<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225226</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.07631"
                        y3="1.17133"
                        z3="-2.28947"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.34444"
                        y3="-2.36353"
                        z3="0.40563"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.1932"
                        y3="-2.21457"
                        z3="-1.07025"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.59621"
                        y3="-0.03711"
                        z3="-1.38348"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.88907"
                        y3="1.76628"
                        z3="-0.1816"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.56951"
                        y3="-1.10211"
                        z3="1.14914"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.67578"
                        y3="0.45703"
                        z3="1.68765"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.71273"
                        y3="-0.59393"
                        z3="-0.94879"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.19994"
                        y3="2.2173"
                        z3="0.56769"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.95529"
                        y3="2.38595"
                        z3="1.45135"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.77543"
                        y3="0.79786"
                        z3="0.65453"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.18318"
                        y3="1.54141"
                        z3="0.99958"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.88287"
                        y3="0.77317"
                        z3="-0.25785"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.72925"
                        y3="-0.01981"
                        z3="0.91112"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.0292"
                        y3="0.65608"
                        z3="-0.21445"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.8859"
                        y3="0.54088"
                        z3="-1.26953"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.5958"
                        y3="-0.76532"
                        z3="-0.13862"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.60227"
                        y3="-1.42062"
                        z3="0.20903"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.41034"
                        y3="-1.9203"
                        z3="2.37553"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.80056"
                        y3="-0.96451"
                        z3="-1.89652"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.87004"
                        y3="-0.88157"
                        z3="-0.91739"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.9629"
                        y3="2.46784"
                        z3="-0.48438"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.9665"
                        y3="2.95414"
                        z3="0.88499"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.65143"
                        y3="3.4545"
                        z3="1.48631"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.20352"
                        y3="2.11914"
                        z3="2.50796"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.00792"
                        y3="0.05922"
                        z3="0.34537"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.00943"
                        y3="0.55034"
                        z3="1.70925"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.80525"
                        y3="1.38466"
                        z3="0.10151"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.79942"
                        y3="0.91126"
                        z3="-1.26906"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.74784"
                        y3="2.47317"
                        z3="-0.88242"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.78897"
                        y3="-1.06103"
                        z3="0.91745"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.85653"
                        y3="-1.51095"
                        z3="-0.5088"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.16429"
                        y3="-2.73104"
                        z3="2.39271"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.54018"
                        y3="-1.29128"
                        z3="3.27433"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.40132"
                        y3="-2.36835"
                        z3="2.40716"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.79557"
                        y3="-0.27669"
                        z3="-2.76342"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.78306"
                        y3="-0.90331"
                        z3="-1.39732"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.65977"
                        y3="-1.99771"
                        z3="-2.25854"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.03866"
                        y3="-2.3510"
                        z3="-1.5743"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <formula concise="C13H18N4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.16349999999983</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/C13H18N4O4/c1-16-11-10(12(20)17(2)13(16)21)14-8(15-11)6-4-3-5-7-9(18)19/h14,18H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,15,10,17,12,21,13,14,16,18,5,7,6,8,3,4,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1,21.1/rA:39O1O1OO1NNN2NCCCC3C3C3CC3CC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s7s10;s5;s6s7s13;s11;s1s8s13;s15;s2s6s8;s6;s8;s3s4s17;s9;s9;s10;s10;s11;s11;s15;s15;s5;s17;s17;s19;s19;s19;s20;s20;s20;s3;/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-22865.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=000225226.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225226</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 14 14 14 14 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 2 2 2 2 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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="40">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 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 13 13 15 15 15 17 17 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">16 18 21 39 21 12 13 30 14 18 19 12 14 16 18 20 10 11 22 23 12 24 25 15 26 27 14 16 17 28 29 21 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.2141 1.216 1.3801 0.9937 1.2073 1.3943 1.407 1.0054 1.3907 1.4324 1.4828 1.3755 1.3929 1.4402 1.4269 1.4896 1.5357 1.5341 1.1072 1.1096 1.4878 1.1115 1.1177 1.532 1.1092 1.1084 1.4209 1.4434 1.532 1.1104 1.1091 1.4979 1.1136 1.1133 1.1073 1.1047 1.1045 1.1066 1.1038 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">21 12 12 13 14 14 18 12 16 16 18 10 10 10 11 11 22 9 9 9 12 12 24 9 9 9 15 15 26 5 5 7 5 5 14 6 6 7 11 11 11 17 17 28 1 1 8 15 15 15 21 21 31 2 2 6 6 6 6 33 33 34 8 8 8 36 36 37 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">3 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">39 13 30 30 18 19 19 14 18 20 20 11 22 23 22 23 23 12 24 25 24 25 25 15 26 27 26 27 27 7 10 10 14 16 16 7 13 13 17 28 29 28 29 29 8 13 13 21 31 32 31 32 32 6 8 8 33 34 35 34 35 35 36 37 38 37 38 38 4 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">112.8306 106.838 129.2578 123.8971 119.7581 120.4051 119.8345 105.1805 126.3514 118.2671 115.3813 111.9042 110.3898 108.8103 110.0887 109.8206 105.6267 112.5269 110.1965 109.7397 110.2484 108.7542 105.0983 111.1315 109.9264 109.8584 110.2768 110.2615 105.225 111.6921 123.5802 124.7264 105.8401 129.9698 124.1899 128.9002 120.6509 110.4489 111.1278 110.4776 110.3951 109.6459 109.7035 105.3308 120.4111 127.8951 111.6938 111.1546 110.945 111.0582 108.9588 109.8784 104.6352 120.4228 122.2214 117.3557 110.1059 110.2488 110.2171 108.9213 108.9407 108.3649 109.9065 110.3964 110.3885 108.8959 108.9229 108.2867 119.4702 109.3744 131.1537</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">39 39 13 13 30 30 12 12 30 30 18 18 19 19 14 14 19 19 14 14 14 18 18 18 14 14 12 12 18 18 20 20 16 16 20 20 16 16 16 18 18 18 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 24 24 25 25 9 9 9 26 26 26 27 27 27 5 5 16 16 5 5 14 14 11 11 11 28 28 28 29 29 29 15 15 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">21 21 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 19 19 12 12 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">4 17 7 10 7 10 14 16 14 16 7 13 7 13 2 8 2 8 33 34 35 33 34 35 5 10 6 13 1 13 1 13 2 6 2 6 36 37 38 36 37 38 12 24 25 12 24 25 12 24 25 15 26 27 15 26 27 15 26 27 5 7 5 7 5 7 17 28 29 17 28 29 17 28 29 6 7 6 7 1 8 1 8 21 31 32 21 31 32 21 31 32 3 4 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">0.1541 -179.4332 -0.1879 -179.7884 -179.2374 1.1621 0.2171 -179.9541 179.3304 -0.8408 179.9305 -0.1218 0.4776 -179.5746 -179.9393 0.1906 -0.4833 179.6466 179.9226 59.7173 -59.8683 0.4701 -119.7351 120.6792 0.0747 179.6698 -179.9798 0.0682 -179.9813 0.0785 -0.1504 179.9095 179.9554 -0.177 0.1202 179.9878 0.9194 -119.2207 121.0879 -179.2313 60.6287 -59.0628 -64.8734 171.6359 56.3669 58.1101 -65.3805 179.3504 173.5903 50.0996 -65.1694 -179.0341 58.6009 -56.735 57.8119 -64.5532 -179.8891 -58.0814 179.5535 64.2176 -69.3541 111.0975 54.1076 -125.4408 168.8445 -10.7039 -179.434 58.6244 -57.4761 -57.2721 -179.2137 64.6859 58.5009 -63.4407 -179.5412 179.8629 -0.1805 0.0215 179.9781 0.2679 -179.7975 -179.9312 0.0034 -176.363 -54.955 60.9752 -53.9387 67.4692 -176.6006 61.2776 -177.3145 -61.3842 -167.0751 13.4021 70.3624 -109.1604 -43.7352 136.742</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">219</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 67656 LenC2= 10817 LenP2D= 33956.</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= 246 RedAO= T EigKep= 1.17D-03 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 20 out of a maximum of 219</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="111">0.00037 0.00064 0.00108 0.00278 0.00318 0.00345 0.00357 0.00597 0.00992 0.01169 0.01267 0.01422 0.01447 0.01624 0.01670 0.01718 0.01966 0.02141 0.03470 0.03531 0.03556 0.03658 0.03924 0.04042 0.04447 0.04563 0.04727 0.04783 0.04791 0.04818 0.05222 0.05356 0.07319 0.07379 0.07382 0.07626 0.08257 0.08311 0.08441 0.09648 0.09708 0.12140 0.12188 0.12306 0.13086 0.13283 0.15089 0.15461 0.15792 0.16005 0.16010 0.16019 0.16070 0.16163 0.20203 0.21879 0.21968 0.22100 0.22368 0.22461 0.22908 0.24697 0.24858 0.24999 0.25002 0.25024 0.25104 0.25202 0.25677 0.26463 0.27975 0.28931 0.29132 0.29223 0.30162 0.31952 0.32178 0.32339 0.32430 0.32521 0.32601 0.32671 0.32697 0.32770 0.32813 0.32939 0.32956 0.33043 0.33126 0.33172 0.33195 0.33314 0.33625 0.33908 0.34464 0.35509 0.36006 0.37924 0.39179 0.40934 0.41649 0.45256 0.46044 0.46628 0.47631 0.48781 0.49191 0.49506 0.76820 0.96844 1.00552</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.97707862D-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">0.00237579 0.00000218 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000159 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="209">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 R37 R38 R39 R40 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="209">2.40018 2.38819 2.65519 1.88203 2.36258 2.62653 2.64314 1.92722 2.61983 2.67876 2.78845 2.57953 2.62954 2.72210 2.69586 2.79882 2.93771 2.91854 2.09756 2.09315 2.83660 2.09476 2.08562 2.91740 2.09610 2.09670 2.64845 2.71548 2.91046 2.09189 2.09212 2.86566 2.09364 2.09321 2.07788 2.08403 2.08427 2.07847 2.08301 2.08268 1.90539 1.88096 2.22703 2.17519 2.08824 2.10584 2.08910 1.82681 2.21696 2.05404 2.01219 1.97840 1.92098 1.88682 1.91127 1.91074 1.85115 1.98890 1.90702 1.91827 1.91535 1.86242 1.86778 1.96210 1.91121 1.90330 1.91519 1.91588 1.85293 1.93971 2.15877 2.18470 1.82981 2.28549 2.16788 2.21536 2.12035 1.94748 1.95550 1.92009 1.91948 1.90834 1.90788 1.84949 2.14100 2.20632 1.93586 1.97315 1.93994 1.94105 1.88044 1.88202 1.84103 2.13143 2.11468 2.03708 1.87738 1.92062 1.92197 1.92436 1.92342 1.89625 1.87195 1.92187 1.92107 1.92911 1.93106 1.88909 2.12646 1.93574 2.22099 -0.00086 -3.14143 0.00025 3.14158 3.14109 -0.00076 0.00214 3.13871 -3.13873 -0.00216 3.13945 -0.00153 0.00325 -3.13773 -3.13942 0.00266 -0.00317 3.13891 3.12782 1.03102 -1.05892 -0.00837 -2.10517 2.08807 -0.00254 3.13932 -3.13705 0.00398 -3.13993 0.00151 -0.00098 3.14046 3.13926 -0.00282 0.00026 3.14137 0.01110 -2.08889 2.11299 -3.13283 1.05036 -1.03094 -1.08367 3.05015 1.00555 1.06343 -1.08593 -3.13053 3.07800 0.92864 -1.11596 -3.12601 1.02353 -0.99707 1.00472 -1.12892 3.13366 -1.01796 3.13158 1.11098 -1.01438 2.12692 1.13044 -2.01145 -3.13486 0.00644 -3.13880 1.01767 -1.01312 -1.00741 -3.13412 1.11828 1.02260 -1.10411 -3.13490 3.13721 -0.00385 0.00021 -3.14085 0.00558 -3.13585 3.14130 -0.00013 -3.13247 -1.01514 1.03052 -0.99904 1.11829 -3.11925 1.01840 3.13573 -1.10180 -3.12812 0.01457 1.00446 -2.13603 -0.97496 2.16773</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="209">2.40005 2.38826 2.65521 1.88203 2.36253 2.62651 2.64317 1.92719 2.61977 2.67885 2.78846 2.57951 2.62959 2.72230 2.69559 2.79883 2.93765 2.91856 2.09757 2.09315 2.83661 2.09478 2.08563 2.91741 2.09609 2.09669 2.64851 2.71544 2.91050 2.09187 2.09213 2.86556 2.09368 2.09318 2.07788 2.08403 2.08427 2.07847 2.08292 2.08277 1.90534 1.88098 2.22696 2.17525 2.08820 2.10588 2.08910 1.82683 2.21696 2.05399 2.01224 1.97849 1.92104 1.88677 1.91131 1.91066 1.85106 1.98898 1.90699 1.91835 1.91527 1.86245 1.86770 1.96203 1.91125 1.90331 1.91518 1.91588 1.85296 1.93972 2.15878 2.18468 1.82980 2.28554 2.16783 2.21535 2.12039 1.94744 1.95548 1.92012 1.91945 1.90832 1.90789 1.84952 2.14091 2.20642 1.93585 1.97312 1.93979 1.94113 1.88037 1.88220 1.84103 2.13130 2.11476 2.03713 1.87735 1.92060 1.92197 1.92439 1.92343 1.89626 1.87196 1.92167 1.92125 1.92956 1.93067 1.88905 2.12642 1.93572 2.22104 -0.00072 -3.14108 0.00035 -3.14123 3.14119 -0.00039 0.00187 3.13883 -3.13900 -0.00203 3.13943 -0.00138 0.00307 -3.13774 -3.13956 0.00238 -0.00315 3.13880 3.12785 1.03103 -1.05890 -0.00851 -2.10533 2.08793 -0.00242 3.13916 -3.13720 0.00368 -3.14017 0.00111 -0.00081 3.14047 3.13956 -0.00238 0.00015 3.14140 0.00628 -2.09414 2.10780 -3.13728 1.04549 -1.03576 -1.08408 3.04982 1.00530 1.06320 -1.08608 -3.13061 3.07767 0.92838 -1.11614 -3.12616 1.02340 -0.99726 1.00439 -1.12923 3.13329 -1.01816 3.13141 1.11074 -1.01203 2.12958 1.13274 -2.00883 -3.13268 0.00893 -3.13933 1.01717 -1.01366 -1.00794 -3.13462 1.11774 1.02210 -1.10458 -3.13541 3.13744 -0.00349 0.00007 -3.14086 0.00519 -3.13608 3.14137 0.00011 -3.13204 -1.01494 1.03067 -0.99861 1.11849 -3.11908 1.01886 3.13596 -1.10161 -3.12622 0.01669 1.00662 -2.13366 -0.97285 2.17006</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">0.000087 0.000012 0.008655 0.002376</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">-1.478791e-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="40">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 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 13 13 15 15 15 17 17 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">16 18 21 39 21 12 13 30 14 18 19 12 14 16 18 20 10 11 22 23 12 24 25 15 26 27 14 16 17 28 29 21 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.2701 1.2638 1.4051 0.9959 1.2502 1.3899 1.3987 1.0198 1.3864 1.4175 1.4756 1.365 1.3915 1.4405 1.4266 1.4811 1.5546 1.5444 1.11 1.1076 1.5011 1.1085 1.1037 1.5438 1.1092 1.1095 1.4015 1.437 1.5401 1.107 1.1071 1.5164 1.1079 1.1077 1.0996 1.1028 1.1029 1.0999 1.1023 1.1021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">21 12 12 13 14 14 18 12 16 16 18 10 10 10 11 11 22 9 9 9 12 12 24 9 9 9 15 15 26 5 5 7 5 5 14 6 6 7 11 11 11 17 17 28 1 1 8 15 15 15 21 21 31 2 2 6 6 6 6 33 33 34 8 8 8 36 36 37 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">3 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">39 13 30 30 18 19 19 14 18 20 20 11 22 23 22 23 23 12 24 25 24 25 25 15 26 27 26 27 27 7 10 10 14 16 16 7 13 13 17 28 29 28 29 29 8 13 13 21 31 32 31 32 32 6 8 8 33 34 35 34 35 35 36 37 38 37 38 38 4 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">109.171 107.7713 127.5992 124.6295 119.6473 120.6555 119.6965 104.6685 127.0223 117.6878 115.2897 113.354 110.0639 108.1069 109.5075 109.4772 106.0632 113.9556 109.2643 109.9089 109.7415 106.7086 107.016 112.42 109.5042 109.0508 109.7321 109.772 106.1653 111.1374 123.6885 125.1741 104.8401 130.9488 124.2104 126.9308 121.4871 111.5821 112.042 110.0132 109.9779 109.3401 109.3134 105.9682 122.6704 126.413 110.9167 113.053 111.1504 111.214 107.7413 107.832 105.483 122.1219 121.162 116.7161 107.5658 110.0432 110.121 110.2577 110.2039 108.6473 107.2548 110.1153 110.0693 110.5299 110.6418 108.2367 121.837 110.9099 127.2531</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">39 39 13 13 30 30 12 12 30 30 18 18 19 19 14 14 19 19 14 14 14 18 18 18 14 14 12 12 18 18 20 20 16 16 20 20 16 16 16 18 18 18 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 24 24 25 25 9 9 9 26 26 26 27 27 27 5 5 16 16 5 5 14 14 11 11 11 28 28 28 29 29 29 15 15 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">21 21 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 19 19 12 12 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">4 17 7 10 7 10 14 16 14 16 7 13 7 13 2 8 2 8 33 34 35 33 34 35 5 10 6 13 1 13 1 13 2 6 2 6 36 37 38 36 37 38 12 24 25 12 24 25 12 24 25 15 26 27 15 26 27 15 26 27 5 7 5 7 5 7 17 28 29 17 28 29 17 28 29 6 7 6 7 1 8 1 8 21 31 32 21 31 32 21 31 32 3 4 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-0.0494 -179.9904 0.0141 -180.0006 179.9711 -0.0436 0.1228 179.8348 -179.8359 -0.1239 179.877 -0.0877 0.1861 -179.7787 -179.8753 0.1524 -0.1814 179.8463 179.211 59.0733 -60.6714 -0.4798 -120.6175 119.6378 -0.1453 179.8696 -179.7395 0.2282 -179.9047 0.0866 -0.0564 179.9349 179.8661 -0.1613 0.0146 179.9872 0.6357 -119.6847 121.0652 -179.4982 60.1813 -59.0688 -62.0899 174.7609 57.6137 60.9302 -62.219 -179.3662 176.3565 53.2073 -63.9399 -179.1073 58.6437 -57.128 57.5664 -64.6826 179.5457 -58.3246 179.4264 63.6547 -58.1197 121.8635 64.7694 -115.2474 -179.6143 0.3689 -179.8401 58.3083 -58.0473 -57.7202 -179.5718 64.0726 58.5908 -63.2608 -179.6164 179.7489 -0.2207 0.012 -179.9577 0.3199 -179.671 179.9833 -0.0077 -179.4771 -58.163 59.0443 -57.2409 64.0732 -178.7196 58.3503 179.6644 -63.1284 -179.2278 0.8351 57.5514 -122.3857 -55.8609</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.076311"
                                 y3="1.171327"
                                 z3="-2.289468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.344444"
                                 y3="-2.363531"
                                 z3="0.405628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.193197"
                                 y3="-2.214572"
                                 z3="-1.070255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.596214"
                                 y3="-0.037106"
                                 z3="-1.383484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.889065"
                                 y3="1.766277"
                                 z3="-0.181597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.569507"
                                 y3="-1.102105"
                                 z3="1.149142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.675775"
                                 y3="0.45703"
                                 z3="1.68765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.712725"
                                 y3="-0.593933"
                                 z3="-0.948794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.199942"
                                 y3="2.217301"
                                 z3="0.567685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.955285"
                                 y3="2.385946"
                                 z3="1.451354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.775425"
                                 y3="0.797864"
                                 z3="0.654527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.183178"
                                 y3="1.541406"
                                 z3="0.99958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.88287"
                                 y3="0.773168"
                                 z3="-0.257854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.729248"
                                 y3="-0.019807"
                                 z3="0.911123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.029199"
                                 y3="0.656075"
                                 z3="-0.21445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.885903"
                                 y3="0.540881"
                                 z3="-1.269525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.595804"
                                 y3="-0.765319"
                                 z3="-0.138617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.602271"
                                 y3="-1.42062"
                                 z3="0.20903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.410343"
                                 y3="-1.920302"
                                 z3="2.375534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.800555"
                                 y3="-0.964513"
                                 z3="-1.896524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.870044"
                                 y3="-0.881571"
                                 z3="-0.917385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.962904"
                                 y3="2.467838"
                                 z3="-0.484379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.966499"
                                 y3="2.954136"
                                 z3="0.884986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.651426"
                                 y3="3.4545"
                                 z3="1.486313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.203515"
                                 y3="2.119144"
                                 z3="2.507958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.007917"
                                 y3="0.05922"
                                 z3="0.345369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.009426"
                                 y3="0.550338"
                                 z3="1.709249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.805251"
                                 y3="1.38466"
                                 z3="0.101507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.799423"
                                 y3="0.911262"
                                 z3="-1.269055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.747842"
                                 y3="2.473172"
                                 z3="-0.882419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.788968"
                                 y3="-1.061034"
                                 z3="0.917451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.856525"
                                 y3="-1.510948"
                                 z3="-0.508803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.164286"
                                 y3="-2.731038"
                                 z3="2.392712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.540184"
                                 y3="-1.291275"
                                 z3="3.27433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.401321"
                                 y3="-2.36835"
                                 z3="2.40716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.795569"
                                 y3="-0.276692"
                                 z3="-2.763424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.783061"
                                 y3="-0.903313"
                                 z3="-1.397316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.659767"
                                 y3="-1.997712"
                                 z3="-2.258535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.038662"
                                 y3="-2.351004"
                                 z3="-1.574304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.16349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N4O4/c1-16-11-10(12(20)17(2)13(16)21)14-8(15-11)6-4-3-5-7-9(18)19/h14,18H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,15,10,17,12,21,13,14,16,18,5,7,6,8,3,4,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1,21.1/rA:39O1O1OO1NNN2NCCCC3C3C3CC3CC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s7s10;s5;s6s7s13;s11;s1s8s13;s15;s2s6s8;s6;s8;s3s4s17;s9;s9;s10;s10;s11;s11;s15;s15;s5;s17;s17;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.622437 0.000000 9.943569 10.641536 0.000000 9.789732 11.327452 2.236491 0.000000 3.095340 5.416622 8.172840 7.792697 0.000000 4.153238 2.300958 9.107595 9.568639 3.580833 0.000000 4.700028 4.801903 7.869325 7.909353 2.292096 2.511397 0.000000 2.306203 2.316248 10.038352 10.333114 3.759287 2.442646 4.156733 0.000000 6.090667 7.989948 6.186310 5.311932 3.210422 5.839879 3.552833 6.720296 0.000000 5.632301 7.192927 7.413434 6.762216 2.540107 4.968097 2.537107 6.035786 1.535735 0.000000 6.561204 7.794158 4.871428 4.410113 3.881419 5.694104 3.618604 6.826700 1.534120 2.543589 0.000000 4.396022 5.737373 7.684383 7.357367 1.394282 3.564419 1.375487 4.562185 2.514484 1.487765 3.070057 0.000000 2.389621 4.042083 8.649245 8.591767 1.407028 2.442899 2.311278 2.386364 4.408672 3.684775 4.746869 2.249507 0.000000 3.671125 3.547931 8.456240 8.635904 2.256112 1.390704 1.392901 2.779045 4.534439 3.645026 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4795362 0.1128086 0.1091048</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  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="246">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3421 1.3368 1.5165</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0939</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.1899 -120.3568 -125.7726</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.7614 1.7953 6.2026</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.7501 8.0830 2.6672 -9.7614 1.7953 6.2026</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.8721 41.5439 12.6684 37.3896 -56.7570 7.5528 -1.7052 -29.8455 1.8804 10.8601</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10041.7808 -1630.0683 -1317.6793 -1069.1774 282.3473 -286.8311 -24.0772 46.9168 -11.1267 -1977.6838 -1786.8156 -449.0927 286.7376 -10.9318 -41.8189</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.771844"
                                 y3="0.975546"
                                 z3="-2.457501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.55497"
                                 y3="-2.278899"
                                 z3="0.466269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.382946"
                                 y3="-2.142604"
                                 z3="-1.202673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.487083"
                                 y3="0.11144"
                                 z3="-1.749464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.785416"
                                 y3="1.600846"
                                 z3="-0.150675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.743673"
                                 y3="-1.006625"
                                 z3="1.248688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.834703"
                                 y3="0.477149"
                                 z3="1.823743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.652246"
                                 y3="-0.658929"
                                 z3="-0.96862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.21016"
                                 y3="2.188669"
                                 z3="0.703655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.940774"
                                 y3="2.286264"
                                 z3="1.595739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.798831"
                                 y3="0.762711"
                                 z3="0.630418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.212346"
                                 y3="1.458503"
                                 z3="1.107558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.825044"
                                 y3="0.670879"
                                 z3="-0.253955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.829889"
                                 y3="-0.000224"
                                 z3="0.976409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.070333"
                                 y3="0.694732"
                                 z3="-0.242535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.738408"
                                 y3="0.394832"
                                 z3="-1.328407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.647663"
                                 y3="-0.731385"
                                 z3="-0.312756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.699416"
                                 y3="-1.370354"
                                 z3="0.267018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.735392"
                                 y3="-1.697853"
                                 z3="2.552329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.664199"
                                 y3="-1.064389"
                                 z3="-1.971178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.905443"
                                 y3="-0.822025"
                                 z3="-1.154998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.983856"
                                 y3="2.549341"
                                 z3="-0.32141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.97161"
                                 y3="2.882081"
                                 z3="1.111402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.631747"
                                 y3="3.347698"
                                 z3="1.677207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.171561"
                                 y3="1.93776"
                                 z3="2.617185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.03325"
                                 y3="0.066024"
                                 z3="0.231854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.029753"
                                 y3="0.413031"
                                 z3="1.65777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.840565"
                                 y3="1.382846"
                                 z3="0.155767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.84533"
                                 y3="1.049516"
                                 z3="-1.266829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.518456"
                                 y3="2.255659"
                                 z3="-0.885538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.889878"
                                 y3="-1.114817"
                                 z3="0.698068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.90827"
                                 y3="-1.44305"
                                 z3="-0.729632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.549367"
                                 y3="-2.43702"
                                 z3="2.54119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.891058"
                                 y3="-0.970683"
                                 z3="3.366706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.766329"
                                 y3="-2.200711"
                                 z3="2.709005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.503778"
                                 y3="-0.444779"
                                 z3="-2.865652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.678964"
                                 y3="-0.908607"
                                 z3="-1.569926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.549438"
                                 y3="-2.133412"
                                 z3="-2.213379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.207286"
                                 y3="-2.172362"
                                 z3="-1.760751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.16349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N4O4/c1-16-11-10(12(20)17(2)13(16)21)14-8(15-11)6-4-3-5-7-9(18)19/h14,18H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,15,10,17,12,21,13,14,16,18,5,7,6,8,3,4,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1,21.1/rA:39O1O1OO1NNN2NCCCC3C3C3CC3CC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s7s10;s5;s6s7s13;s11;s1s8s13;s15;s2s6s8;s6;s8;s3s4s17;s9;s9;s10;s10;s11;s11;s15;s15;s5;s17;s17;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.724339 0.000000 9.752314 11.065349 0.000000 9.326078 11.513042 2.321754 0.000000 3.107788 5.444500 8.155092 7.593662 0.000000 4.203051 2.347693 9.518130 9.769639 3.548505 0.000000 4.725460 4.824824 8.253287 8.155372 2.272323 2.485244 0.000000 2.379786 2.344807 10.146978 10.198489 3.740900 2.421333 4.126320 0.000000 6.023698 8.110641 6.309212 5.350210 3.169998 5.920086 3.668118 6.728530 0.000000 5.650688 7.233231 7.554020 6.832407 2.549410 4.953656 2.545035 6.028759 1.554567 0.000000 6.372830 7.959694 4.964570 4.437477 3.762898 5.850825 3.835119 6.796645 1.544427 2.589485 0.000000 4.415193 5.765225 7.861489 7.406720 1.389900 3.536155 1.365030 4.541690 2.562189 1.501064 3.127135 0.000000 2.417617 4.083186 8.728508 8.464099 1.398690 2.432248 2.309791 2.370190 4.416285 3.698728 4.708584 2.252746 0.000000 3.692038 3.588687 8.762924 8.752992 2.219158 1.386355 1.391493 2.745545 4.603003 3.645294 4.703915 2.182093 1.401498 0.000000 7.197245 9.150997 3.784246 2.907188 4.940423 7.179766 5.326934 7.873870 2.566586 3.963126 1.543822 4.554935 5.895437 6.064767 0.000000 1.270118 3.697242 9.468552 9.239441 2.579864 2.933518 3.683330 1.440472 5.642291 5.066017 5.885010 3.666921 1.436970 2.508715 6.901305 0.000000 7.909655 9.364302 2.407218 2.481522 5.914721 7.559479 6.006789 8.326098 3.937160 5.146803 2.557358 5.516574 6.623122 6.644939 1.540147 7.540156 0.000000 3.713037 1.263776 10.218140 10.489360 4.182570 1.417540 3.747431 1.426587 6.912336 6.055388 6.849032 4.568216 2.819807 2.423969 8.055634 2.566087 8.391553 0.000000 5.678626 2.828450 9.871268 10.336006 4.689356 1.475583 2.978941 3.783790 6.556000 5.504767 6.354191 4.291353 3.783498 2.487048 7.736513 4.409020 7.978238 2.501849 0.000000 2.824685 2.725457 11.126210 11.215294 5.046054 3.749573 5.607388 1.481070 8.061881 7.440800 8.111930 5.971817 3.744437 4.225403 9.076055 2.500230 9.464250 2.456409 4.958195 0.000000 8.956734 10.685094 1.405066 1.250221 7.186554 8.978808 7.482667 9.560898 5.116051 6.471163 3.917925 6.909942 7.924712 8.065581 2.549660 8.730805 1.516442 9.725025 9.443271 10.603877 0.000000 5.445769 8.166309 6.491761 5.316178 2.932177 6.120428 4.103649 6.517479 1.109980 2.198338 2.182249 2.838165 4.247457 4.767522 2.792702 5.287318 4.226004 6.928913 6.969099 7.744508 5.238303 0.000000 7.025611 9.148843 6.499201 5.312208 4.165290 6.914140 4.558415 7.793633 1.107648 2.171146 2.180121 3.487716 5.455411 5.601811 2.797290 6.689049 4.230191 7.956053 7.458012 9.131402 5.240643 1.771814 0.000000 5.857248 7.747710 8.456560 7.516675 2.898447 5.526048 3.226763 6.434754 2.186902 1.108501 3.531880 2.146170 4.114677 4.214184 4.748422 5.395468 6.060235 6.558019 6.128707 7.798991 7.295192 2.541661 2.451916 0.000000 6.498365 7.429658 7.641938 7.117432 3.406511 5.086378 2.605385 6.547512 2.191630 1.103661 2.824180 2.103297 4.339133 3.931492 4.257464 5.765083 5.271828 6.339820 5.337244 8.007626 6.652474 3.109533 2.529684 1.778449 0.000000 5.581110 6.997018 5.084856 4.874866 3.232164 5.000352 3.305795 5.855900 2.181631 2.825447 1.109207 2.783622 3.935517 3.934792 2.184040 5.031028 2.787045 5.909981 5.588901 7.140518 4.207834 2.544682 3.095852 3.850017 3.152095 0.000000 7.135153 8.135982 5.094831 4.863469 4.385988 5.959465 3.868550 7.259211 2.175996 2.806543 1.109528 3.450645 5.224005 4.924546 2.184793 6.495326 2.794690 7.099040 6.204270 8.634172 4.207923 3.094330 2.529448 3.789865 2.588079 1.773885 0.000000 8.058774 10.088651 4.080821 2.820887 5.638536 8.026500 5.984237 8.806868 2.805095 4.254180 2.185987 5.142328 6.716034 6.861580 1.106978 7.785869 2.174097 8.973503 8.522285 10.042578 2.777323 3.122370 2.579522 4.887695 4.452875 3.101746 2.544719 0.000000 6.723851 9.200382 4.078387 2.844605 4.795162 7.346462 5.637548 7.695542 2.802545 4.261489 2.185627 4.719080 5.772558 6.192106 1.107103 6.616495 2.173845 8.070419 8.089494 8.796407 2.785540 2.570677 3.126926 4.927079 4.798290 2.548910 3.102186 1.767874 0.000000 3.031092 6.219570 8.189911 7.377101 1.019839 4.488765 3.256273 4.280464 3.158380 2.878719 3.940991 2.168316 2.148860 3.205575 4.889472 2.930358 5.994940 4.959321 5.688937 5.421118 7.128199 2.581870 4.069488 3.013831 3.902087 3.543200 4.738510 5.528582 4.543434 0.000000 8.545714 9.519137 2.626483 3.169414 6.348555 7.654148 6.047505 8.715135 4.253697 5.288534 2.811079 5.729079 7.013219 6.817261 2.197921 8.035943 1.107905 8.603899 7.869114 9.920071 2.133296 4.786477 4.452616 6.245353 5.179490 3.126030 2.591411 2.556335 3.104229 6.566429 0.000000 7.311570 8.588088 2.614798 3.179115 5.624160 6.953600 5.718625 7.604825 4.257613 5.302939 2.818860 5.364117 6.129098 6.157823 2.198554 6.922041 1.107680 7.673036 7.414475 8.670181 2.134317 4.450752 4.793067 6.283290 5.488227 2.591806 3.149050 3.104641 2.550573 5.770672 1.763411 0.000000 6.102218 2.311177 10.618570 11.208688 5.584794 2.089434 4.046791 3.935856 7.612206 6.585185 7.361314 5.325985 4.521632 3.367956 8.695794 4.863212 8.845649 2.516377 1.099567 4.846487 10.279273 7.979652 8.535823 7.189655 6.436742 6.539409 7.224129 9.522215 9.018786 6.553635 8.738774 8.203816 0.000000 6.141938 3.590623 10.404795 10.737584 4.839262 2.123443 2.950516 4.412669 6.564736 5.331694 6.547270 4.263823 4.115858 2.789514 8.016308 4.892036 8.392140 3.228195 1.102823 5.625462 9.891730 7.053903 7.368925 5.823484 5.052296 5.928816 6.315942 8.696391 8.421981 5.841241 8.227111 7.951979 1.806929 0.000000 6.147557 3.579455 9.039651 9.661408 4.857139 2.124516 2.970278 4.411202 6.253043 5.357305 5.826068 4.285948 4.126573 2.801441 7.152748 4.897191 7.240805 3.223293 1.102949 5.620765 8.699849 6.768331 7.129879 6.131901 5.076079 5.070617 5.562297 7.938007 7.606704 5.859792 7.037622 6.678274 1.806441 1.791802 0.000000 2.276731 3.803724 11.143109 11.061387 5.038045 4.510148 6.025155 2.090382 8.046860 7.550216 8.185880 6.150225 3.904007 4.701994 9.038508 2.486886 9.505173 3.364121 5.835401 1.099879 10.555593 7.584677 9.097603 7.835436 8.243025 7.251772 8.829002 9.989291 8.631151 5.205383 10.069252 8.736228 5.840708 6.459081 6.453970 0.000000 3.576195 2.699472 12.130429 12.210055 5.679652 4.070642 6.074881 2.128730 8.774997 8.003098 8.916716 6.531160 4.367981 4.703654 9.969025 3.225548 10.404380 2.739742 5.126452 1.102280 11.592159 8.499118 9.817905 8.275571 8.518415 7.979634 9.381178 10.903635 9.728222 6.091947 10.811417 9.638816 4.875706 5.669798 5.940328 1.809725 0.000000 3.589576 2.683600 10.979009 11.272062 5.689226 4.064031 6.075577 2.128022 8.537074 8.011576 8.394746 6.537649 4.373295 4.703317 9.283485 3.233423 9.495511 2.730781 5.117856 1.102108 10.589828 8.257824 9.632004 8.486690 8.522830 7.358564 8.883373 10.302868 9.027687 6.105402 9.930496 8.614576 4.868085 5.936288 5.655094 1.810809 1.786060 0.000000 10.487031 11.971702 0.995928 2.394697 8.984026 10.461226 9.194677 10.993061 7.075532 8.391337 5.810922 8.744216 9.588401 9.689208 4.512835 10.280770 3.274870 11.122554 10.848256 11.924933 1.971077 7.186822 7.192886 9.248152 8.514071 5.979256 5.985175 4.681230 4.682649 8.947651 3.540420 3.532508 11.588025 11.389091 10.025233 11.889255 12.949476 11.765499 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4744222 0.1106208 0.1076737</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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 67656 LenC2= 10757 LenP2D= 33792.</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= 246 RedAO= T EigKep= 1.17D-03 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39.</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">-1024.34764472144</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.00722390384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.340420817594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.69454472188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.687320818037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.79164423986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097099517983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.85007218006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058427940194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.86095948826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010887308204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.86259705093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001637562666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.86269908018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102029252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.86271851867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019438489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.86258541866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000133100007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.86258514377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000274888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.86258592676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000782986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.86258757724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001650476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.86258768551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.86258769300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.86258769315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.86258769320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.86258769321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1024.86258769</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.020684134902e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.651910374620e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.977305028098e+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">IVT=      203128 IEndB=      203128 NGot=   402653184 MDV=   402527459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527459 LenY=   402466502</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">Fock matrices will be formed incrementally for  20 cycles.</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">9.21450757e-01 5.25925729e-01 5.96634524e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 8 7 7 7 7 6 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006760370 0.046325559 -0.065582922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042956725 -0.051121944 0.007465788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000948785 -0.031485906 0.001343848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032316001 0.058640647 -0.021720441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007129623 -0.022184468 0.016010289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003984208 0.003228630 0.001777609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000661227 0.003716394 -0.003126628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000812054 -0.004756922 0.004790759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005478881 0.003797544 0.000680780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000267683 0.009138608 0.013539707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000819056 0.000499916 -0.002249592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010074506 -0.006526833 0.004072368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000239387 -0.006879388 0.007936361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000891130 0.012436795 -0.017095868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001918348 0.001515485 0.001229865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008163547 -0.036435587 0.055190337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009629761 0.003083553 0.003949538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038025736 0.042853654 -0.003913826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001067841 -0.001905224 0.000949423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000503554 0.000601413 -0.001677415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021509298 -0.044649937 0.015605096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000579101 -0.000695503 -0.001564233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000231923 -0.001302170 0.000458813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000401463 -0.001406299 -0.002166053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003016835 -0.001267575 -0.008522158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000129076 0.000569668 -0.001037584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000948388 0.001389305 0.000822493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001402927 -0.001680708 0.000341980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000780398 -0.000960311 0.000753610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003387147 0.010333060 -0.007510013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001553374 0.001718371 -0.003140907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005042876 0.002607066 -0.000492895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001827574 0.005391911 -0.004379087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000447346 0.000665029 -0.001247903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000084978 0.001163165 -0.000741850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004328997 -0.000175835 0.005993245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001179281 -0.000753801 0.001236304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000477411 0.000098510 0.001938457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000237980 0.004414127 0.000082706</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065582922</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015994402</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">-1024.87823762933</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87828080149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043172157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87828092710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87828097961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87828103468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87828103778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87828103814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87828103817</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">-1024.87828103815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1024.87828104</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">1.020206726348e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.633990940648e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.968526240091e+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">IVT=      203128 IEndB=      203128 NGot=   402653184 MDV=   402527459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527459 LenY=   402466502</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">Fock matrices will be formed incrementally for  20 cycles.</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="246">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">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 V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.020206726348D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7969.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T09:08:57.000+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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O N N N N C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.233000 -0.229658 -0.420487 -0.204048 -0.414669 -0.185760 -0.081774 -0.231979 -0.394986 -0.545265 -0.359692 0.229150 0.084947 0.079390 -0.373322 0.133644 -0.498418 0.204320 -0.618513 -0.605190 0.166580 0.200965 0.223279 0.231386 0.248267 0.219593 0.198367 0.221395 0.212233 0.330598 0.252879 0.256105 0.270960 0.246188 0.244560 0.269166 0.249292 0.249369 0.374128</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="246">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dictRef="g:orbitalcoeff"
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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">17  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">18  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">19  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">20  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">21  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">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  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="246">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="246">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="246">1.13253 0.85917 0.97261 0.86681 1.20035 1.12220 1.05081 0.42824 0.37834 0.25733 1.13251 0.85919 0.97198 0.85970 1.07632 1.04593 1.26049 0.32183 0.31015 0.42885 1.13238 0.85936 0.95501 0.89029 1.11448 1.11151 1.21585 0.33624 0.34708 0.45345 1.13255 0.85916 0.97818 0.85303 1.16393 1.15406 1.05574 0.36508 0.32972 0.33957 1.15915 0.83106 0.83141 0.74216 1.03998 1.05984 1.02064 0.26305 0.29741 0.16892 1.15913 0.83108 0.82124 0.70769 1.04399 1.06087 0.99790 0.18519 0.22185 0.13512 1.15980 0.83025 0.88719 0.76198 0.90262 0.91809 1.09398 0.09207 0.12644 0.29859 1.15926 0.83099 0.82735 0.71827 1.04097 1.04402 0.97923 0.24502 0.23461 0.13962 1.17431 0.81423 0.72396 0.63099 0.86846 0.88574 0.89488 0.12106 0.11933 0.15848 1.17422 0.81420 0.72061 0.67206 0.85565 0.91467 0.92169 0.09918 0.17793 0.17643 1.17429 0.81423 0.72239 0.62714 0.88298 0.87179 0.90470 0.10111 0.09440 0.15998 1.17444 0.81406 0.77564 0.31856 0.87961 0.85516 0.79355 0.00148 0.10241 0.07821 1.17413 0.81407 0.74638 0.31518 0.86736 0.86130 0.92993 0.06224 0.09938 0.01131 1.17425 0.81404 0.76424 0.31557 0.85130 0.85464 0.89907 0.04934 0.08923 0.11646 1.17428 0.81427 0.72287 0.62224 0.88608 0.86280 0.91430 0.11046 0.08499 0.16988 1.17447 0.81393 0.78271 0.22698 0.83082 0.80345 0.87597 0.14680 0.12601 0.09953 1.17423 0.81419 0.72668 0.63750 0.87128 0.90979 0.90884 0.12863 0.12911 0.18871 1.17443 0.81437 0.78532 0.16357 0.83574 0.83589 0.83253 0.10469 0.10513 0.14285 1.17423 0.81436 0.73565 0.70935 0.98473 0.92519 0.78549 0.20378 0.18685 0.09597 1.17424 0.81434 0.73568 0.70201 0.86075 0.96203 0.86968 0.14028 0.19195 0.14815 1.17472 0.81393 0.81103 0.24551 0.85114 0.78160 0.77639 0.14538 0.05926 0.16674 0.51434 0.29421 0.51329 0.26360 0.50912 0.25679 0.50845 0.24285 0.51357 0.27611 0.51272 0.29040 0.51171 0.27229 0.51188 0.27298 0.48389 0.18089 0.50567 0.24112 0.50561 0.23958 0.50318 0.22428 0.50918 0.24383 0.50934 0.24519 0.50405 0.22801 0.50847 0.24092 0.50846 0.24101 0.47301 0.14962</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O N N N N C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.268399 -0.266961 -0.415657 -0.231017 -0.413628 -0.164058 -0.070999 -0.219352 -0.391448 -0.526638 -0.353002 0.206883 0.118719 0.071858 -0.362156 0.119334 -0.488975 0.205471 -0.615606 -0.599087 0.174290 0.191449 0.223112 0.234097 0.248702 0.210324 0.196886 0.216006 0.215137 0.335225 0.253213 0.254817 0.272535 0.246995 0.245473 0.267939 0.250617 0.250529 0.377372</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.16876179e+00 5.26929490e-01 8.29162462e-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">2.9707 1.3393 2.1075</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8808</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.0357 -121.7658 -128.4137</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.8203 2.4907 7.6875</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.6307 7.6393 0.9913 -10.8203 2.4907 7.6875</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.0963 42.9992 26.5993 30.6965 -43.8606 10.5363 -6.3487 -31.1615 1.9190 16.5640</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10000.0083 -1508.5896 -1557.0929 -1175.0582 423.1895 -330.0436 -53.2786 193.6238 -39.0025 -2027.3034 -1864.6404 -459.9900 306.2460 56.5817 -80.1777</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">-1024.878281</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.952E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.739E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.4166773,5.6796334,0.7370439,-8.0446434,1.8517939,5.7154942</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H18N4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1687618 0.5269295 0.8291625</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.77184436"
                        y3="0.97554562"
                        z3="-2.45750149">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005477 -0.000047580 0.000073343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000045543 -0.000050208 0.000031414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002161 0.000008382 -0.000001354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010552 -0.000020695 0.000015482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003667 -0.000008814 -0.000008299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000021517 0.000014798 0.000023180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003682 0.000027111 0.000005359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000038750 -0.000077956 0.000108217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001331 -0.000013820 -0.000013088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005586 -0.000003296 0.000004756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000288 0.000003972 0.000010464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006742 0.000005852 0.000002825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011958 0.000022654 -0.000014690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013538 -0.000053751 0.000001334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000303 0.000007556 0.000000054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000041532 0.000081380 -0.000079873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000030798 -0.000008412 -0.000025661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000041515 0.000094882 -0.000133463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000045 -0.000007362 0.000011297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000019665 0.000021165 -0.000010319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006572 0.000020984 -0.000009527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000927 0.000003657 0.000000056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000198 0.000000898 0.000001347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003944 0.000001167 -0.000002375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000703 0.000002718 0.000001613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001040 -0.000001477 -0.000002340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001921 -0.000003402 -0.000003927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000496 -0.000000122 -0.000001858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000069 0.000001046 -0.000002127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006839 -0.000002540 0.000006687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003906 -0.000000402 0.000004658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003492 -0.000001629 0.000007152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000607 0.000000620 -0.000001496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001326 0.000001214 -0.000001294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001082 0.000001210 -0.000000742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005986 -0.000005645 -0.000000918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000009515 -0.000012491 0.000010818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002448 -0.000003660 -0.000010844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000005313 0.000001994 0.000004138</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.5549704"
                        y3="-2.27889935"
                        z3="0.46626868"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.38294598"
                        y3="-2.14260385"
                        z3="-1.20267267"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.48708292"
                        y3="0.11144006"
                        z3="-1.74946426"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.78541591"
                        y3="1.60084576"
                        z3="-0.15067516"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.743673"
                        y3="-1.00662457"
                        z3="1.24868836"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.83470283"
                        y3="0.47714872"
                        z3="1.82374265"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.65224648"
                        y3="-0.6589289"
                        z3="-0.96861994"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.21015985"
                        y3="2.18866873"
                        z3="0.70365458"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.94077421"
                        y3="2.28626424"
                        z3="1.59573916"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.79883065"
                        y3="0.76271055"
                        z3="0.63041825"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.21234571"
                        y3="1.45850336"
                        z3="1.10755788"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.8250442"
                        y3="0.67087855"
                        z3="-0.25395482"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.82988851"
                        y3="-0.00022367"
                        z3="0.97640862"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.07033329"
                        y3="0.69473228"
                        z3="-0.24253482"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.73840753"
                        y3="0.39483179"
                        z3="-1.32840747"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.64766325"
                        y3="-0.73138503"
                        z3="-0.31275558"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.69941617"
                        y3="-1.37035399"
                        z3="0.26701802"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.73539207"
                        y3="-1.69785327"
                        z3="2.55232935"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.66419879"
                        y3="-1.0643887"
                        z3="-1.97117837"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.90544284"
                        y3="-0.82202471"
                        z3="-1.15499757"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.98385597"
                        y3="2.54934128"
                        z3="-0.32141041"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.97160983"
                        y3="2.88208095"
                        z3="1.11140161"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.63174709"
                        y3="3.34769757"
                        z3="1.67720694"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.17156097"
                        y3="1.93776042"
                        z3="2.61718482"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.03324966"
                        y3="0.0660241"
                        z3="0.23185437"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.02975312"
                        y3="0.41303111"
                        z3="1.65776965"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.84056457"
                        y3="1.38284633"
                        z3="0.15576662"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.84533017"
                        y3="1.04951585"
                        z3="-1.26682926"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.51845598"
                        y3="2.25565931"
                        z3="-0.88553799"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.88987769"
                        y3="-1.11481737"
                        z3="0.69806839"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.90826957"
                        y3="-1.4430496"
                        z3="-0.72963212"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.54936705"
                        y3="-2.43702021"
                        z3="2.54119028"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.8910576"
                        y3="-0.97068252"
                        z3="3.3667058"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.76632906"
                        y3="-2.20071084"
                        z3="2.70900514"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.50377824"
                        y3="-0.44477875"
                        z3="-2.86565206"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.67896439"
                        y3="-0.908607"
                        z3="-1.56992572"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.54943835"
                        y3="-2.13341216"
                        z3="-2.21337896"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.20728601"
                        y3="-2.17236205"
                        z3="-1.76075052"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.16349999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18N4O4/c1-16-11-10(12(20)17(2)13(16)21)14-8(15-11)6-4-3-5-7-9(18)19/h14,18H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,15,10,17,12,21,13,14,16,18,5,7,6,8,3,4,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1,21.1/rA:39O1O1OO1NNN2NCCCC3C3C3CC3CC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s7s10;s5;s6s7s13;s11;s1s8s13;s15;s2s6s8;s6;s8;s3s4s17;s9;s9;s10;s10;s11;s11;s15;s15;s5;s17;s17;s19;s19;s19;s20;s20;s20;s3;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225226</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H18N4O4)]</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="-2.77184"
                        y3="0.97555"
                        z3="-2.4575"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.55497"
                        y3="-2.2789"
                        z3="0.46627"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.38295"
                        y3="-2.1426"
                        z3="-1.20267"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.48708"
                        y3="0.11144"
                        z3="-1.74946"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.78542"
                        y3="1.60085"
                        z3="-0.15068"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.74367"
                        y3="-1.00663"
                        z3="1.24869"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.8347"
                        y3="0.47715"
                        z3="1.82374"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.65225"
                        y3="-0.65893"
                        z3="-0.96862"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.21016"
                        y3="2.18867"
                        z3="0.70366"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.94077"
                        y3="2.28626"
                        z3="1.59574"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.79883"
                        y3="0.76271"
                        z3="0.63042"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.21235"
                        y3="1.4585"
                        z3="1.10756"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.82504"
                        y3="0.67088"
                        z3="-0.25396"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.82989"
                        y3="-0.00022"
                        z3="0.97641"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.07033"
                        y3="0.69473"
                        z3="-0.24254"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.73841"
                        y3="0.39483"
                        z3="-1.32841"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.64766"
                        y3="-0.73139"
                        z3="-0.31276"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.69942"
                        y3="-1.37035"
                        z3="0.26702"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.73539"
                        y3="-1.69785"
                        z3="2.55233"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.6642"
                        y3="-1.06439"
                        z3="-1.97118"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.90544"
                        y3="-0.82203"
                        z3="-1.1550"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.98386"
                        y3="2.54934"
                        z3="-0.32141"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.97161"
                        y3="2.88208"
                        z3="1.1114"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.63175"
                        y3="3.3477"
                        z3="1.67721"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.17156"
                        y3="1.93776"
                        z3="2.61719"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.03325"
                        y3="0.06602"
                        z3="0.23185"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.02975"
                        y3="0.41303"
                        z3="1.65777"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.84057"
                        y3="1.38285"
                        z3="0.15577"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.84533"
                        y3="1.04952"
                        z3="-1.26683"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.51846"
                        y3="2.25566"
                        z3="-0.88554"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.88988"
                        y3="-1.11482"
                        z3="0.69807"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.90827"
                        y3="-1.44305"
                        z3="-0.72963"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.54937"
                        y3="-2.43702"
                        z3="2.54119"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.89106"
                        y3="-0.97068"
                        z3="3.36671"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.76633"
                        y3="-2.20071"
                        z3="2.70901"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.50378"
                        y3="-0.44478"
                        z3="-2.86565"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.67896"
                        y3="-0.90861"
                        z3="-1.56993"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.54944"
                        y3="-2.13341"
                        z3="-2.21338"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.20729"
                        y3="-2.17236"
                        z3="-1.76075"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
               </bondArray>
               <formula concise="C13H18N4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.16349999999983</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/C13H18N4O4/c1-16-11-10(12(20)17(2)13(16)21)14-8(15-11)6-4-3-5-7-9(18)19/h14,18H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,15,10,17,12,21,13,14,16,18,5,7,6,8,3,4,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1,21.1/rA:39O1O1OO1NNN2NCCCC3C3C3CC3CC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s7s10;s5;s6s7s13;s11;s1s8s13;s15;s2s6s8;s6;s8;s3s4s17;s9;s9;s10;s10;s11;s11;s15;s15;s5;s17;s17;s19;s19;s19;s20;s20;s20;s3;/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-23911.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=000225226-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=3GB</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">000225226</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 14 14 14 14 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 2 2 2 2 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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">0.000258 0.000075 0.080382 0.027687</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">-2.510168e-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">1620.3797399161</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.771844"
                                 y3="0.975546"
                                 z3="-2.457501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.55497"
                                 y3="-2.278899"
                                 z3="0.466269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.382946"
                                 y3="-2.142604"
                                 z3="-1.202673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.487083"
                                 y3="0.11144"
                                 z3="-1.749464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.785416"
                                 y3="1.600846"
                                 z3="-0.150675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.743673"
                                 y3="-1.006625"
                                 z3="1.248688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.834703"
                                 y3="0.477149"
                                 z3="1.823743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.652246"
                                 y3="-0.658929"
                                 z3="-0.96862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.21016"
                                 y3="2.188669"
                                 z3="0.703655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.940774"
                                 y3="2.286264"
                                 z3="1.595739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.798831"
                                 y3="0.762711"
                                 z3="0.630418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.212346"
                                 y3="1.458503"
                                 z3="1.107558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.825044"
                                 y3="0.670879"
                                 z3="-0.253955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.829889"
                                 y3="-0.000224"
                                 z3="0.976409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.070333"
                                 y3="0.694732"
                                 z3="-0.242535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.738408"
                                 y3="0.394832"
                                 z3="-1.328407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.647663"
                                 y3="-0.731385"
                                 z3="-0.312756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.699416"
                                 y3="-1.370354"
                                 z3="0.267018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.735392"
                                 y3="-1.697853"
                                 z3="2.552329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.664199"
                                 y3="-1.064389"
                                 z3="-1.971178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.905443"
                                 y3="-0.822025"
                                 z3="-1.154998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.983856"
                                 y3="2.549341"
                                 z3="-0.32141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.97161"
                                 y3="2.882081"
                                 z3="1.111402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.631747"
                                 y3="3.347698"
                                 z3="1.677207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.171561"
                                 y3="1.93776"
                                 z3="2.617185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.03325"
                                 y3="0.066024"
                                 z3="0.231854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.029753"
                                 y3="0.413031"
                                 z3="1.65777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.840565"
                                 y3="1.382846"
                                 z3="0.155767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.84533"
                                 y3="1.049516"
                                 z3="-1.266829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.518456"
                                 y3="2.255659"
                                 z3="-0.885538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.889878"
                                 y3="-1.114817"
                                 z3="0.698068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.90827"
                                 y3="-1.44305"
                                 z3="-0.729632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.549367"
                                 y3="-2.43702"
                                 z3="2.54119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.891058"
                                 y3="-0.970683"
                                 z3="3.366706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.766329"
                                 y3="-2.200711"
                                 z3="2.709005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.503778"
                                 y3="-0.444779"
                                 z3="-2.865652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.678964"
                                 y3="-0.908607"
                                 z3="-1.569926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.549438"
                                 y3="-2.133412"
                                 z3="-2.213379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.207286"
                                 y3="-2.172362"
                                 z3="-1.760751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.16349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N4O4/c1-16-11-10(12(20)17(2)13(16)21)14-8(15-11)6-4-3-5-7-9(18)19/h14,18H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,15,10,17,12,21,13,14,16,18,5,7,6,8,3,4,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1,21.1/rA:39O1O1OO1NNN2NCCCC3C3C3CC3CC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s7s10;s5;s6s7s13;s11;s1s8s13;s15;s2s6s8;s6;s8;s3s4s17;s9;s9;s10;s10;s11;s11;s15;s15;s5;s17;s17;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.724339 0.000000 9.752314 11.065349 0.000000 9.326078 11.513042 2.321753 0.000000 3.107787 5.444500 8.155092 7.593662 0.000000 4.203050 2.347692 9.518130 9.769639 3.548506 0.000000 4.725459 4.824824 8.253288 8.155373 2.272323 2.485244 0.000000 2.379786 2.344807 10.146977 10.198489 3.740900 2.421333 4.126320 0.000000 6.023698 8.110641 6.309212 5.350210 3.169999 5.920087 3.668118 6.728530 0.000000 5.650687 7.233230 7.554020 6.832407 2.549410 4.953656 2.545035 6.028759 1.554567 0.000000 6.372830 7.959694 4.964570 4.437476 3.762898 5.850825 3.835119 6.796645 1.544427 2.589485 0.000000 4.415192 5.765224 7.861489 7.406720 1.389900 3.536155 1.365029 4.541690 2.562190 1.501065 3.127135 0.000000 2.417616 4.083186 8.728508 8.464099 1.398689 2.432249 2.309791 2.370190 4.416285 3.698728 4.708585 2.252746 0.000000 3.692038 3.588686 8.762925 8.752992 2.219159 1.386355 1.391494 2.745545 4.603004 3.645294 4.703916 2.182093 1.401499 0.000000 7.197244 9.150996 3.784246 2.907189 4.940423 7.179766 5.326934 7.873870 2.566587 3.963126 1.543822 4.554935 5.895436 6.064768 0.000000 1.270118 3.697242 9.468553 9.239442 2.579864 2.933518 3.683330 1.440472 5.642291 5.066017 5.885010 3.666921 1.436970 2.508715 6.901305 0.000000 7.909654 9.364301 2.407218 2.481522 5.914721 7.559478 6.006789 8.326097 3.937160 5.146803 2.557358 5.516574 6.623121 6.644940 1.540146 7.540156 0.000000 3.713037 1.263775 10.218140 10.489360 4.182570 1.417540 3.747431 1.426587 6.912336 6.055388 6.849032 4.568216 2.819808 2.423968 8.055633 2.566086 8.391552 0.000000 5.678626 2.828449 9.871268 10.336005 4.689355 1.475583 2.978941 3.783790 6.556000 5.504766 6.354191 4.291353 3.783498 2.487047 7.736512 4.409019 7.978237 2.501848 0.000000 2.824686 2.725457 11.126211 11.215294 5.046055 3.749572 5.607388 1.481070 8.061881 7.440799 8.111930 5.971817 3.744437 4.225403 9.076054 2.500230 9.464250 2.456408 4.958194 0.000000 8.956734 10.685094 1.405066 1.250221 7.186554 8.978808 7.482668 9.560897 5.116052 6.471163 3.917925 6.909943 7.924713 8.065582 2.549661 8.730806 1.516442 9.725025 9.443272 10.603878 0.000000 5.445769 8.166308 6.491761 5.316178 2.932177 6.120427 4.103649 6.517478 1.109980 2.198338 2.182248 2.838165 4.247457 4.767522 2.792702 5.287318 4.226004 6.928913 6.969099 7.744509 5.238303 0.000000 7.025611 9.148842 6.499201 5.312208 4.165291 6.914141 4.558415 7.793633 1.107648 2.171146 2.180121 3.487716 5.455410 5.601812 2.797290 6.689049 4.230191 7.956053 7.458012 9.131402 5.240644 1.771814 0.000000 5.857247 7.747709 8.456560 7.516675 2.898447 5.526049 3.226763 6.434754 2.186902 1.108502 3.531880 2.146171 4.114677 4.214185 4.748422 5.395468 6.060235 6.558020 6.128707 7.798992 7.295193 2.541661 2.451916 0.000000 6.498364 7.429657 7.641938 7.117432 3.406511 5.086378 2.605385 6.547511 2.191630 1.103662 2.824180 2.103297 4.339133 3.931492 4.257464 5.765083 5.271828 6.339820 5.337244 8.007626 6.652474 3.109533 2.529684 1.778450 0.000000 5.581110 6.997018 5.084856 4.874865 3.232164 5.000352 3.305796 5.855900 2.181631 2.825447 1.109207 2.783623 3.935517 3.934793 2.184039 5.031029 2.787044 5.909981 5.588901 7.140519 4.207834 2.544682 3.095852 3.850018 3.152096 0.000000 7.135153 8.135981 5.094831 4.863469 4.385988 5.959465 3.868550 7.259210 2.175996 2.806543 1.109528 3.450645 5.224005 4.924546 2.184793 6.495326 2.794690 7.099040 6.204270 8.634172 4.207923 3.094329 2.529448 3.789866 2.588079 1.773885 0.000000 8.058774 10.088650 4.080821 2.820886 5.638536 8.026501 5.984237 8.806868 2.805096 4.254181 2.185987 5.142328 6.716034 6.861581 1.106979 7.785870 2.174097 8.973503 8.522285 10.042579 2.777324 3.122370 2.579523 4.887696 4.452875 3.101746 2.544719 0.000000 6.723850 9.200381 4.078387 2.844606 4.795161 7.346462 5.637548 7.695541 2.802545 4.261489 2.185627 4.719080 5.772558 6.192106 1.107103 6.616495 2.173845 8.070418 8.089494 8.796408 2.785541 2.570676 3.126926 4.927079 4.798290 2.548910 3.102186 1.767875 0.000000 3.031091 6.219569 8.189911 7.377101 1.019839 4.488765 3.256273 4.280463 3.158380 2.878719 3.940991 2.168316 2.148859 3.205575 4.889471 2.930358 5.994939 4.959321 5.688936 5.421118 7.128199 2.581870 4.069488 3.013831 3.902087 3.543201 4.738510 5.528583 4.543434 0.000000 8.545713 9.519137 2.626483 3.169414 6.348555 7.654148 6.047506 8.715134 4.253697 5.288534 2.811079 5.729079 7.013219 6.817262 2.197921 8.035944 1.107905 8.603899 7.869114 9.920071 2.133296 4.786476 4.452616 6.245353 5.179490 3.126030 2.591411 2.556334 3.104229 6.566429 0.000000 7.311570 8.588088 2.614797 3.179115 5.624161 6.953601 5.718626 7.604825 4.257613 5.302939 2.818860 5.364117 6.129099 6.157824 2.198554 6.922042 1.107680 7.673036 7.414475 8.670181 2.134317 4.450753 4.793068 6.283291 5.488227 2.591806 3.149050 3.104641 2.550574 5.770672 1.763411 0.000000 6.102218 2.311176 10.618570 11.208688 5.584794 2.089434 4.046790 3.935855 7.612206 6.585185 7.361314 5.325984 4.521633 3.367955 8.695793 4.863211 8.845649 2.516376 1.099567 4.846486 10.279273 7.979651 8.535823 7.189655 6.436741 6.539409 7.224129 9.522215 9.018785 6.553634 8.738774 8.203816 0.000000 6.141938 3.590622 10.404796 10.737584 4.839262 2.123444 2.950517 4.412669 6.564737 5.331694 6.547271 4.263824 4.115859 2.789514 8.016308 4.892036 8.392140 3.228195 1.102823 5.625461 9.891731 7.053904 7.368925 5.823485 5.052296 5.928817 6.315942 8.696391 8.421982 5.841241 8.227112 7.951979 1.806929 0.000000 6.147557 3.579455 9.039651 9.661408 4.857139 2.124516 2.970278 4.411202 6.253043 5.357305 5.826069 4.285947 4.126573 2.801441 7.152748 4.897191 7.240805 3.223293 1.102949 5.620764 8.699849 6.768330 7.129879 6.131902 5.076078 5.070618 5.562297 7.938007 7.606704 5.859792 7.037622 6.678274 1.806441 1.791802 0.000000 2.276731 3.803724 11.143109 11.061387 5.038045 4.510148 6.025155 2.090382 8.046861 7.550215 8.185880 6.150225 3.904007 4.701994 9.038507 2.486886 9.505172 3.364121 5.835401 1.099880 10.555593 7.584676 9.097603 7.835437 8.243025 7.251772 8.829002 9.989291 8.631150 5.205383 10.069251 8.736228 5.840708 6.459081 6.453970 0.000000 3.576195 2.699473 12.130429 12.210054 5.679651 4.070642 6.074881 2.128731 8.774997 8.003097 8.916716 6.531159 4.367981 4.703654 9.969025 3.225547 10.404379 2.739742 5.126452 1.102279 11.592159 8.499118 9.817905 8.275571 8.518415 7.979634 9.381178 10.903635 9.728221 6.091946 10.811417 9.638816 4.875706 5.669798 5.940328 1.809725 0.000000 3.589576 2.683600 10.979009 11.272062 5.689226 4.064031 6.075577 2.128022 8.537074 8.011576 8.394746 6.537648 4.373295 4.703316 9.283484 3.233423 9.495510 2.730781 5.117856 1.102108 10.589827 8.257824 9.632004 8.486690 8.522829 7.358564 8.883372 10.302868 9.027686 6.105401 9.930496 8.614577 4.868084 5.936288 5.655094 1.810808 1.786059 0.000000 10.487031 11.971701 0.995928 2.394697 8.984026 10.461226 9.194677 10.993061 7.075532 8.391337 5.810922 8.744216 9.588401 9.689208 4.512835 10.280770 3.274870 11.122554 10.848256 11.924934 1.971076 7.186821 7.192886 9.248153 8.514071 5.979255 5.985175 4.681230 4.682649 8.947651 3.540420 3.532507 11.588025 11.389091 10.025233 11.889254 12.949476 11.765498 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H18N4O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.660844"
                                 y3="-0.982642"
                                 z3="-2.683073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.81995"
                                 y3="-1.276498"
                                 z3="1.508739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.193136"
                                 y3="-2.301308"
                                 z3="1.186784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.464932"
                                 y3="-1.069764"
                                 z3="-0.762566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.797068"
                                 y3="1.083971"
                                 z3="-1.299674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.992525"
                                 y3="0.187653"
                                 z3="1.340113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.041781"
                                 y3="1.658708"
                                 z3="0.885101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.731479"
                                 y3="-1.11586"
                                 z3="-0.5619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.165188"
                                 y3="2.113235"
                                 z3="-0.836481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.847832"
                                 y3="2.80114"
                                 z3="-0.380368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.672795"
                                 y3="1.043963"
                                 z3="0.155611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.317252"
                                 y3="1.863221"
                                 z3="-0.253554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.880385"
                                 y3="0.342203"
                                 z3="-0.817453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.005403"
                                 y3="0.721302"
                                 z3="0.525995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.992737"
                                 y3="0.390623"
                                 z3="-0.307296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.735776"
                                 y3="-0.609441"
                                 z3="-1.471336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.48884"
                                 y3="-0.676701"
                                 z3="0.686058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.901367"
                                 y3="-0.7621"
                                 z3="0.809648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.110463"
                                 y3="0.603584"
                                 z3="2.750942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.697387"
                                 y3="-2.11029"
                                 z3="-1.083149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.791767"
                                 y3="-1.324862"
                                 z3="0.259601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.028266"
                                 y3="1.654463"
                                 z3="-1.837898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.937533"
                                 y3="2.897277"
                                 z3="-0.961559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.596873"
                                 y3="3.616407"
                                 z3="-1.088278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.99017"
                                 y3="3.26611"
                                 z3="0.610396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.895539"
                                 y3="0.263975"
                                 z3="0.289149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.81481"
                                 y3="1.512217"
                                 z3="1.151414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.77414"
                                 y3="1.164311"
                                 z3="-0.434645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.856716"
                                 y3="-0.071819"
                                 z3="-1.303952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.444469"
                                 y3="1.040347"
                                 z3="-2.255625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.641212"
                                 y3="-0.2441"
                                 z3="1.694569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.737996"
                                 y3="-1.480094"
                                 z3="0.819276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.963873"
                                 y3="0.06361"
                                 z3="3.185873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.276413"
                                 y3="1.692169"
                                 z3="2.811458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.184938"
                                 y3="0.357003"
                                 z3="3.29784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.442488"
                                 y3="-2.291012"
                                 z3="-2.137711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.725445"
                                 y3="-1.722568"
                                 z3="-0.994909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.629822"
                                 y3="-3.044025"
                                 z3="-0.501587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.049202"
                                 y3="-2.709138"
                                 z3="0.882321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.16349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N4O4/c1-16-11-10(12(20)17(2)13(16)21)14-8(15-11)6-4-3-5-7-9(18)19/h14,18H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,15,10,17,12,21,13,14,16,18,5,7,6,8,3,4,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1,21.1/rA:39O1O1OO1NNN2NCCCC3C3C3CC3CC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s7s10;s5;s6s7s13;s11;s1s8s13;s15;s2s6s8;s6;s8;s3s4s17;s9;s9;s10;s10;s11;s11;s15;s15;s5;s17;s17;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4744222 0.1106208 0.1076737</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= 13203 NPrTT= 67656 LenC2= 10757 LenP2D= 33792.</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= 246 RedAO= T EigKep= 1.17D-03 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39.</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">-1024.35077929652</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.85750863365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.493270662867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.68739711039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.829888476733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.77490675498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087509644595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.85730587787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082399122886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87504133549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017735457627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87789584296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002854507467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87807579531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179952345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87812966500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053869696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87813467886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005013856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87833651656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201837705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87833611361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000402956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87833667660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000562995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87833858878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001912177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87833875716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87833876106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87833876149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87833876152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.87833876156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1024.87833876</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.020206457123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.633990828540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.968526292739e+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">IVT=      203536 IEndB=      203536 NGot=   402653184 MDV=   402527051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527051 LenY=   402466094</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">Fock matrices will be formed incrementally for  20 cycles.</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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652544 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.42D+02 9.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.19D+02 3.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.69D-01 4.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.94D-04 1.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.38D-08 1.25D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.29D-12 1.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 9.28D-16 2.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 561 with 120 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 182.79 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">211.410 36.600 159.890 -14.240 5.449 177.061</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">315.369 86.546 275.977 -44.907 26.194 394.397</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">PT3844.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T09:25:08.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.07590 -0.05729 -0.03037 -0.01584 0.03154 0.03375 0.06595 0.06775 0.07374 0.08022 0.08201 0.08881 0.09439 0.10311 0.11032 0.11932 0.12400 0.13215 0.13255 0.14043 0.14098 0.14936 0.15053 0.15588 0.16377 0.16610 0.16930 0.17310 0.17713 0.17971 0.18010 0.19009 0.19823 0.20195 0.20278 0.20651 0.21527 0.22240 0.22903 0.23459 0.23847 0.24593 0.25032 0.26161 0.26753 0.27177 0.28239 0.28906 0.30000 0.30281 0.30852 0.31569 0.31997 0.32385 0.32932 0.33117 0.33636 0.35247 0.35568 0.36149 0.36595 0.37483 0.37738 0.38217 0.38551 0.39747 0.41511 0.42043 0.43260 0.43618 0.43923 0.45145 0.45868 0.46729 0.47068 0.47720 0.48062 0.49233 0.50357 0.52394 0.53241 0.53437 0.57535 0.58619 0.58925 0.60223 0.61338 0.62613 0.63440 0.64017 0.65231 0.68405 0.69191 0.71844 0.75415 0.75894 0.76778 0.78218 0.78547 0.79547 0.79773 0.80307 0.81840 0.83042 0.85299 0.85617 0.86467 0.87074 0.88398 0.89467 0.90877 0.92027 0.93202 0.94644 0.97112 0.98313 0.99040 1.00482 1.01081 1.02578 1.05065 1.06033 1.06401 1.08358 1.08844 1.09963 1.12596 1.13247 1.13607 1.14712 1.16128 1.19183 1.19594 1.21186 1.23198 1.27527 1.29948 1.34792 1.42380 1.43317 1.45485 1.46103 1.51944 1.55922 1.67417 1.67650 1.70724 22.34168 22.37940 22.39687 22.46435 22.52753 22.55091 22.55734 22.57564 22.59401 22.63086 22.65460 22.66400 22.69178 31.46058 31.47791 31.49739 31.55372 41.44690 41.51567 41.54963 41.55884</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O N N N N C 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.268519 -0.266909 -0.415668 -0.231026 -0.413770 -0.164230 -0.071062 -0.219402 -0.391458 -0.526811 -0.353023 0.206924 0.118766 0.072072 -0.362321 0.119627 -0.488941 0.205369 -0.615430 -0.599011 0.174333 0.191470 0.223111 0.234148 0.248761 0.210349 0.196917 0.216046 0.215188 0.335216 0.253220 0.254817 0.272502 0.246957 0.245429 0.267899 0.250602 0.250492 0.377370</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 N N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.268519 -0.266909 -0.038298 -0.231026 -0.078554 -0.164230 -0.071062 -0.219402 0.023123 -0.043902 0.054243 0.206924 0.118766 0.072072 0.068913 0.119627 0.019096 0.205369 0.149457 0.169981 0.174333</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.14059300e+00 9.61090687e-01 3.26835706e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.11410451e+02 3.65996785e+01 1.59889664e+02 -1.42399784e+01 5.44868298e+00 1.77060586e+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">-1.6310 -0.0010 -0.0007 -0.0004 4.3776 6.0507 12.3759 13.9014 18.1778</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">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|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">10.4023 13.8908 17.9882 53.0553 69.0735 77.0533 87.4628 90.7978 97.7279 114.4940 118.6542 128.0141 151.5381 184.8279 201.9529 224.5057 253.5867 293.8364 299.6883 329.0000 346.8370 362.7025 368.3674 395.4095 401.4817 454.7772 484.4156 501.0252 505.0295 522.6750 589.4515 638.5689 640.1169 654.3611 675.4112 687.5752 697.3413 705.2729 731.1248 743.7356 766.1591 792.4625 838.4662 874.2681 907.4975 928.1806 957.6928 970.1128 999.3436 1030.3234 1039.7712 1050.3384 1071.9195 1086.7919 1094.7450 1108.6014 1126.7700 1129.4747 1131.5838 1185.4492 1193.2098 1214.2885 1226.3110 1231.4070 1242.6164 1264.9917 1271.7379 1287.2615 1292.2344 1299.0404 1312.3813 1329.1577 1364.6121 1370.0875 1376.2681 1385.0960 1417.1771 1428.4931 1438.3700 1456.9538 1461.0584 1465.7504 1470.1081 1472.2981 1478.0836 1479.2030 1482.1154 1485.5151 1527.8446 1579.1408 1616.7594 1658.7493 1668.5075 2962.6659 2969.9794 2985.0249 2988.4703 2996.6751 3006.5599 3007.0004 3012.0893 3029.1981 3038.9723 3063.1696 3073.4446 3096.3566 3104.2278 3137.5251 3138.6601 3512.5823 3585.5390</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.8906 11.6219 6.8989 3.3813 3.1026 2.2921 1.8533 1.4345 1.2069 3.4867 3.9738 3.1137 2.7228 4.5918 7.1054 2.5972 4.6291 3.9967 3.7399 4.8977 4.4666 3.4310 6.1878 6.1784 4.2451 5.3570 6.8514 1.8026 4.7842 4.6397 4.5798 1.3146 5.4245 2.6256 1.9519 3.0647 3.1084 8.5031 1.2233 11.2683 4.9270 1.5633 2.7849 2.4975 1.6776 4.1801 3.2173 3.4143 4.2425 2.6829 2.9748 2.0890 2.2972 2.4408 2.3469 3.4421 1.3650 1.3024 1.3012 1.8484 2.0313 1.7760 2.7390 1.3838 1.3787 4.7831 1.5180 1.1847 1.0775 4.1446 1.5259 1.4897 1.5939 3.8443 1.8554 3.3227 1.2974 1.3214 1.0845 1.2955 1.3350 1.2390 1.1582 1.0456 1.0822 1.0464 1.1896 1.3742 4.1841 8.3290 10.5442 10.4058 8.2593 1.0607 1.0615 1.0667 1.0616 1.0596 1.0969 1.0336 1.0327 1.0992 1.1014 1.1030 1.0953 1.1025 1.1021 1.1025 1.1012 1.0640 1.0819</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0004 0.0013 0.0013 0.0056 0.0087 0.0080 0.0084 0.0070 0.0068 0.0269 0.0330 0.0301 0.0368 0.0924 0.1707 0.0771 0.1754 0.2033 0.1979 0.3123 0.3166 0.2659 0.4947 0.5691 0.4032 0.6528 0.9472 0.2666 0.7189 0.7468 0.9375 0.3158 1.3096 0.6624 0.5246 0.8537 0.8906 2.4920 0.3853 3.6724 1.7040 0.5784 1.1535 1.1247 0.8140 2.1218 1.7386 1.8932 2.4963 1.6781 1.8949 1.3578 1.5552 1.6985 1.6572 2.4925 1.0211 0.9789 0.9817 1.5304 1.7040 1.5429 2.4268 1.2363 1.2543 4.5095 1.4465 1.1566 1.0601 4.1208 1.5485 1.5506 1.7488 4.2517 2.0706 3.7557 1.5352 1.5887 1.3220 1.6202 1.6791 1.5684 1.4748 1.3354 1.3930 1.3489 1.5396 1.7868 5.7546 12.2373 16.2388 16.8690 13.5472 5.4852 5.5164 5.6002 5.5862 5.6062 5.8420 5.5065 5.5202 5.9429 5.9932 6.0977 6.0958 6.2280 6.2573 6.3946 6.3914 7.7345 8.1947</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.0771 1.4466 0.3672 0.1353 0.2654 0.2565 0.5294 0.1599 0.4109 1.2066 2.7456 0.3969 1.4761 17.4450 1.6909 7.4805 2.1648 3.2124 0.3636 6.6240 13.5811 14.1418 0.0883 20.2704 2.6403 15.2600 23.3633 30.2345 11.9493 5.9196 15.4505 128.5889 0.6476 28.8781 71.9046 14.8543 10.8786 6.0851 13.5147 10.0985 0.5823 0.5121 2.6793 2.5714 4.9078 4.4654 13.1741 32.9291 42.3619 141.9079 60.1168 2.6665 29.0249 34.2823 16.5516 19.9610 4.4728 0.3031 0.0937 17.5411 30.3768 48.6761 5.5938 4.1173 1.0203 24.6275 21.5537 4.0773 2.8380 91.3921 13.0436 35.5851 15.6043 25.4965 35.3631 34.0413 31.2064 68.1197 26.1127 58.7737 61.1607 31.4167 7.2612 18.2830 5.2803 17.4839 20.0661 166.5021 41.5179 7.3628 566.6482 421.9030 218.4596 0.6791 39.9441 28.8037 5.2892 37.6048 3.0738 35.2955 28.0096 13.4001 25.6945 66.2280 23.0810 18.1040 17.3780 0.7387 0.4517 20.5176 63.9144</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 8 8 7 7 7 7 6 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 1 1 1</array>
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               <property>
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                        y3="-2.278899"
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                        z3="-1.749464"/>
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                        y3="-0.658929"
                        z3="-0.96862"/>
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                        y3="2.188669"
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                        z3="1.595739"/>
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                        z3="0.155767"/>
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                        z3="-1.266829"/>
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                        id="a30"
                        x3="-0.518456"
                        y3="2.255659"
                        z3="-0.885538"/>
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                        x3="4.889878"
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                        id="a32"
                        x3="3.90827"
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                        x3="7.207286"
                        y3="-2.172362"
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               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.16349999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18N4O4/c1-16-11-10(12(20)17(2)13(16)21)14-8(15-11)6-4-3-5-7-9(18)19/h14,18H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,9,15,10,17,12,21,13,14,16,18,5,7,6,8,3,4,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.2,19.1,20.1,21.1/rA:39O1O1OO1NNN2NCCCC3C3C3CC3CC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s7s10;s5;s6s7s13;s11;s1s8s13;s15;s2s6s8;s6;s8;s3s4s17;s9;s9;s10;s10;s11;s11;s15;s15;s5;s17;s17;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
