 24 3 7 7 4 8 8 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">118.6797 119.4388 118.4784 123.7478 117.5773 118.4661 123.6106 117.8069 123.9734 117.94 118.0867 122.5328 117.3282 120.0393 122.736 117.2357 119.9118 118.8944 120.5156 120.5885 118.6956 119.2284 122.0746 120.6729 118.0729 121.2509 118.3805 119.7287 121.8872 123.0835 109.3681 127.5424 122.8516 109.0905 128.0102 110.432 109.0631 110.4183 109.0568 108.5748 109.2705 110.0878 111.297 108.8286 108.91 109.105 108.5716 110.3702 109.0945 110.4872 109.1221 108.6041 109.1362 110.0883 111.4133 108.6324 109.0332 108.9945 108.6336</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-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 =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">16 16 10 10 17 17 11 11 18 18 19 19 16 16 16 19 19 19 16 16 16 18 18 18 20 20 21 21 17 17 17 21 21 21 17 17 17 20 20 20 5 5 6 6 1 1 12 12 1 1 11 11 2 2 10 10 10 10 22 22 9 9 12 12 11 11 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">10 10 16 16 11 11 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">11 12 3 7 10 14 4 8 1 3 1 3 25 26 27 25 26 27 28 29 30 28 29 30 2 4 2 4 31 32 33 31 32 33 34 35 36 34 35 36 12 15 12 15 2 14 2 14 13 22 13 22 15 23 15 23 9 15 9 15 14 24 14 24 13 24 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-62.8229 120.811 -7.7982 173.0298 -56.1691 127.7637 -19.8959 162.4348 172.7121 -6.413 -2.0629 178.812 -117.1273 2.6992 122.7802 57.9721 177.7986 -62.1204 -25.705 95.154 -145.2367 159.4763 -79.6647 39.9446 170.463 -7.0519 -5.5231 176.962 -119.4497 0.4389 120.4168 56.7714 176.66 -63.3621 -29.2787 91.813 -148.556 154.7105 -84.1978 35.4332 -179.0838 0.4982 0.8621 -179.5559 5.9116 -178.1227 -177.8177 -1.852 177.4392 -3.0102 0.9781 -179.4713 177.4608 -3.1952 1.2771 -179.3788 -179.951 0.4795 0.4987 -179.0708 179.3856 0.061 -1.0471 179.6283 0.1513 179.4606 -179.1717</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-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|-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="-0.338464"
                                 y3="-0.971072"
                                 z3="-0.613002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.935576"
                                 y3="1.682159"
                                 z3="0.488753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.062683"
                                 y3="-1.411089"
                                 z3="1.532237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.665167"
                                 y3="1.744263"
                                 z3="-1.691852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.253806"
                                 y3="0.726285"
                                 z3="0.354213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.601843"
                                 y3="-1.216841"
                                 z3="-0.337218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.168701"
                                 y3="-2.306746"
                                 z3="-0.331896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.140256"
                                 y3="1.229675"
                                 z3="0.060167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.389734"
                                 y3="-0.075729"
                                 z3="0.038702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.640043"
                                 y3="-0.09349"
                                 z3="-0.151963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.3411"
                                 y3="1.225352"
                                 z3="0.268151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.962898"
                                 y3="-0.530529"
                                 z3="-0.223587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.983401"
                                 y3="0.369976"
                                 z3="0.118219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.376556"
                                 y3="2.109782"
                                 z3="0.612571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.698719"
                                 y3="1.680867"
                                 z3="0.539163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.176608"
                                 y3="-1.596296"
                                 z3="0.342375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.935023"
                                 y3="1.573682"
                                 z3="-0.530145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.802569"
                                 y3="-3.418261"
                                 z3="0.421839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.052912"
                                 y3="-2.505895"
                                 z3="-1.796483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.37641"
                                 y3="1.636106"
                                 z3="-0.653041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.242081"
                                 y3="1.098943"
                                 z3="1.532698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.196425"
                                 y3="-1.553188"
                                 z3="-0.543224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.126069"
                                 y3="3.122704"
                                 z3="0.934114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.521961"
                                 y3="2.356707"
                                 z3="0.801826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.289493"
                                 y3="-4.382477"
                                 z3="0.273838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.809356"
                                 y3="-3.192299"
                                 z3="1.505836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.850947"
                                 y3="-3.518535"
                                 z3="0.091861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.736306"
                                 y3="-1.555935"
                                 z3="-2.276303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.323051"
                                 y3="-3.284355"
                                 z3="-2.071055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.038902"
                                 y3="-2.777223"
                                 z3="-2.207937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.774122"
                                 y3="2.599196"
                                 z3="-0.293437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.185126"
                                 y3="1.722052"
                                 z3="-1.740296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.144625"
                                 y3="0.856282"
                                 z3="-0.508603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.365213"
                                 y3="0.52868"
                                 z3="1.915698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.268719"
                                 y3="2.071106"
                                 z3="2.049594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.147843"
                                 y3="0.526842"
                                 z3="1.790389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C12H15N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.14489999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15N3O6/c1-13(2)11(16)20-9-6-5-8(15(18)19)7-10(9)21-12(17)14(3)4/h5-7H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,19,15,14,12,13,11,10,17,16,8,7,9,4,3,5,6,2,1/E:(1,2)(3,4)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:36OOO1O1O1O1NNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s1;s2s10;s10;s9s12;s11;s13s14;s1s3s7;s2s4s8;s7;s7;s8;s8;s12;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.934287 0.000000 2.306547 3.266986 0.000000 3.208910 2.300260 4.551262 0.000000 5.923682 6.264204 6.771569 7.286621 0.000000 4.954099 6.304716 5.968203 7.062477 2.163070 0.000000 2.283159 4.255047 2.345308 4.302755 8.047586 6.857710 0.000000 3.625808 2.291079 3.668369 2.347394 8.414282 8.129173 3.688347 0.000000 4.856152 5.625979 5.808845 6.555075 1.220407 1.220017 6.937424 7.642335 0.000000 1.392905 2.458866 2.733473 3.326047 4.713285 4.122147 3.580492 4.010789 3.754577 0.000000 2.462218 1.373768 3.243353 2.852365 4.938740 4.948203 4.374343 3.487566 4.258743 1.416053 0.000000 2.375287 3.715450 3.607277 4.526957 3.569805 2.729096 4.498532 5.405647 2.482976 1.395019 2.440318 0.000000 3.656211 4.149398 4.641383 5.174380 2.310279 2.311875 5.823367 6.183982 1.477413 2.403981 2.781349 1.403270 0.000000 3.732959 2.354601 4.380891 3.833543 4.124789 4.729799 5.741653 4.634795 3.766301 2.445684 1.404639 2.830936 2.419351 0.000000 4.193417 3.634645 4.969359 4.901525 2.733844 3.575841 6.352289 5.875937 2.489101 2.804308 2.416466 2.452242 1.405942 1.391931 0.000000 1.416381 3.290561 1.209567 3.941586 6.837013 5.830637 1.394141 3.452777 5.778279 2.408945 3.204785 3.363431 4.606750 4.508510 5.079043 0.000000 3.005269 1.431368 3.731388 1.204775 7.292423 7.110194 3.892509 1.385423 6.560998 3.090865 2.437077 4.440211 5.104917 3.543975 4.756729 3.374203 0.000000 3.623733 5.431798 2.879050 5.693244 9.060188 7.761941 1.485049 4.674200 7.940311 4.820262 5.609761 5.609389 6.922454 6.932584 7.501936 2.443281 5.155425 0.000000 2.587594 4.900055 3.641364 4.269091 8.274093 6.933749 1.482593 4.310911 7.126100 3.971920 4.890420 4.743712 6.107468 6.234522 6.749979 2.483947 4.273226 2.513036 0.000000 4.806661 3.625625 5.004161 2.905454 9.725399 9.425926 4.530253 1.483890 8.958469 5.329858 4.824128 6.713089 7.507646 5.909548 7.175012 4.655965 2.445275 5.401756 4.884903 0.000000 4.161728 2.598062 3.324160 3.647029 8.585325 8.389671 4.028346 1.481825 7.864889 4.396688 3.801874 5.729880 6.425634 4.816662 6.051351 3.598244 2.487790 4.672506 5.049002 2.520457 0.000000 2.601805 4.619727 3.866460 5.206191 3.917776 2.437540 4.434730 6.048849 2.707790 2.169361 3.438146 1.096601 2.180687 3.927518 3.447169 3.487620 5.181346 5.422157 4.531575 7.306560 6.396921 0.000000 4.614914 2.554192 5.069878 4.072689 4.808048 5.703415 6.475895 4.748565 4.656527 3.429240 2.158617 3.922584 3.419485 1.091854 2.169818 5.284074 3.730122 7.647277 7.017350 5.916613 4.851252 5.019179 0.000000 5.289493 4.519144 5.979026 5.787902 2.420314 3.903052 7.444243 6.797455 2.692978 3.901106 3.417989 3.437773 2.168978 2.167845 1.097032 6.157425 5.671503 8.572883 7.840620 8.063508 6.918700 4.342060 2.518839 0.000000 4.028732 6.217643 3.452213 6.464570 9.110833 7.608229 2.165679 5.680291 7.950814 5.211420 6.194175 5.759146 7.100242 7.463517 7.856004 3.001002 6.020620 1.102209 2.804240 6.437210 5.704219 5.366184 8.272229 8.914503 0.000000 3.940638 5.320324 2.494849 5.991996 9.038590 7.888292 2.138201 4.664044 7.980751 4.924355 5.565328 5.731521 6.940556 6.814092 7.417620 2.562564 5.255878 1.107319 3.456685 5.516331 4.313088 5.651829 7.462821 8.448235 1.790140 0.000000 4.395900 5.975293 3.780268 5.971290 10.049072 8.771064 2.116118 4.801207 8.931101 5.653262 6.333151 6.544347 7.863175 7.699083 8.374484 3.303006 5.476160 1.103647 2.797179 5.234626 4.875226 6.390354 8.341830 9.454221 1.793781 1.786244 0.000000 2.250022 4.332662 3.870365 3.352305 7.809597 6.636804 2.128709 3.897408 6.714062 3.506936 4.304117 4.353069 5.631918 5.610079 6.170347 2.678127 3.589298 3.447484 1.110356 4.449073 4.881006 4.297667 6.355284 7.241065 3.846892 4.258368 3.732520 0.000000 2.906305 5.600805 4.069475 5.054487 8.076027 6.510390 2.166914 5.312326 6.883478 4.209308 5.345909 4.668421 6.057440 6.602003 6.902268 2.948836 5.133170 2.901969 1.101856 5.961938 5.990243 4.209266 7.488634 7.971773 2.763766 3.874497 3.335162 1.788950 0.000000 3.619166 5.619805 4.445297 4.753665 9.359925 8.019686 2.120879 4.605410 8.217669 4.996408 5.794483 5.831233 7.182200 7.164800 7.767974 3.371471 4.792067 2.717077 1.102311 4.866631 5.390575 5.628337 7.875824 8.857812 3.049207 3.743940 2.549124 1.786890 1.794454 0.000000 5.702981 4.023334 5.761098 3.514552 10.221868 10.122884 5.554995 2.161051 9.552057 6.048451 5.326192 7.428829 8.081958 6.236282 7.574952 5.563139 3.027902 6.372474 5.977130 1.102285 2.816501 8.117463 6.049231 8.371583 7.432290 6.374881 6.198979 5.515904 7.048829 5.965080 0.000000 4.829132 3.940790 5.502335 2.520522 9.719669 9.371048 4.720251 2.139125 8.940082 5.394557 4.976675 6.721066 7.527946 6.051332 7.251548 4.939649 2.559188 5.745355 4.735507 1.107294 3.462671 7.272164 6.109262 8.140292 6.701898 6.048220 5.561675 4.126648 5.776243 4.666475 1.791563 0.000000 5.142889 4.403735 5.095905 3.780902 10.434976 9.965985 4.346504 2.116699 9.595425 5.872959 5.552723 7.247162 8.166652 6.734545 7.955866 4.741778 3.288871 4.962123 4.745688 1.104148 2.800976 7.726433 6.822001 8.892593 6.017357 5.089445 4.601433 4.534335 5.847269 4.530360 1.794803 1.785291 0.000000 3.570895 2.326058 2.367769 3.870675 7.779893 7.527439 3.623525 2.129573 7.036884 3.700524 3.244055 4.942773 5.644802 4.266012 5.372689 2.898905 2.694298 4.242787 4.804838 3.445247 1.113906 5.584712 4.458870 6.264281 5.178890 3.769739 4.681211 4.723771 5.614226 5.327966 3.869129 4.254705 3.702660 0.000000 4.993061 2.833913 4.154508 4.083702 8.792968 8.857382 5.103638 2.163869 8.203931 4.981039 4.113348 6.269424 6.761143 4.862624 6.167982 4.554269 2.946393 5.744565 6.100773 2.953039 1.101359 7.051667 4.654494 6.910270 6.764682 5.311320 5.951117 5.849539 7.031809 6.456445 2.834592 3.914704 3.396939 1.792576 0.000000 4.746726 3.653447 3.652456 4.446549 9.512801 9.171922 4.055899 2.121998 8.736230 5.203979 4.791214 6.520375 7.326350 5.866169 7.054981 3.928447 3.373029 4.387087 5.143139 2.693151 1.101866 7.072624 5.940190 7.946795 5.463955 3.962894 4.397524 5.166377 6.116815 5.304075 3.004864 3.727687 2.527344 1.787030 1.795772 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5000478 0.1982923 0.1615698</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.76362 -14.21887 -14.05269 -14.05250 -10.05910 -10.05701 -9.99837 -9.99381 -9.96874 -9.94190 -9.94124 -9.93908 -9.93622 -9.93584 -9.93242 -9.93154 -1.16989 -1.05372 -1.04258 -0.99944 -0.97625 -0.96953 -0.88057 -0.87829 -0.82236 -0.74757 -0.72061 -0.67983 -0.67019 -0.66081 -0.65464 -0.63278 -0.59742 -0.57346 -0.56024 -0.50564 -0.50001 -0.49497 -0.49308 -0.48874 -0.48040 -0.44896 -0.44216 -0.43998 -0.43904 -0.43314 -0.42390 -0.41621 -0.40844 -0.39831 -0.39206 -0.38546 -0.37858 -0.37430 -0.37299 -0.36907 -0.36660 -0.35999 -0.35097 -0.34834 -0.34175 -0.33222 -0.30278 -0.28037 -0.27381 -0.26201 -0.25887 -0.25693 -0.24622 -0.23929 -0.23084 -0.22792 -0.22046</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.8639 13.1889 -6.3250 8.1013 -0.0776 9.0161</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-216.4345 -26.6708 -0.5078 -15.8831 18.1108 1.7134 20.2429 -8.8427 7.2789 -10.5108</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6426.4886 -1976.6773 -697.9995 -145.0807 -90.0500 -30.5453 -27.2886 -94.4790 -36.6828 -1224.3685 -1030.6872 -479.7752 -34.1750 -15.3730 -34.3782</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.181971"
                                 y3="-1.113957"
                                 z3="-0.617829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.938269"
                                 y3="1.41444"
                                 z3="0.682757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.003128"
                                 y3="-1.517187"
                                 z3="1.571388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.5849"
                                 y3="1.42424"
                                 z3="-1.601446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.406086"
                                 y3="0.992569"
                                 z3="0.212071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.813829"
                                 y3="-0.997855"
                                 z3="-0.733445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.028024"
                                 y3="-2.451493"
                                 z3="-0.335418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.171489"
                                 y3="1.365602"
                                 z3="0.143551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.524146"
                                 y3="0.130405"
                                 z3="-0.173921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.766827"
                                 y3="-0.17735"
                                 z3="-0.15821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.394438"
                                 y3="1.069836"
                                 z3="0.417185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.121524"
                                 y3="-0.482101"
                                 z3="-0.357736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.096638"
                                 y3="0.455888"
                                 z3="0.039589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.39107"
                                 y3="1.983447"
                                 z3="0.822847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.752319"
                                 y3="1.686891"
                                 z3="0.640531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.09766"
                                 y3="-1.694668"
                                 z3="0.332631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.908963"
                                 y3="1.385764"
                                 z3="-0.392346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.964937"
                                 y3="-3.269425"
                                 z3="0.453062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.076466"
                                 y3="-2.582176"
                                 z3="-1.80401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.320442"
                                 y3="1.54951"
                                 z3="-0.759442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.443459"
                                 y3="1.254698"
                                 z3="1.590244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.415729"
                                 y3="-1.43342"
                                 z3="-0.806625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.071402"
                                 y3="2.928291"
                                 z3="1.270727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.539455"
                                 y3="2.382821"
                                 z3="0.939022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.818353"
                                 y3="-4.344198"
                                 z3="0.233842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.782728"
                                 y3="-3.093066"
                                 z3="1.5236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.010283"
                                 y3="-2.999852"
                                 z3="0.211372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.623806"
                                 y3="-1.699904"
                                 z3="-2.276399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.538242"
                                 y3="-3.487737"
                                 z3="-2.145162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.132116"
                                 y3="-2.660152"
                                 z3="-2.120415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.898255"
                                 y3="2.447446"
                                 z3="-0.469546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.952771"
                                 y3="1.674348"
                                 z3="-1.788895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.990344"
                                 y3="0.670078"
                                 z3="-0.717741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.637225"
                                 y3="0.69411"
                                 z3="2.084061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.531472"
                                 y3="2.251995"
                                 z3="2.062549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.395758"
                                 y3="0.712862"
                                 z3="1.729761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C12H15N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.14489999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15N3O6/c1-13(2)11(16)20-9-6-5-8(15(18)19)7-10(9)21-12(17)14(3)4/h5-7H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,19,15,14,12,13,11,10,17,16,8,7,9,4,3,5,6,2,1/E:(1,2)(3,4)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:36OOO1O1O1O1NNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s1;s2s10;s10;s9s12;s11;s13s14;s1s3s7;s2s4s8;s7;s7;s8;s8;s12;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.942160 0.000000 2.372670 3.064035 0.000000 3.062378 2.373986 4.365471 0.000000 6.029310 6.375764 7.016028 7.235266 0.000000 4.998487 6.396205 6.278452 6.896645 2.281788 0.000000 2.297100 4.143632 2.357806 4.101280 8.211413 7.005887 0.000000 3.957920 2.297911 3.879560 2.359177 8.585956 8.373790 4.013370 0.000000 4.888050 5.676322 6.025896 6.405645 1.292336 1.292268 7.044375 7.800596 0.000000 1.410213 2.479592 2.814144 3.190399 4.798807 4.169215 3.607536 4.240530 3.769935 0.000000 2.484443 1.401924 3.158807 2.849255 5.016439 5.013014 4.339872 3.588619 4.276263 1.423104 0.000000 2.402703 3.747243 3.815281 4.349545 3.645227 2.766888 4.593229 5.628613 2.486272 1.402814 2.447823 0.000000 3.694035 4.196780 4.800783 5.054454 2.377252 2.379012 5.903868 6.334651 1.479630 2.422423 2.796675 1.410156 0.000000 3.760840 2.401919 4.306615 3.878958 4.180340 4.798488 5.718433 4.654043 3.774053 2.453813 1.411567 2.829535 2.419895 0.000000 4.247150 3.700873 5.023544 4.889471 2.776354 3.653149 6.397686 5.953295 2.495065 2.838232 2.447498 2.469609 1.412464 1.405057 0.000000 1.441903 3.132818 1.254972 3.702114 7.038074 6.047130 1.372826 3.701590 5.932301 2.453464 3.142608 3.508571 4.722595 4.467954 5.133428 0.000000 3.046630 1.448764 3.619933 1.252366 7.350502 7.141004 3.839526 1.371701 6.558089 3.107732 2.461871 4.442403 5.109529 3.567091 4.783834 3.266935 0.000000 3.679368 5.108692 2.858266 5.306223 9.396633 8.190058 1.472589 4.649939 8.248535 4.884735 5.487793 5.856505 7.126823 6.834047 7.568833 2.445626 4.847740 0.000000 2.674285 4.842772 3.698590 4.041540 8.534165 7.150689 1.475191 4.536191 7.320066 4.071383 4.937233 4.911735 6.276121 6.306275 6.893322 2.512164 4.214903 2.521124 0.000000 4.923520 3.679303 5.083499 2.864935 9.790779 9.482861 4.630659 1.472858 8.976827 5.405906 4.883096 6.766663 7.539730 5.942500 7.211293 4.701450 2.444749 5.150698 4.816366 0.000000 4.596021 2.669274 3.693090 3.697279 8.960051 8.868840 4.409930 1.476207 8.237660 4.778531 4.017424 6.146554 6.768714 4.949004 6.283026 3.972797 2.510482 4.689334 5.302003 2.525279 0.000000 2.624071 4.645199 4.165399 4.980261 3.983140 2.438434 4.583170 6.320947 2.700239 2.171873 3.442328 1.092276 2.179267 3.921746 3.455994 3.702710 5.179034 5.823169 4.742808 7.367231 6.877575 0.000000 4.634367 2.583840 4.914910 4.191359 4.863873 5.782481 6.413128 4.659897 4.672966 3.432147 2.154221 3.922425 3.424917 1.093395 2.182591 5.191974 3.745367 7.441256 7.051831 5.924069 4.825657 5.014692 0.000000 5.338563 4.588404 6.020383 5.799299 2.438354 3.981224 7.482754 6.834053 2.698450 3.930122 3.447807 3.449622 2.172127 2.188277 1.092244 6.204552 5.696659 8.630826 7.982104 8.084378 7.103368 4.344392 2.549285 0.000000 4.255620 6.074385 3.616084 6.177748 9.804231 8.389509 2.128616 5.721422 8.608173 5.510883 6.298206 6.298264 7.620084 7.622680 8.220208 3.160784 5.835372 1.106653 2.794272 6.162684 5.794671 6.078718 8.312305 9.282876 0.000000 3.907240 4.942334 2.377532 5.621989 9.244956 8.197064 2.106452 4.683524 8.164727 4.891750 5.352410 5.865855 7.025974 6.609284 7.366448 2.492665 4.949165 1.100161 3.439884 5.397254 4.398188 5.933661 7.153671 8.384335 1.797241 0.000000 4.347429 5.398653 3.618138 5.361099 10.227778 9.097562 2.128151 4.445826 9.098541 5.560925 6.000524 6.652970 7.904428 7.374401 8.239085 3.193992 4.900373 1.106269 2.824158 4.662121 4.508190 6.692059 7.879634 9.300602 1.796794 1.799311 0.000000 2.274439 4.350368 3.901805 3.196459 7.928510 6.657081 2.120303 4.201048 6.750389 3.538363 4.358917 4.380845 5.682766 5.679953 6.255344 2.661558 3.626612 3.422278 1.098389 4.486835 5.195357 4.306865 6.423895 7.325765 3.836736 4.209987 3.684310 0.000000 3.131620 5.691083 4.240537 4.942198 8.593799 6.967156 2.142163 5.608975 7.330027 4.496663 5.574257 5.061879 6.465866 6.879229 7.276385 3.090092 5.192380 2.972185 1.107298 5.919012 6.330386 4.652503 7.722949 8.352164 2.834055 3.894139 3.449967 1.794684 0.000000 3.654016 5.410456 4.412297 4.398348 9.575164 8.235592 2.109211 4.618851 8.378210 5.021584 5.726151 5.954131 7.291961 7.119341 7.819603 3.329956 4.566373 2.649895 1.104803 4.581006 5.402960 5.831766 7.771750 8.905144 2.911525 3.686235 2.514717 1.794828 1.796091 0.000000 5.911761 4.251634 5.920789 3.647803 10.428841 10.308459 5.679421 2.127909 9.707612 6.251371 5.540461 7.607368 8.254928 6.437483 7.768012 5.678478 3.173168 6.105042 5.919492 1.106434 2.789591 8.286683 6.236711 8.554718 7.137729 6.256625 5.561043 5.584554 7.023088 5.650856 0.000000 4.833733 3.906896 5.493432 2.388410 9.594629 9.225396 4.779101 2.107148 8.766415 5.325648 4.912276 6.602693 7.383913 5.955953 7.131655 4.899265 2.492143 5.517524 4.651747 1.100245 3.442976 7.154081 6.014647 8.004806 6.449904 5.921981 5.084537 4.128839 5.709990 4.423943 1.797860 0.000000 5.129641 4.351411 5.091379 3.598158 10.442907 9.945052 4.320384 2.129275 9.545288 5.846044 5.517585 7.213584 8.125189 6.694833 7.926389 4.674216 3.180094 4.581783 4.499759 1.106304 2.839266 7.699515 6.767444 8.856400 5.546712 4.904940 3.910519 4.402250 5.589451 4.063365 1.796974 1.797911 0.000000 4.074014 2.317106 2.796952 3.901723 8.263672 8.143666 4.014950 2.121773 7.530038 4.168307 3.480032 5.476453 6.092109 4.413639 5.667149 3.338267 2.672329 4.298507 5.115232 3.413273 1.099148 6.197967 4.405336 6.504939 5.370351 3.831187 4.363211 5.076606 6.048300 5.401260 3.835017 4.206105 3.658940 0.000000 5.452818 3.054509 4.565140 4.230743 9.213597 9.382067 5.489390 2.144256 8.625308 5.413766 4.417861 6.729742 7.158925 5.083345 6.467420 4.948960 3.067475 5.779056 6.358973 3.013236 1.106987 7.561987 4.719196 7.160827 6.882040 5.424091 5.589098 6.171156 7.390691 6.464198 2.884061 3.917243 3.515790 1.796426 0.000000 5.157950 3.680035 4.063021 4.416325 9.922588 9.685579 4.459178 2.107360 9.139362 5.568590 4.979585 6.946981 7.684966 5.993684 7.295900 4.315741 3.337706 4.419934 5.359471 2.627125 1.104502 7.578663 5.916812 8.147492 5.504529 4.138775 4.029683 5.436403 6.389480 5.272368 2.845741 3.674457 2.519054 1.793967 1.796292 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5077381 0.1884322 0.1569944</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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 63321 LenC2= 10673 LenP2D= 34034.</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= 240 RedAO= T EigKep= 3.92D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 231 231 231 231 232 MxSgAt= 36 MxSgA2= 36.</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">-1079.92019707899</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.08233841685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162141337856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.25421093097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171872514119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1078.92282467036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.331386260606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.32435540271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.401530732352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.44772217670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123366773989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.45056679699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002844620285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.46108377420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010516977208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.46178931152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000705537323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.46182698119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037669670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.46183256095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005579759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.46184452907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011968123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.46184383242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000696652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.46184496965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001137234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.46184491763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.46184512759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.46184520151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.46184520198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.46184520202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.46184520202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1080.46184520</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.076707563088e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.075876239597e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.144989009921e+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=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</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=  28920 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">-3.18428198e+00 -3.47238157e-01 1.49492632e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002041618 -0.000216133 -0.011280680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008451528 0.000950944 0.012018147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006802153 0.002947076 0.064721613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008485342 0.011282736 -0.066156081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067495248 0.064813221 0.025341692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014818815 -0.091744938 -0.030265213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015260069 -0.015354964 0.002109345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003698528 0.019988044 0.001304585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067856542 0.022403177 0.004264864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008091866 0.004300078 -0.001953092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008667192 0.002941867 0.003001170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005484459 -0.003140511 -0.002009324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008785473 0.002385136 0.001411610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000445883 0.000112555 0.000424779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014784938 0.007077883 0.002672477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025549558 -0.006198040 -0.056094871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019531114 -0.020413271 0.052825836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009740399 0.008932082 0.005070223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004561637 0.012964491 -0.005134617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028567 -0.011630774 -0.007399599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008637682 -0.011734681 0.003686506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000460683 0.002816139 0.000329544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001493630 0.000016678 0.000143666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000998419 -0.002626393 -0.001101762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003388771 -0.002090040 -0.002684749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001788756 0.001376110 -0.004398563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000164986 -0.001102234 -0.000505600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002304229 -0.006289497 0.003367946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002445873 -0.003687113 0.001063254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001504049 -0.001634024 0.001714906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000615657 0.002941662 0.003353078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002374671 -0.000462638 0.004379224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000763019 0.000644028 0.000577908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008188910 0.004814829 -0.002650609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001259693 0.004384072 0.000010491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002261927 0.000232440 -0.002158105</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.091744938</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020023961</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">-1080.49239820601</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49241523231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017026296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49241509593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000136376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49241528229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49241528800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49241533269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49241533473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49241533497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49241533495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1080.49241533</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.075715450389e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.034312019726e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.124983030891e+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=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</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=  28920 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="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">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 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 V V V V V V V V V V V V V 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="240">-18.825142 -18.823431 -18.796275 -18.796245 -18.759709 -18.758994 -14.207796 -14.058401 -14.057407 -10.059637 -10.059129 -10.001165 -9.997856 -9.976930 -9.944937 -9.944292 -9.940996 -9.940365 -9.940290 -9.939906 -9.937493 -1.105447 -1.034565 -1.021437 -0.953986 -0.949941 -0.948964 -0.883305 -0.881521 -0.819641 -0.744681 -0.718730 -0.683021 -0.675377 -0.669285 -0.662138 -0.635755 -0.594004 -0.572356 -0.556537 -0.508444 -0.497122 -0.493307 -0.484989 -0.474014 -0.465150 -0.449352 -0.444463 -0.440974 -0.440468 -0.430947 -0.425052 -0.414665 -0.407063 -0.394838 -0.387567 -0.383787 -0.376573 -0.376017 -0.374325 -0.371610 -0.370743 -0.363770 -0.357079 -0.354046 -0.339896 -0.331617 -0.299203 -0.278739 -0.265030 -0.254749 -0.252291 -0.249140 -0.242178 -0.234429 -0.231568 -0.226785 -0.221374 -0.134712 -0.065509 -0.048731 -0.024374 -0.017488 0.017309 0.052174 0.056257 0.063653 0.073225 0.077412 0.080504 0.089327 0.090745 0.096863 0.108166 0.122815 0.124905 0.126712 0.133171 0.139701 0.141443 0.145797 0.152208 0.154843 0.156380 0.164161 0.172414 0.175777 0.178077 0.194253 0.198642 0.199115 0.210218 0.210994 0.220632 0.228334 0.237870 0.244698 0.247026 0.260273 0.264648 0.269268 0.275704 0.282468 0.290951 0.300653 0.301503 0.305656 0.309845 0.319222 0.327163 0.333225 0.337149 0.346127 0.355813 0.364897 0.372026 0.380987 0.381851 0.384633 0.391334 0.394968 0.412089 0.422421 0.428122 0.444282 0.460457 0.465664 0.478856 0.485843 0.489032 0.508495 0.518979 0.537236 0.551128 0.557137 0.576890 0.598097 0.604025 0.609681 0.615757 0.619317 0.623761 0.648582 0.658786 0.668973 0.674280 0.685238 0.696894 0.710694 0.736569 0.750526 0.768770 0.787363 0.815724 0.824962 0.847912 0.853700 0.863533 0.869012 0.884296 0.888348 0.899254 0.911658 0.916987 0.925922 0.938578 0.940595 0.954679 0.981727 1.004550 1.016037 1.030561 1.040358 1.050316 1.052631 1.077600 1.081892 1.098950 1.107119 1.122009 1.128044 1.147033 1.156007 1.190034 1.214027 1.232323 1.274050 1.288081 1.306711 1.372000 1.407267 1.413786 1.466599 1.546386 1.696428 1.736145 1.748980 1.780819 1.822896 22.247877 22.345158 22.404477 22.504836 22.517562 22.526761 22.551808 22.555747 22.563191 22.601635 22.676613 22.746596 31.347285 31.461495 31.488666 41.451194 41.533919 41.546809 41.554470 41.559162 41.572390</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">29.114804 29.114924 29.116562 29.117103 29.117092 29.117130 22.046864 22.046991 22.046969 15.958825 15.959052 15.955850 15.955661 15.954485 15.957517 15.957483 15.952806 15.954396 15.957725 15.957700 15.954022 2.494879 2.386387 2.485785 2.683614 2.816235 2.756523 2.051556 2.051514 1.653559 1.923972 1.727664 1.656977 1.516750 1.647495 1.702018 1.959637 1.703856 1.761187 1.879537 1.926631 1.542544 1.852263 1.553418 1.718937 1.699658 1.347531 1.539502 1.338055 1.666814 2.047899 1.807914 1.565139 1.838790 1.753884 1.516635 1.449115 1.189780 1.228262 1.091900 1.654248 1.595500 1.636040 1.251019 1.352435 1.898545 1.763706 2.105058 2.086825 2.418413 2.220118 2.154654 2.155281 2.104345 2.584662 2.130426 1.945681 1.952997 2.482247 1.551589 2.012763 2.366657 2.388167 2.311532 2.314783 1.707209 2.005103 1.586188 2.215851 1.562958 1.371173 1.349913 1.758343 2.137604 1.170292 1.013684 1.433666 1.245234 1.393859 1.243312 2.120617 1.342561 1.389577 1.457047 1.738902 1.636684 1.696814 1.998396 1.726576 1.623407 1.646489 2.491360 2.238410 1.887694 1.779512 1.539593 1.542193 1.441965 1.866597 1.404123 1.345386 2.182228 1.404677 1.476483 1.834543 1.659075 1.819820 1.636392 1.824417 1.659975 1.769564 1.965041 2.138465 1.722404 2.290683 2.565697 2.189604 2.328510 1.895510 1.736374 1.984005 2.086054 1.772889 2.156458 2.344287 1.889057 1.936288 2.586493 2.052114 2.599956 1.819452 3.213151 2.651870 2.049681 2.311947 3.203339 2.776838 2.238453 2.356822 2.413768 2.149781 2.400812 2.407745 2.456786 2.516797 2.485210 2.595503 2.369593 2.308945 2.324932 2.615065 2.679248 2.534655 2.335461 2.795989 2.657545 2.698802 2.842535 2.766717 3.009660 2.815616 2.764392 2.829660 2.881621 2.910014 2.816538 2.787155 2.876580 2.800937 2.788215 2.899159 2.642669 2.667995 2.648034 2.664132 2.879752 2.751254 2.635107 2.717996 2.739832 2.680510 2.833294 2.693674 2.618718 2.692292 2.682126 3.072287 2.862379 3.270319 4.018199 3.769327 3.266328 3.965633 4.852675 5.154550 5.232998 5.366945 5.407662 5.513708 57.406007 57.397254 57.391949 57.402279 57.392018 57.398568 57.402789 57.395817 57.399577 57.393835 57.399758 57.384600 80.066712 80.072363 80.071485 105.851929 105.846501 105.839924 105.841644 105.841050 105.838137</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.075715450389D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5666.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-26T21:04:09.000+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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.332843 -0.311552 -0.226935 -0.194441 -0.186801 -0.186446 -0.146315 -0.133339 0.031417 0.370180 0.293586 -0.524252 0.396929 -0.321819 -0.375221 0.281915 0.225860 -0.619910 -0.615508 -0.612872 -0.615448 0.300326 0.267008 0.285268 0.232052 0.267403 0.232773 0.283050 0.232079 0.220303 0.232463 0.267537 0.233554 0.299185 0.233447 0.217366</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.75899 -14.20780 -14.05840 -14.05741 -10.05964 -10.05913 -10.00116 -9.99786 -9.97693 -9.94494 -9.94429 -9.94100 -9.94036 -9.94029 -9.93991 -9.93749 -1.10545 -1.03456 -1.02144 -0.95399 -0.94994 -0.94896 -0.88331 -0.88152 -0.81964 -0.74468 -0.71873 -0.68302 -0.67538 -0.66928 -0.66214 -0.63575 -0.59400 -0.57236 -0.55654 -0.50844 -0.49712 -0.49331 -0.48499 -0.47401 -0.46515 -0.44935 -0.44446 -0.44097 -0.44047 -0.43095 -0.42505 -0.41467 -0.40706 -0.39484 -0.38757 -0.38379 -0.37657 -0.37602 -0.37432 -0.37161 -0.37074 -0.36377 -0.35708 -0.35405 -0.33990 -0.33162 -0.29920 -0.27874 -0.26503 -0.25475 -0.25229 -0.24914 -0.24218 -0.23443 -0.23157 -0.22679 -0.22137</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.13471 -0.06551 -0.04873 -0.02437 -0.01749 0.01731 0.05217 0.05626 0.06365 0.07322 0.07741 0.08050 0.08933 0.09074 0.09686 0.10817 0.12281 0.12490 0.12671 0.13317 0.13970 0.14144 0.14580 0.15221 0.15484 0.15638 0.16416 0.17241 0.17578 0.17808 0.19425 0.19864 0.19911 0.21022 0.21099 0.22063 0.22833 0.23787 0.24470 0.24703 0.26027 0.26465 0.26927 0.27570 0.28247 0.29095 0.30065 0.30150 0.30566 0.30985 0.31922 0.32716 0.33323 0.33715 0.34613 0.35581 0.36490 0.37203 0.38099 0.38185 0.38463 0.39133 0.39497 0.41209 0.42242 0.42812 0.44428 0.46046 0.46566 0.47886 0.48584 0.48903 0.50850 0.51898 0.53724 0.55113 0.55714 0.57689 0.59810 0.60403 0.60968 0.61576 0.61932 0.62376 0.64858 0.65879 0.66897 0.67428 0.68524 0.69689 0.71069 0.73657 0.75053 0.76877 0.78736 0.81572 0.82496 0.84791 0.85370 0.86353 0.86901 0.88430 0.88835 0.89925 0.91166 0.91699 0.92592 0.93858 0.94059 0.95468 0.98173 1.00455 1.01604 1.03056 1.04036 1.05032 1.05263 1.07760 1.08189 1.09895 1.10712 1.12201 1.12804 1.14703 1.15601 1.19003 1.21403 1.23232 1.27405 1.28808 1.30671 1.37200 1.40727 1.41379 1.46660 1.54639 1.69643 1.73614 1.74898 1.78082 1.82290 22.24788 22.34516 22.40448 22.50484 22.51756 22.52676 22.55181 22.55575 22.56319 22.60163 22.67661 22.74660 31.34729 31.46150 31.48867 41.45119 41.53392 41.54681 41.55447 41.55916 41.57239</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="240">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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="240">-18.82514 -18.82343 -18.79628 -18.79625 -18.75971 -18.75899 -14.20780 -14.05840 -14.05741 -10.05964 -10.05913 -10.00116 -9.99786 -9.97693 -9.94494 -9.94429 -9.94100 -9.94036 -9.94029 -9.93991 -9.93749 -1.10545 -1.03456 -1.02144 -0.95399 -0.94994 -0.94896 -0.88331 -0.88152 -0.81964 -0.74468 -0.71873 -0.68302 -0.67538 -0.66928 -0.66214 -0.63575 -0.59400 -0.57236 -0.55654 -0.50844 -0.49712 -0.49331 -0.48499 -0.47401 -0.46515 -0.44935 -0.44446 -0.44097 -0.44047 -0.43095 -0.42505 -0.41467 -0.40706 -0.39484 -0.38757 -0.38379 -0.37657 -0.37602 -0.37432 -0.37161 -0.37074 -0.36377 -0.35708 -0.35405 -0.33990 -0.33162 -0.29920 -0.27874 -0.26503 -0.25475 -0.25229 -0.24914 -0.24218 -0.23443 -0.23157 -0.22679 -0.22137 -0.13471 -0.06551 -0.04873 -0.02437 -0.01749 0.01731 0.05217 0.05626 0.06365 0.07322 0.07741 0.08050 0.08933 0.09074 0.09686 0.10817 0.12281 0.12490 0.12671 0.13317 0.13970 0.14144 0.14580 0.15221 0.15484 0.15638 0.16416 0.17241 0.17578 0.17808 0.19425 0.19864 0.19911 0.21022 0.21099 0.22063 0.22833 0.23787 0.24470 0.24703 0.26027 0.26465 0.26927 0.27570 0.28247 0.29095 0.30065 0.30150 0.30566 0.30985 0.31922 0.32716 0.33323 0.33715 0.34613 0.35581 0.36490 0.37203 0.38099 0.38185 0.38463 0.39133 0.39497 0.41209 0.42242 0.42812 0.44428 0.46046 0.46566 0.47886 0.48584 0.48903 0.50850 0.51898 0.53724 0.55113 0.55714 0.57689 0.59810 0.60403 0.60968 0.61576 0.61932 0.62376 0.64858 0.65879 0.66897 0.67428 0.68524 0.69689 0.71069 0.73657 0.75053 0.76877 0.78736 0.81572 0.82496 0.84791 0.85370 0.86353 0.86901 0.88430 0.88835 0.89925 0.91166 0.91699 0.92592 0.93858 0.94059 0.95468 0.98173 1.00455 1.01604 1.03056 1.04036 1.05032 1.05263 1.07760 1.08189 1.09895 1.10712 1.12201 1.12804 1.14703 1.15601 1.19003 1.21403 1.23232 1.27405 1.28808 1.30671 1.37200 1.40727 1.41379 1.46660 1.54639 1.69643 1.73614 1.74898 1.78082 1.82290 22.24788 22.34516 22.40448 22.50484 22.51756 22.52676 22.55181 22.55575 22.56319 22.60163 22.67661 22.74660 31.34729 31.46150 31.48867 41.45119 41.53392 41.54681 41.55447 41.55916 41.57239</array>
                        <matrix cols="240"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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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">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <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">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  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="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="240">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">1.13230 0.85936 0.93958 0.91821 1.11030 1.15940 1.17343 0.30422 0.36239 0.37822 1.13230 0.85936 0.93997 0.91445 0.99312 1.28886 1.16212 0.20239 0.46857 0.36102 1.13251 0.85917 0.97229 0.85962 1.21004 1.14749 1.02678 0.42374 0.40643 0.22555 1.13252 0.85916 0.97385 0.85658 1.26160 1.08200 1.03921 0.41211 0.39987 0.23202 1.13276 0.85882 0.99127 0.92915 1.14586 1.08053 1.05947 0.33185 0.31600 0.36388 1.13276 0.85883 0.99131 0.92896 1.35137 0.92409 1.01071 0.44210 0.23069 0.33731 1.15913 0.83121 0.81764 0.67611 1.04817 1.08992 0.95352 0.22206 0.28094 0.06013 1.15913 0.83120 0.81835 0.67302 0.94240 1.18981 0.95831 0.06423 0.43041 0.06817 1.15966 0.83047 0.89485 0.64600 1.00095 0.94855 0.95894 0.16887 0.10732 0.26538 1.17438 0.81393 0.76808 0.30184 0.86690 0.83329 0.84887 -0.10887 -0.04625 0.16594 1.17442 0.81391 0.77457 0.30866 0.77971 0.91084 0.84372 -0.06696 -0.01705 0.17502 1.17433 0.81398 0.75209 0.59241 0.90610 0.92854 0.79722 0.16992 0.18118 0.21022 1.17438 0.81400 0.76730 0.36046 0.78310 0.92896 0.86798 -0.08826 -0.18152 0.13923 1.17435 0.81405 0.75191 0.56736 0.91176 0.90926 0.80565 -0.00658 0.16510 0.22609 1.17437 0.81407 0.75475 0.56682 0.94535 0.89352 0.77869 0.14277 0.11149 0.19412 1.17451 0.81429 0.79677 0.14259 0.80995 0.81399 0.84341 0.11742 0.12566 0.07332 1.17451 0.81427 0.79602 0.15054 0.83238 0.80192 0.83255 0.08870 0.15505 0.08292 1.17425 0.81438 0.73316 0.70186 0.87160 0.89282 0.92478 0.15120 0.16312 0.18453 1.17425 0.81441 0.73534 0.70175 0.96058 0.97716 0.75150 0.19060 0.23046 0.07044 1.17425 0.81438 0.73341 0.70173 0.83788 0.94771 0.90347 0.12119 0.20712 0.17152 1.17425 0.81441 0.73539 0.70384 0.96954 0.95885 0.76009 0.19581 0.22199 0.07254 0.50165 0.19271 0.50932 0.22837 0.50601 0.20427 0.51025 0.25479 0.50527 0.21979 0.51120 0.26318 0.50578 0.20300 0.51005 0.25252 0.51154 0.27263 0.51039 0.25518 0.50534 0.21906 0.51110 0.26123 0.50506 0.19879 0.51026 0.25209 0.51171 0.27293</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.337411 -0.322156 -0.263610 -0.248923 -0.209606 -0.208123 -0.138819 -0.135032 0.019005 0.381888 0.303157 -0.526010 0.434364 -0.318968 -0.375943 0.288072 0.271128 -0.611691 -0.606486 -0.612661 -0.606704 0.305636 0.262311 0.289715 0.234958 0.274940 0.225626 0.291220 0.237435 0.215830 0.234435 0.275595 0.227671 0.296152 0.237651 0.215354</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.74841273e+00 -2.31547786e-01 2.05279135e-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">-9.5275 -0.5885 0.5218</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.5599</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.6262 -108.1918 -127.1057</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.9701 2.5356 9.7369</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.6516 12.7828 -6.1312 6.9701 2.5356 9.7369</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-277.9321 -16.8228 -1.6298 -22.8086 8.2616 15.6353 10.3464 -0.6030 4.5226 -11.5372</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6874.5503 -1916.1958 -744.0849 -259.8579 54.9044 -114.2261 -60.9104 -16.1912 -78.7653 -1255.3691 -1093.8812 -460.4274 -50.1497 17.5088 -58.7587</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1080.4924153</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.312E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.693E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.9453226,9.5036979,-4.5583752,5.1820708,1.8851508,7.2391544</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H15N3O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.7484127 -0.2315478 0.2052791</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="-0.18197136"
                        y3="-1.1139574"
                        z3="-0.61782902">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000031961 -0.000018922 0.000006728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000059945 0.000011567 0.000060433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005197 -0.000007766 0.000011717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006814 0.000009220 0.000036282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000016741 -0.000015772 -0.000015543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001669 0.000010965 -0.000004036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010545 -0.000085075 -0.000028243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000037899 0.000026499 0.000028842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013850 -0.000011080 0.000028020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000112453 0.000004595 -0.000006064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000074702 0.000016552 0.000016299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000028945 0.000006942 0.000009221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005067 -0.000004769 -0.000008743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000022656 -0.000017266 -0.000005307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000026151 -0.000006184 0.000002107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000011378 0.000069069 -0.000006021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017465 -0.000038412 -0.000125891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008176 0.000047847 -0.000008470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015004 0.000043792 0.000025272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000047568 -0.000008010 0.000004297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000028114 -0.000012336 -0.000014522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002717 -0.000009662 -0.000002647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008289 0.000007540 0.000004038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002780 0.000006730 0.000003538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003330 -0.000012823 0.000002770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001225 -0.000008272 -0.000000295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000748 -0.000007464 -0.000004316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002010 -0.000012470 -0.000001391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009558 -0.000009971 -0.000004845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000013649 0.000001276 -0.000012591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000009426 0.000006786 0.000002212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007926 -0.000001644 -0.000001600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000007017 0.000007535 -0.000005278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004522 0.000003620 0.000006000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002318 0.000002169 0.000009109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006054 0.000005196 -0.000001083</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.93826936"
                        y3="1.41444039"
                        z3="0.68275652"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.00312782"
                        y3="-1.51718723"
                        z3="1.57138774"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.5849004"
                        y3="1.42424046"
                        z3="-1.60144648"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.40608617"
                        y3="0.99256883"
                        z3="0.2120707"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.81382946"
                        y3="-0.99785489"
                        z3="-0.73344527"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.02802407"
                        y3="-2.4514931"
                        z3="-0.33541788"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.17148884"
                        y3="1.36560224"
                        z3="0.14355101"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.52414627"
                        y3="0.13040539"
                        z3="-0.17392065"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.76682673"
                        y3="-0.17735039"
                        z3="-0.15820957"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.39443819"
                        y3="1.06983597"
                        z3="0.41718476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.12152396"
                        y3="-0.48210146"
                        z3="-0.35773564"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.09663788"
                        y3="0.45588826"
                        z3="0.03958908"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.39106987"
                        y3="1.98344688"
                        z3="0.82284737"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.75231942"
                        y3="1.68689101"
                        z3="0.64053084"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.09766008"
                        y3="-1.69466771"
                        z3="0.33263096"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.9089634"
                        y3="1.3857642"
                        z3="-0.39234647"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.96493747"
                        y3="-3.2694248"
                        z3="0.4530618"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.07646581"
                        y3="-2.58217648"
                        z3="-1.80401"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.32044156"
                        y3="1.54950979"
                        z3="-0.75944173"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.44345852"
                        y3="1.25469783"
                        z3="1.59024403"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.41572902"
                        y3="-1.43342039"
                        z3="-0.80662544"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.07140183"
                        y3="2.92829075"
                        z3="1.27072674"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.53945506"
                        y3="2.38282101"
                        z3="0.93902155"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.81835284"
                        y3="-4.34419778"
                        z3="0.23384152"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.78272832"
                        y3="-3.09306635"
                        z3="1.52359952"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.01028288"
                        y3="-2.99985226"
                        z3="0.21137206"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.62380558"
                        y3="-1.6999037"
                        z3="-2.27639854"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.53824201"
                        y3="-3.48773662"
                        z3="-2.14516188"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.13211618"
                        y3="-2.66015216"
                        z3="-2.12041455"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.89825537"
                        y3="2.44744579"
                        z3="-0.46954645"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.9527713"
                        y3="1.67434752"
                        z3="-1.78889509"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.99034408"
                        y3="0.67007822"
                        z3="-0.71774128"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.63722467"
                        y3="0.69411028"
                        z3="2.08406105"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.5314724"
                        y3="2.2519949"
                        z3="2.06254921"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.39575754"
                        y3="0.71286197"
                        z3="1.72976148"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.14489999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15N3O6/c1-13(2)11(16)20-9-6-5-8(15(18)19)7-10(9)21-12(17)14(3)4/h5-7H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,19,15,14,12,13,11,10,17,16,8,7,9,4,3,5,6,2,1/E:(1,2)(3,4)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:36OOO1O1O1O1NNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s1;s2s10;s10;s9s12;s11;s13s14;s1s3s7;s2s4s8;s7;s7;s8;s8;s12;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248833</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H15N3O6)]</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="-0.18197"
                        y3="-1.11396"
                        z3="-0.61783"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.93827"
                        y3="1.41444"
                        z3="0.68276"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.00313"
                        y3="-1.51719"
                        z3="1.57139"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.5849"
                        y3="1.42424"
                        z3="-1.60145"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.40609"
                        y3="0.99257"
                        z3="0.21207"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.81383"
                        y3="-0.99786"
                        z3="-0.73345"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.02802"
                        y3="-2.45149"
                        z3="-0.33542"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.17149"
                        y3="1.3656"
                        z3="0.14355"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.52415"
                        y3="0.13041"
                        z3="-0.17392"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.76683"
                        y3="-0.17735"
                        z3="-0.15821"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.39444"
                        y3="1.06984"
                        z3="0.41719"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.12152"
                        y3="-0.4821"
                        z3="-0.35774"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.09664"
                        y3="0.45589"
                        z3="0.03959"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.39107"
                        y3="1.98345"
                        z3="0.82285"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.75232"
                        y3="1.68689"
                        z3="0.64053"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.09766"
                        y3="-1.69467"
                        z3="0.33263"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.90896"
                        y3="1.38576"
                        z3="-0.39235"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.96494"
                        y3="-3.26943"
                        z3="0.45306"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.07647"
                        y3="-2.58218"
                        z3="-1.80401"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.32044"
                        y3="1.54951"
                        z3="-0.75944"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.44346"
                        y3="1.2547"
                        z3="1.59024"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.41573"
                        y3="-1.43342"
                        z3="-0.80663"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.0714"
                        y3="2.92829"
                        z3="1.27073"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.53946"
                        y3="2.38282"
                        z3="0.93902"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.81835"
                        y3="-4.3442"
                        z3="0.23384"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.78273"
                        y3="-3.09307"
                        z3="1.5236"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.01028"
                        y3="-2.99985"
                        z3="0.21137"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.62381"
                        y3="-1.6999"
                        z3="-2.2764"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.53824"
                        y3="-3.48774"
                        z3="-2.14516"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.13212"
                        y3="-2.66015"
                        z3="-2.12041"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.89826"
                        y3="2.44745"
                        z3="-0.46955"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.95277"
                        y3="1.67435"
                        z3="-1.7889"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.99034"
                        y3="0.67008"
                        z3="-0.71774"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.63723"
                        y3="0.69411"
                        z3="2.08406"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.53147"
                        y3="2.25199"
                        z3="2.06255"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.39576"
                        y3="0.71286"
                        z3="1.72976"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C12H15N3O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.14489999999984</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/C12H15N3O6/c1-13(2)11(16)20-9-6-5-8(15(18)19)7-10(9)21-12(17)14(3)4/h5-7H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,19,15,14,12,13,11,10,17,16,8,7,9,4,3,5,6,2,1/E:(1,2)(3,4)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:36OOO1O1O1O1NNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s1;s2s10;s10;s9s12;s11;s13s14;s1s3s7;s2s4s8;s7;s7;s8;s8;s12;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/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-7973.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=000248833-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">000248833</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="36">0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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">0.000156 0.000048 0.131353 0.028799</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.227698e-05</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">1753.1211465288</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="-0.181971"
                                 y3="-1.113957"
                                 z3="-0.617829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.938269"
                                 y3="1.41444"
                                 z3="0.682757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.003128"
                                 y3="-1.517187"
                                 z3="1.571388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.5849"
                                 y3="1.42424"
                                 z3="-1.601446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.406086"
                                 y3="0.992569"
                                 z3="0.212071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.813829"
                                 y3="-0.997855"
                                 z3="-0.733445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.028024"
                                 y3="-2.451493"
                                 z3="-0.335418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.171489"
                                 y3="1.365602"
                                 z3="0.143551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.524146"
                                 y3="0.130405"
                                 z3="-0.173921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.766827"
                                 y3="-0.17735"
                                 z3="-0.15821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.394438"
                                 y3="1.069836"
                                 z3="0.417185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.121524"
                                 y3="-0.482101"
                                 z3="-0.357736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.096638"
                                 y3="0.455888"
                                 z3="0.039589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.39107"
                                 y3="1.983447"
                                 z3="0.822847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.752319"
                                 y3="1.686891"
                                 z3="0.640531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.09766"
                                 y3="-1.694668"
                                 z3="0.332631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.908963"
                                 y3="1.385764"
                                 z3="-0.392346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.964937"
                                 y3="-3.269425"
                                 z3="0.453062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.076466"
                                 y3="-2.582176"
                                 z3="-1.80401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.320442"
                                 y3="1.54951"
                                 z3="-0.759442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.443459"
                                 y3="1.254698"
                                 z3="1.590244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.415729"
                                 y3="-1.43342"
                                 z3="-0.806625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.071402"
                                 y3="2.928291"
                                 z3="1.270727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.539455"
                                 y3="2.382821"
                                 z3="0.939022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.818353"
                                 y3="-4.344198"
                                 z3="0.233842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.782728"
                                 y3="-3.093066"
                                 z3="1.5236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.010283"
                                 y3="-2.999852"
                                 z3="0.211372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.623806"
                                 y3="-1.699904"
                                 z3="-2.276399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.538242"
                                 y3="-3.487737"
                                 z3="-2.145162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.132116"
                                 y3="-2.660152"
                                 z3="-2.120415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.898255"
                                 y3="2.447446"
                                 z3="-0.469546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.952771"
                                 y3="1.674348"
                                 z3="-1.788895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.990344"
                                 y3="0.670078"
                                 z3="-0.717741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.637225"
                                 y3="0.69411"
                                 z3="2.084061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.531472"
                                 y3="2.251995"
                                 z3="2.062549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.395758"
                                 y3="0.712862"
                                 z3="1.729761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C12H15N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.14489999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15N3O6/c1-13(2)11(16)20-9-6-5-8(15(18)19)7-10(9)21-12(17)14(3)4/h5-7H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,19,15,14,12,13,11,10,17,16,8,7,9,4,3,5,6,2,1/E:(1,2)(3,4)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:36OOO1O1O1O1NNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s1;s2s10;s10;s9s12;s11;s13s14;s1s3s7;s2s4s8;s7;s7;s8;s8;s12;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.942159 0.000000 2.372670 3.064035 0.000000 3.062378 2.373986 4.365470 0.000000 6.029309 6.375764 7.016028 7.235266 0.000000 4.998486 6.396204 6.278451 6.896644 2.281788 0.000000 2.297100 4.143632 2.357806 4.101279 8.211413 7.005886 0.000000 3.957920 2.297912 3.879559 2.359177 8.585956 8.373790 4.013370 0.000000 4.888050 5.676321 6.025896 6.405644 1.292337 1.292267 7.044374 7.800596 0.000000 1.410213 2.479591 2.814145 3.190398 4.798806 4.169214 3.607537 4.240530 3.769934 0.000000 2.484442 1.401923 3.158807 2.849255 5.016439 5.013014 4.339872 3.588619 4.276263 1.423104 0.000000 2.402703 3.747243 3.815281 4.349544 3.645227 2.766887 4.593229 5.628613 2.486271 1.402814 2.447823 0.000000 3.694034 4.196780 4.800783 5.054453 2.377252 2.379011 5.903868 6.334651 1.479630 2.422423 2.796676 1.410155 0.000000 3.760840 2.401919 4.306615 3.878957 4.180340 4.798488 5.718433 4.654043 3.774053 2.453813 1.411567 2.829535 2.419895 0.000000 4.247149 3.700872 5.023544 4.889470 2.776354 3.653149 6.397685 5.953295 2.495065 2.838232 2.447497 2.469608 1.412464 1.405056 0.000000 1.441904 3.132818 1.254972 3.702113 7.038074 6.047129 1.372826 3.701590 5.932300 2.453465 3.142609 3.508571 4.722595 4.467955 5.133428 0.000000 3.046629 1.448763 3.619933 1.252366 7.350501 7.141003 3.839526 1.371701 6.558089 3.107732 2.461871 4.442403 5.109528 3.567091 4.783833 3.266935 0.000000 3.679368 5.108692 2.858266 5.306222 9.396632 8.190057 1.472589 4.649939 8.248534 4.884736 5.487793 5.856505 7.126823 6.834047 7.568833 2.445626 4.847740 0.000000 2.674286 4.842772 3.698590 4.041539 8.534165 7.150689 1.475191 4.536190 7.320066 4.071383 4.937233 4.911735 6.276121 6.306274 6.893321 2.512164 4.214902 2.521124 0.000000 4.923520 3.679304 5.083500 2.864935 9.790780 9.482861 4.630659 1.472858 8.976827 5.405907 4.883097 6.766664 7.539730 5.942500 7.211293 4.701451 2.444750 5.150698 4.816366 0.000000 4.596022 2.669275 3.693090 3.697279 8.960051 8.868840 4.409930 1.476207 8.237660 4.778531 4.017424 6.146555 6.768715 4.949004 6.283026 3.972798 2.510482 4.689334 5.302003 2.525280 0.000000 2.624070 4.645198 4.165399 4.980260 3.983139 2.438433 4.583170 6.320946 2.700238 2.171873 3.442328 1.092275 2.179266 3.921745 3.455994 3.702709 5.179033 5.823169 4.742809 7.367231 6.877575 0.000000 4.634367 2.583840 4.914911 4.191359 4.863873 5.782481 6.413129 4.659898 4.672966 3.432147 2.154221 3.922425 3.424917 1.093396 2.182591 5.191975 3.745367 7.441256 7.051831 5.924070 4.825658 5.014691 0.000000 5.338563 4.588403 6.020383 5.799299 2.438354 3.981224 7.482754 6.834053 2.698451 3.930122 3.447807 3.449621 2.172127 2.188277 1.092245 6.204552 5.696659 8.630826 7.982104 8.084378 7.103368 4.344392 2.549284 0.000000 4.255621 6.074385 3.616084 6.177748 9.804231 8.389509 2.128617 5.721422 8.608173 5.510884 6.298206 6.298265 7.620084 7.622681 8.220208 3.160784 5.835372 1.106653 2.794272 6.162684 5.794672 6.078718 8.312305 9.282876 0.000000 3.907240 4.942333 2.377531 5.621989 9.244955 8.197063 2.106452 4.683523 8.164726 4.891751 5.352410 5.865855 7.025974 6.609284 7.366447 2.492665 4.949165 1.100161 3.439884 5.397255 4.398188 5.933661 7.153671 8.384335 1.797241 0.000000 4.347430 5.398652 3.618138 5.361099 10.227777 9.097561 2.128151 4.445825 9.098540 5.560925 6.000524 6.652970 7.904428 7.374401 8.239085 3.193992 4.900372 1.106269 2.824158 4.662121 4.508190 6.692059 7.879634 9.300601 1.796794 1.799312 0.000000 2.274440 4.350368 3.901806 3.196459 7.928510 6.657081 2.120303 4.201048 6.750390 3.538364 4.358918 4.380846 5.682766 5.679954 6.255344 2.661559 3.626612 3.422278 1.098388 4.486836 5.195357 4.306866 6.423896 7.325765 3.836736 4.209987 3.684310 0.000000 3.131621 5.691084 4.240537 4.942198 8.593799 6.967156 2.142163 5.608975 7.330027 4.496664 5.574257 5.061880 6.465866 6.879230 7.276385 3.090092 5.192380 2.972186 1.107299 5.919013 6.330387 4.652503 7.722950 8.352164 2.834055 3.894140 3.449967 1.794684 0.000000 3.654017 5.410456 4.412297 4.398348 9.575163 8.235591 2.109211 4.618851 8.378210 5.021584 5.726151 5.954131 7.291961 7.119341 7.819602 3.329956 4.566373 2.649896 1.104803 4.581006 5.402960 5.831766 7.771750 8.905144 2.911526 3.686235 2.514717 1.794828 1.796091 0.000000 5.911761 4.251634 5.920789 3.647803 10.428840 10.308459 5.679421 2.127909 9.707611 6.251371 5.540460 7.607368 8.254928 6.437483 7.768011 5.678479 3.173168 6.105042 5.919492 1.106434 2.789590 8.286682 6.236711 8.554717 7.137729 6.256625 5.561043 5.584554 7.023089 5.650856 0.000000 4.833733 3.906896 5.493432 2.388410 9.594628 9.225395 4.779101 2.107148 8.766414 5.325648 4.912275 6.602692 7.383913 5.955953 7.131655 4.899265 2.492144 5.517525 4.651746 1.100245 3.442976 7.154081 6.014647 8.004806 6.449904 5.921981 5.084537 4.128839 5.709991 4.423943 1.797860 0.000000 5.129641 4.351411 5.091378 3.598158 10.442907 9.945052 4.320384 2.129275 9.545287 5.846044 5.517585 7.213583 8.125189 6.694833 7.926389 4.674216 3.180094 4.581783 4.499758 1.106304 2.839265 7.699514 6.767444 8.856400 5.546712 4.904939 3.910519 4.402250 5.589451 4.063365 1.796975 1.797912 0.000000 4.074014 2.317106 2.796952 3.901723 8.263672 8.143666 4.014950 2.121773 7.530039 4.168308 3.480032 5.476453 6.092110 4.413639 5.667149 3.338267 2.672329 4.298507 5.115232 3.413274 1.099148 6.197967 4.405337 6.504939 5.370351 3.831186 4.363211 5.076606 6.048300 5.401260 3.835017 4.206105 3.658940 0.000000 5.452817 3.054509 4.565139 4.230742 9.213597 9.382066 5.489390 2.144256 8.625307 5.413766 4.417861 6.729742 7.158925 5.083345 6.467419 4.948960 3.067475 5.779056 6.358972 3.013236 1.106987 7.561987 4.719196 7.160827 6.882040 5.424091 5.589098 6.171156 7.390692 6.464198 2.884060 3.917243 3.515790 1.796426 0.000000 5.157950 3.680035 4.063021 4.416324 9.922589 9.685578 4.459178 2.107360 9.139363 5.568590 4.979585 6.946981 7.684967 5.993685 7.295900 4.315741 3.337706 4.419934 5.359471 2.627125 1.104502 7.578663 5.916813 8.147493 5.504529 4.138775 4.029683 5.436403 6.389480 5.272369 2.845740 3.674457 2.519053 1.793967 1.796293 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H15N3O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.180429"
                                 y3="1.160565"
                                 z3="0.422187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.673398"
                                 y3="-1.608468"
                                 z3="-0.441376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.027111"
                                 y3="1.118062"
                                 z3="-1.793865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.326968"
                                 y3="-1.310467"
                                 z3="1.821333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.594457"
                                 y3="-0.485912"
                                 z3="-0.118528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.801265"
                                 y3="1.56292"
                                 z3="0.49766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.149722"
                                 y3="2.243675"
                                 z3="-0.052605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.902897"
                                 y3="-1.6951"
                                 z3="0.108376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.628746"
                                 y3="0.335435"
                                 z3="0.132323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.859616"
                                 y3="0.26081"
                                 z3="0.110024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.616793"
                                 y3="-1.094235"
                                 z3="-0.250692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.1760"
                                 y3="0.727356"
                                 z3="0.241768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.242062"
                                 y3="-0.16099"
                                 z3="-0.009012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.701865"
                                 y3="-1.957866"
                                 z3="-0.513908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.025673"
                                 y3="-1.501515"
                                 z3="-0.397886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.144999"
                                 y3="1.484615"
                                 z3="-0.599421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.647334"
                                 y3="-1.501888"
                                 z3="0.625865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.159953"
                                 y3="2.824851"
                                 z3="-0.95271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.218191"
                                 y3="2.606312"
                                 z3="1.375679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.032068"
                                 y3="-1.842976"
                                 z3="1.042409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.177522"
                                 y3="-1.848933"
                                 z3="-1.333881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.371276"
                                 y3="1.763586"
                                 z3="0.526656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.480602"
                                 y3="-2.990111"
                                 z3="-0.798559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.879984"
                                 y3="-2.154875"
                                 z3="-0.588333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.122792"
                                 y3="3.930159"
                                 z3="-0.912789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.955765"
                                 y3="2.495528"
                                 z3="-1.982374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.174225"
                                 y3="2.4955"
                                 z3="-0.658411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.681786"
                                 y3="1.862276"
                                 z3="1.979944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.775017"
                                 y3="3.604378"
                                 z3="1.558899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.277879"
                                 y3="2.629261"
                                 z3="1.687325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.515646"
                                 y3="-2.829153"
                                 z3="0.908976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.658787"
                                 y3="-1.761244"
                                 z3="2.074166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.786444"
                                 y3="-1.053219"
                                 z3="0.866037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.429062"
                                 y3="-1.298793"
                                 z3="-1.921486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.162926"
                                 y3="-2.913576"
                                 z3="-1.63677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.178593"
                                 y3="-1.434616"
                                 z3="-1.548644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C12H15N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.14489999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15N3O6/c1-13(2)11(16)20-9-6-5-8(15(18)19)7-10(9)21-12(17)14(3)4/h5-7H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,19,15,14,12,13,11,10,17,16,8,7,9,4,3,5,6,2,1/E:(1,2)(3,4)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:36OOO1O1O1O1NNNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s1;s2s10;s10;s9s12;s11;s13s14;s1s3s7;s2s4s8;s7;s7;s8;s8;s12;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5077382 0.1884322 0.1569944</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= 12246 NPrTT= 63321 LenC2= 10673 LenP2D= 34034.</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= 240 RedAO= T EigKep= 3.92D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 231 231 231 232 232 MxSgAt= 36 MxSgA2= 36.</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">-1079.92190592809</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1079.97342361918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051517691091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1077.51138979035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.462033828833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.13864706640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.627257276054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.44195342505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.303306358649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.46381680300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021863377945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.48385810390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020041300900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.48886063400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005002530106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49198316755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003122533546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49220954202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226374470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49234419865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134656637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49239967678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055478121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49244119005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041513272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49244744715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006257106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49235975220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000087694953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49236016346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000411256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49236021306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49236035415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49236045155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49236046548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49236046583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49236046586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1080.49236046591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-1080.49236047</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">1.075715815395e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.034312947311e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.124983624921e+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=425390998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194698 IEndB=      194698 NGot=   939524096 MDV=   521131739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131739 LenY=   521073698</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=  28920 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523492 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=425207027.</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= 28920 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 6.17D+02 1.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 4.44D+02 5.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.56D+00 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.06D-03 2.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.85D-07 3.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.96D-11 5.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 4.49D-15 6.34D-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 530 with 111 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 185.96 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">270.325 -1.503 168.004 1.156 19.570 119.562</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">467.628 -7.511 356.079 5.386 78.315 241.317</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">PT3119.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-26T21:17:21.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.82513 -18.82344 -18.79627 -18.79624 -18.75970 -18.75897 -14.20779 -14.05838 -14.05740 -10.05963 -10.05912 -10.00117 -9.99785 -9.97693 -9.94493 -9.94429 -9.94099 -9.94036 -9.94029 -9.93991 -9.93749 -1.10544 -1.03456 -1.02143 -0.95398 -0.94994 -0.94896 -0.88330 -0.88152 -0.81963 -0.74468 -0.71873 -0.68302 -0.67538 -0.66929 -0.66213 -0.63575 -0.59400 -0.57235 -0.55653 -0.50844 -0.49712 -0.49330 -0.48499 -0.47401 -0.46514 -0.44935 -0.44446 -0.44097 -0.44046 -0.43094 -0.42505 -0.41466 -0.40706 -0.39483 -0.38757 -0.38379 -0.37657 -0.37602 -0.37433 -0.37161 -0.37074 -0.36377 -0.35708 -0.35405 -0.33989 -0.33161 -0.29920 -0.27873 -0.26503 -0.25474 -0.25229 -0.24913 -0.24217 -0.23443 -0.23156 -0.22678 -0.22137</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.13471 -0.06551 -0.04873 -0.02438 -0.01748 0.01733 0.05220 0.05628 0.06368 0.07323 0.07742 0.08051 0.08934 0.09076 0.09687 0.10818 0.12287 0.12484 0.12681 0.13315 0.13972 0.14157 0.14580 0.15228 0.15485 0.15638 0.16417 0.17243 0.17578 0.17809 0.19426 0.19866 0.19915 0.21023 0.21102 0.22065 0.22837 0.23788 0.24469 0.24706 0.26028 0.26463 0.26929 0.27571 0.28248 0.29096 0.30064 0.30152 0.30566 0.30988 0.31924 0.32715 0.33324 0.33715 0.34612 0.35581 0.36491 0.37204 0.38099 0.38186 0.38463 0.39134 0.39499 0.41208 0.42242 0.42813 0.44432 0.46046 0.46565 0.47889 0.48583 0.48903 0.50846 0.51901 0.53725 0.55115 0.55713 0.57690 0.59813 0.60403 0.60972 0.61575 0.61936 0.62377 0.64861 0.65879 0.66898 0.67429 0.68525 0.69691 0.71070 0.73655 0.75054 0.76879 0.78737 0.81574 0.82495 0.84794 0.85370 0.86354 0.86902 0.88429 0.88834 0.89926 0.91165 0.91697 0.92593 0.93858 0.94061 0.95468 0.98173 1.00458 1.01605 1.03056 1.04038 1.05034 1.05266 1.07760 1.08193 1.09895 1.10714 1.12204 1.12807 1.14705 1.15599 1.19003 1.21401 1.23234 1.27404 1.28806 1.30670 1.37202 1.40729 1.41383 1.46662 1.54639 1.69642 1.73616 1.74898 1.78082 1.82289 22.24788 22.34517 22.40449 22.50484 22.51756 22.52676 22.55181 22.55575 22.56319 22.60164 22.67662 22.74660 31.34729 31.46151 31.48868 41.45120 41.53392 41.54682 41.55448 41.55918 41.57239</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.337337 -0.322122 -0.263739 -0.248899 -0.209605 -0.208132 -0.138951 -0.135099 0.019006 0.381812 0.303047 -0.526112 0.434319 -0.318962 -0.375914 0.288348 0.271132 -0.611333 -0.606612 -0.612495 -0.606494 0.305690 0.262357 0.289730 0.234902 0.274785 0.225558 0.291285 0.237441 0.215822 0.234411 0.275524 0.227623 0.296076 0.237625 0.215315</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O O O N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.337337 -0.322122 -0.263739 -0.248899 -0.209605 -0.208132 -0.138951 -0.135099 0.019006 0.381812 0.303047 -0.220421 0.434319 -0.056605 -0.086184 0.288348 0.271132 0.123911 0.137935 0.125063 0.142522</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.75212948e+00 -1.79266722e-01 -1.97417563e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.70325300e+02 -1.50312460e+00 1.68004335e+02 1.15605942e+00 1.95700963e+01 1.19561544e+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">-7.7479 -4.2138 -0.0005 -0.0003 0.0006 6.7458 12.5121 27.5975 31.2797</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">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|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="102">12.3090 27.5933 31.2172 42.7706 51.0093 64.0620 80.4854 96.4944 100.9514 119.1575 131.7432 133.5968 136.6851 141.3663 178.5097 204.3356 220.9270 231.1909 238.0281 251.5360 298.2028 316.7291 341.2396 347.7424 389.9998 405.8693 454.0491 465.3491 475.9710 523.6857 542.4607 582.7002 592.7721 625.1035 648.9215 671.5866 680.7478 692.2661 714.6156 752.5640 764.4503 771.8656 807.0738 849.7149 908.6258 931.8135 964.2530 980.0389 981.0691 1062.1087 1063.3432 1065.9333 1088.9548 1097.2246 1098.8170 1114.1051 1121.1455 1144.6674 1145.4749 1169.5006 1214.0279 1235.1296 1245.3010 1248.6256 1256.6888 1358.2639 1364.8563 1369.4080 1400.0931 1423.7865 1424.4295 1425.9596 1441.4301 1445.9691 1467.9407 1469.4175 1475.7518 1477.5470 1479.5803 1484.8520 1486.1453 1496.5549 1500.8906 1588.8952 1611.7460 1681.5113 1698.2596 2972.5866 2974.1284 2979.1197 2981.1017 3049.5995 3051.5364 3060.2133 3064.3204 3123.3208 3123.6566 3129.9724 3137.2731 3171.7706 3192.1986 3195.1092</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">4.7167 4.4352 4.5793 5.1173 8.8529 3.3823 2.0841 1.8804 1.6562 2.1546 1.1444 4.5074 3.7987 1.1904 5.5520 4.4374 4.2526 3.4014 3.3835 5.4485 7.8277 5.2609 4.2583 4.8114 3.4887 3.4138 3.7895 4.3008 5.9784 6.1333 5.6151 6.4639 5.7755 7.0922 9.1704 10.1806 11.1149 6.4957 5.0114 10.6635 6.5785 5.4839 5.5108 1.6136 5.3158 1.5009 4.3217 3.6819 1.3565 1.4829 1.4615 1.9714 2.3391 1.2250 1.2254 1.7519 2.3392 1.3791 1.3794 2.1996 5.6745 4.6702 1.8459 4.0059 4.0858 4.0962 4.2946 4.3790 10.7336 1.6143 2.0303 1.1700 1.1805 1.1708 1.0502 1.0492 1.4670 1.6123 1.0565 1.0559 1.0516 1.1486 1.1778 8.7475 7.6820 8.9110 9.3917 1.0364 1.0361 1.0387 1.0382 1.1019 1.1020 1.0991 1.0991 1.0981 1.0979 1.0995 1.0983 1.0898 1.0930 1.0964</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0004 0.0020 0.0026 0.0055 0.0136 0.0082 0.0080 0.0103 0.0099 0.0180 0.0117 0.0474 0.0418 0.0140 0.1042 0.1092 0.1223 0.1071 0.1129 0.2031 0.4101 0.3109 0.2922 0.3428 0.3126 0.3313 0.4603 0.5487 0.7980 0.9910 0.9735 1.2931 1.1957 1.6328 2.2752 2.7054 3.0348 1.8341 1.5079 3.5583 2.2650 1.9250 2.1149 0.6864 2.5858 0.7678 2.3675 2.0836 0.7693 0.9856 0.9736 1.3197 1.6343 0.8689 0.8717 1.2812 1.7324 1.0646 1.0664 1.7725 4.9276 4.1977 1.6866 3.6797 3.8017 4.4525 4.7136 4.8382 12.3968 1.9280 2.4271 1.4017 1.4452 1.4423 1.3333 1.3347 1.8824 2.0739 1.3627 1.3716 1.3685 1.5157 1.5632 13.0115 11.7576 14.8449 15.9589 5.3956 5.3995 5.4316 5.4360 6.0380 6.0459 6.0645 6.0809 6.3112 6.3118 6.3463 6.3690 6.4598 6.5620 6.5948</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.4576 3.6847 2.6098 2.4954 0.4409 0.0783 1.0712 1.7723 0.8656 0.1318 0.2649 2.9456 6.6033 0.4240 0.5821 0.7077 4.7350 1.6273 6.5230 0.9707 3.3925 11.3366 26.4891 4.9913 0.4909 4.8146 1.1293 2.7471 9.0778 0.3980 0.9255 4.4157 7.1230 0.2866 9.8718 19.8091 27.9902 13.8354 20.0050 30.1500 12.2920 15.3321 50.5034 33.2865 13.6601 28.7847 107.8718 64.1575 0.2237 31.1878 24.6048 105.7857 244.6945 0.9943 1.2948 17.2250 936.8357 3.7477 3.3466 27.5346 221.5009 442.3746 13.9271 11.8682 105.4670 29.8247 107.0436 200.3293 13.1721 67.7435 31.1702 16.4902 12.0453 3.6245 12.6080 48.7113 87.5485 62.1391 5.9677 33.2337 15.2751 5.3634 41.4996 22.2740 27.8307 271.1609 455.0874 35.3756 35.5890 97.5006 95.4975 47.5011 28.8052 24.2502 25.0149 1.7022 2.8718 4.3281 3.8677 1.5117 4.5276 5.5818</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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