<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274851</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.01433"
                        y3="1.03282"
                        z3="-0.32068"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.01438"
                        y3="-1.03256"
                        z3="0.32075"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.93743"
                        y3="1.20098"
                        z3="0.15645"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.93736"
                        y3="-1.20109"
                        z3="-0.15636"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.44889"
                        y3="0.00011"
                        z3="0.00003"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.08042"
                        y3="-0.00012"
                        z3="0.00006"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.00713"
                        y3="2.34529"
                        z3="0.2746"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.0070"
                        y3="-2.34553"
                        z3="-0.27444"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.18651"
                        y3="0.0000"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.30325"
                        y3="-0.00004"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.88548"
                        y3="1.16691"
                        z3="-0.3540"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.88555"
                        y3="-1.16687"
                        z3="0.35408"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.96597"
                        y3="0.00008"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.28029"
                        y3="1.17053"
                        z3="-0.35521"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.28035"
                        y3="-1.17042"
                        z3="0.35528"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.33314"
                        y3="1.15705"
                        z3="0.14697"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.33306"
                        y3="-1.15725"
                        z3="-0.1469"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.33338"
                        y3="2.07455"
                        z3="-0.62068"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.33348"
                        y3="-2.07454"
                        z3="0.62076"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.84062"
                        y3="2.07167"
                        z3="-0.62754"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.84074"
                        y3="-2.07152"
                        z3="0.6276"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.50046"
                        y3="3.20156"
                        z3="0.43906"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.01413"
                        y3="2.35629"
                        z3="0.32566"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.5003"
                        y3="-3.2018"
                        z3="-0.43882"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.0140"
                        y3="-2.35659"
                        z3="-0.32539"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
               </bondArray>
               <formula concise="C9H8N6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.13529999999986</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/C9H8N6O2/c10-8-12-7(13-9(11)14-8)5-1-3-6(4-2-5)15(16)17/h1-4H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,9,13,10,16,17,7,8,3,4,6,5,1,2/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:25O1O1N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;;;;;s3s4s9;s9;s9;s5;s11s13;s12s13;s3s6s7;s4s6s8;s11;s12;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15335.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=000274851.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000274851</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 14.0030740 14.0030740 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 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="25">0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">5 5 10 16 10 17 13 16 17 16 22 23 17 24 25 10 11 12 14 18 15 19 14 15 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2203 1.2203 1.3671 1.3964 1.3671 1.3964 1.4829 1.3853 1.3853 1.372 1.0084 1.0083 1.372 1.0084 1.0083 1.4898 1.4056 1.4056 1.3948 1.0953 1.3948 1.0953 1.4023 1.4023 1.0955 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">10 10 1 1 2 16 16 16 22 17 17 24 10 10 11 3 3 4 9 9 14 9 9 15 5 5 14 11 11 13 12 12 13 3 3 6 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">16 17 2 13 13 17 22 23 23 24 25 25 11 12 12 4 9 9 14 18 18 15 19 19 14 15 15 13 20 20 13 21 21 6 7 7 6 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">115.7989 115.799 124.7877 117.6062 117.6062 114.7058 120.2466 120.3137 118.9621 120.2469 120.3139 118.9624 119.8229 119.8227 120.3544 124.7294 117.6356 117.635 119.9782 119.9083 120.1117 119.9781 119.9078 120.1122 119.2726 119.2723 121.455 119.1171 120.9189 119.964 119.1172 120.9194 119.9634 124.4827 117.5876 117.924 124.4827 117.5886 117.9229</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">16 16 10 10 17 17 10 10 1 1 2 2 17 17 16 16 22 22 23 23 24 24 25 25 11 11 12 12 10 10 12 12 10 10 11 11 9 9 18 18 9 9 19 19 5 5 15 15 5 5 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">10 10 16 16 10 10 17 17 13 13 13 13 16 16 17 17 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">4 9 6 7 3 9 6 8 14 15 14 15 3 7 4 8 3 6 3 6 4 6 4 6 3 4 3 4 14 18 14 18 15 19 15 19 13 20 13 20 13 21 13 21 11 20 11 20 12 21 12 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-0.1697 179.8292 0.3672 -178.7398 -0.1699 179.8312 0.3645 -178.7346 -0.3693 179.6307 179.6303 -0.3697 -0.1952 178.9091 -0.19 178.9063 -4.5255 176.3075 -176.5151 4.318 -4.5259 176.3146 -176.5225 4.3179 -24.2971 155.7019 155.7026 -24.2984 -179.9951 0.5028 0.0051 -179.497 -179.9945 0.5034 0.0052 -179.4968 -0.0101 -179.937 179.4909 -0.4359 -0.0102 -179.937 179.4908 -0.436 -179.9948 -0.0673 0.0051 179.9327 -179.995 -0.0674 0.0051 179.9326</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">127</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 7021 NPrTT= 36966 LenC2= 6083 LenP2D= 20401.</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= 186 RedAO= T EigKep= 5.54D-04 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 8 out of a maximum of 127</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="69">0.00534 0.00586 0.01579 0.01610 0.01701 0.01823 0.01849 0.01922 0.01952 0.02029 0.02061 0.02062 0.02062 0.02069 0.02081 0.02084 0.02089 0.02095 0.02119 0.02128 0.05254 0.09666 0.15042 0.15974 0.16000 0.16000 0.16000 0.16000 0.16002 0.16061 0.22000 0.22043 0.23455 0.24929 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25043 0.25574 0.28400 0.32996 0.33669 0.34181 0.34204 0.34209 0.34241 0.41401 0.41783 0.43487 0.44942 0.45166 0.45640 0.45946 0.46233 0.46245 0.46250 0.46269 0.46582 0.47829 0.48227 0.50369 0.50587 0.51187 0.52899 0.68880 0.95265</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.21226890D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00030801 0.00000005</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000021 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="117">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="117">2.44156 2.44156 2.58522 2.60771 2.58522 2.60771 2.80402 2.59013 2.59013 2.58549 1.92147 1.92167 2.58549 1.92147 1.92167 2.81503 2.68398 2.68398 2.65706 2.06584 2.65706 2.06584 2.67073 2.67073 2.06532 2.06532 2.00346 2.00346 2.16291 2.06014 2.06014 1.99248 2.07835 2.08286 2.12198 2.07835 2.08286 2.12198 2.09630 2.09630 2.09059 2.18399 2.04960 2.04960 2.10219 2.06472 2.11628 2.10219 2.06472 2.11628 2.07569 2.07569 2.13180 2.06980 2.12872 2.08467 2.06980 2.12872 2.08467 2.19149 2.04082 2.05087 2.19149 2.04082 2.05087 -0.00017 3.14143 0.00036 -3.14122 -0.00016 3.14142 0.00035 -3.14120 -0.00096 3.14063 3.14069 -0.00090 -0.00020 3.14138 -0.00019 3.14137 0.00013 -3.14145 -3.14153 0.00008 0.00012 -3.14144 -3.14154 0.00008 0.00079 -3.14080 -3.14081 0.00079 3.14148 -0.00007 -0.00012 3.14152 3.14148 -0.00007 -0.00012 3.14152 0.00023 -3.14144 -3.14141 0.00011 0.00023 -3.14144 -3.14141 0.00011 3.14148 -0.00004 -0.00011 3.14155 3.14148 -0.00004 -0.00011 3.14155</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="117">0.00000 0.00000 0.00002 -0.00005 0.00002 -0.00005 0.00008 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00009 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="117">0.00007 0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00011 0.00005 0.00005 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00004 0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00008 -0.00008 -0.00015 -0.00015 0.00002 -0.00004 0.00002 -0.00004 0.00007 0.00013 -0.00013 -0.00007 0.00008 0.00013 -0.00013 -0.00007 0.00074 0.00074 0.00074 0.00074 0.00001 -0.00008 0.00001 -0.00008 0.00001 -0.00008 0.00001 -0.00008 -0.00001 0.00000 0.00007 0.00009 -0.00001 0.00000 0.00007 0.00009 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="117">-0.00006 -0.00006 0.00004 -0.00009 0.00004 -0.00009 0.00024 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 -0.00018 0.00009 0.00009 0.00001 0.00005 -0.00006 0.00000 0.00005 -0.00006 0.00000 0.00004 0.00004 -0.00008 0.00002 -0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00002 0.00003 -0.00005 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00006 0.00045 0.00045 0.00047 0.00047 0.00000 0.00004 -0.00002 0.00007 -0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00007 0.00003 -0.00005 -0.00033 -0.00034 -0.00033 -0.00034 0.00009 0.00005 0.00009 0.00005 0.00009 0.00005 0.00009 0.00005 -0.00017 -0.00017 -0.00013 -0.00014 -0.00017 -0.00017 -0.00013 -0.00014 0.00008 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="117">0.00001 0.00001 0.00004 -0.00010 0.00004 -0.00010 0.00019 0.00003 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00001 -0.00001 -0.00029 0.00014 0.00014 0.00004 0.00004 -0.00008 0.00003 0.00004 -0.00008 0.00003 0.00003 0.00003 -0.00007 0.00002 -0.00001 -0.00001 0.00004 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00003 0.00003 -0.00006 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00006 0.00008 -0.00002 -0.00006 0.00008 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00038 0.00038 0.00032 0.00032 0.00002 -0.00001 0.00000 0.00002 0.00007 0.00009 -0.00013 -0.00010 0.00009 0.00007 -0.00010 -0.00012 0.00042 0.00040 0.00042 0.00040 0.00009 -0.00003 0.00009 -0.00003 0.00010 -0.00003 0.00010 -0.00003 -0.00018 -0.00018 -0.00006 -0.00005 -0.00018 -0.00018 -0.00006 -0.00005 0.00009 0.00008 0.00009 0.00008 0.00009 0.00009 0.00009 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="117">2.44157 2.44157 2.58526 2.60761 2.58526 2.60761 2.80421 2.59016 2.59016 2.58549 1.92147 1.92165 2.58549 1.92147 1.92165 2.81500 2.68397 2.68397 2.65710 2.06583 2.65710 2.06583 2.67074 2.67074 2.06527 2.06527 2.00345 2.00345 2.16263 2.06028 2.06028 1.99251 2.07839 2.08278 2.12201 2.07839 2.08278 2.12201 2.09633 2.09633 2.09052 2.18401 2.04959 2.04959 2.10223 2.06464 2.11632 2.10223 2.06464 2.11632 2.07572 2.07572 2.13175 2.06982 2.12869 2.08467 2.06982 2.12869 2.08467 2.19147 2.04077 2.05095 2.19147 2.04077 2.05095 -0.00015 3.14143 0.00033 -3.14122 -0.00016 3.14145 0.00034 -3.14124 -0.00058 3.14101 3.14100 -0.00059 -0.00017 3.14137 -0.00019 3.14139 0.00019 -3.14136 3.14152 -0.00003 0.00020 -3.14137 3.14154 -0.00004 0.00120 -3.14040 -3.14039 0.00119 3.14157 -0.00010 -0.00002 3.14149 3.14157 -0.00010 -0.00002 3.14149 0.00004 3.14157 -3.14147 0.00005 0.00004 3.14157 -3.14147 0.00006 3.14157 0.00004 -0.00002 -3.14155 3.14157 0.00004 -0.00002 -3.14155</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">0.000085 0.000016 0.001156 0.000308</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">-5.035136e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">5 5 10 16 10 17 13 16 17 16 22 23 17 24 25 10 11 12 14 18 15 19 14 15 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.292 1.292 1.368 1.3799 1.368 1.3799 1.4838 1.3706 1.3706 1.3682 1.0168 1.0169 1.3682 1.0168 1.0169 1.4897 1.4203 1.4203 1.4061 1.0932 1.4061 1.0932 1.4133 1.4133 1.0929 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">10 10 1 1 2 16 16 16 22 17 17 24 10 10 11 3 3 4 9 9 14 9 9 15 5 5 14 11 11 13 12 12 13 3 3 6 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">16 17 2 13 13 17 22 23 23 24 25 25 11 12 12 4 9 9 14 18 18 15 19 19 14 15 15 13 20 20 13 21 21 6 7 7 6 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">114.7898 114.7898 123.9258 118.0371 118.0371 114.1604 119.0804 119.3391 121.5805 119.0804 119.339 121.5805 120.109 120.109 119.782 125.1335 117.4333 117.4332 120.4466 118.2996 121.2539 120.4466 118.2996 121.2539 118.9283 118.9283 122.1434 118.5907 121.9667 119.4426 118.5907 121.9667 119.4426 125.5632 116.9306 117.5062 125.5632 116.9306 117.5062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">16 16 10 10 17 17 10 10 1 1 2 2 17 17 16 16 22 22 23 23 24 24 25 25 11 11 12 12 10 10 12 12 10 10 11 11 9 9 18 18 9 9 19 19 5 5 15 15 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 10 16 16 10 10 17 17 13 13 13 13 16 16 17 17 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">4 9 6 7 3 9 6 8 14 15 14 15 3 7 4 8 3 6 3 6 4 6 4 6 3 4 3 4 14 18 14 18 15 19 15 19 13 20 13 20 13 21 13 21 11 20 11 20 12 21 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-0.0096 179.9909 0.0208 -179.9784 -0.0091 179.9904 0.0203 -179.9776 -0.0551 179.945 179.9481 -0.0518 -0.0113 179.9879 -0.0108 179.9871 0.0073 -179.9919 180.0035 0.0043 0.0068 -179.9913 180.0029 0.0048 0.045 -179.9546 -179.955 0.0454 179.9933 -0.004 -0.0067 179.996 179.9933 -0.0041 -0.0067 179.9959 0.0131 180.0088 -179.9896 0.0061 0.0131 180.0088 -179.9897 0.006 179.9935 -0.0023 -0.0066 -180.0023 179.9934 -0.0024 -0.0065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.014329"
                                 y3="1.032817"
                                 z3="-0.320679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.01438"
                                 y3="-1.032564"
                                 z3="0.320746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.937425"
                                 y3="1.200976"
                                 z3="0.156451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.937358"
                                 y3="-1.201094"
                                 z3="-0.156361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.448893"
                                 y3="0.000112"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.080417"
                                 y3="-0.000121"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.00713"
                                 y3="2.345289"
                                 z3="0.274604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.007001"
                                 y3="-2.345529"
                                 z3="-0.27444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.186505"
                                 y3="0.000003"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.303253"
                                 y3="-0.000036"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.885481"
                                 y3="1.166905"
                                 z3="-0.354001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.885548"
                                 y3="-1.166868"
                                 z3="0.35408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.965971"
                                 y3="0.000076"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.280288"
                                 y3="1.170529"
                                 z3="-0.355207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.280349"
                                 y3="-1.170418"
                                 z3="0.355278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.333137"
                                 y3="1.157045"
                                 z3="0.146966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.33306"
                                 y3="-1.157245"
                                 z3="-0.1469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.333376"
                                 y3="2.074549"
                                 z3="-0.620677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.333484"
                                 y3="-2.074537"
                                 z3="0.620756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.840624"
                                 y3="2.071668"
                                 z3="-0.627537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.840742"
                                 y3="-2.071522"
                                 z3="0.627603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.50046"
                                 y3="3.201565"
                                 z3="0.43906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.014126"
                                 y3="2.356289"
                                 z3="0.325657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.500299"
                                 y3="-3.2018"
                                 z3="-0.438818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.014002"
                                 y3="-2.356589"
                                 z3="-0.325392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H8N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.13529999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8N6O2/c10-8-12-7(13-9(11)14-8)5-1-3-6(4-2-5)15(16)17/h1-4H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,9,13,10,16,17,7,8,3,4,6,5,1,2/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:25O1O1N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;;;;;s3s4s9;s9;s9;s5;s11s13;s12s13;s3s6s7;s4s6s8;s11;s12;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.162689 0.000000 6.970137 7.303649 0.000000 7.303651 6.970129 2.422353 0.000000 1.220267 1.220268 6.500123 6.500120 0.000000 9.158834 9.158827 2.461607 2.461606 8.529310 0.000000 9.135845 9.633258 2.367930 4.128743 8.779497 2.362561 0.000000 9.633263 9.135833 4.128742 2.367931 8.779494 2.362557 4.722841 0.000000 4.947469 4.947466 2.444970 2.444972 4.262388 4.266922 4.812725 4.812728 0.000000 6.409485 6.409481 1.367137 1.367148 5.752146 2.777164 3.589830 3.589838 1.489758 0.000000 4.131159 4.726601 2.868888 3.689838 3.766251 5.113458 5.071625 6.023280 1.405551 2.505526 0.000000 4.726600 4.131150 3.689840 2.868888 3.766248 5.113457 6.023277 5.071619 1.405558 2.505530 2.438827 0.000000 2.316286 2.316286 5.050735 5.050733 1.482922 7.046388 7.362034 7.362033 2.779466 4.269224 2.411487 2.411487 0.000000 2.737725 3.575722 4.248744 4.842796 2.489763 6.477283 6.427157 7.204109 2.424925 3.786581 1.394812 2.812794 1.402254 0.000000 3.575725 2.737722 4.842795 4.248737 2.489764 6.477277 7.204103 6.427146 2.424925 3.786579 2.812794 1.394806 1.402260 2.446390 0.000000 8.361478 8.631664 1.396435 2.756996 7.868931 1.385295 1.372036 3.591615 3.707858 2.341121 4.248271 4.820868 6.406163 5.635858 6.080436 0.000000 8.631655 8.361459 2.756996 1.396423 7.868917 1.385307 3.591626 1.372036 3.707850 2.341120 4.820856 4.248262 6.406151 6.080428 5.635842 2.332873 0.000000 4.804844 5.696686 2.554133 4.012687 4.650381 4.916415 4.440137 6.204502 2.170392 2.714362 1.095333 3.429552 3.408706 2.162913 3.908069 3.856735 4.910368 0.000000 5.696688 4.804841 4.012679 2.554122 4.650383 4.916400 6.204483 4.440115 2.170393 2.714357 3.429548 1.095333 3.408710 3.908069 2.162913 4.910367 3.856717 4.330828 0.000000 2.428655 3.906496 4.919603 5.810515 2.696612 7.251689 6.912341 8.156364 3.424908 4.675205 2.171636 3.908198 2.168190 1.095533 3.433796 6.289015 6.983643 2.507259 5.003499 0.000000 3.906487 2.428641 5.810517 4.919602 2.696602 7.251687 8.156358 6.912333 3.424912 4.675208 3.908197 2.171635 2.168189 3.433791 1.095532 6.983655 6.289005 5.003498 2.507269 4.329134 0.000000 8.819428 9.510223 2.554467 4.709694 8.581041 3.283271 1.008449 5.615685 4.902698 3.907774 4.899517 6.190920 7.228901 6.178431 7.248380 2.072047 4.401204 4.134187 6.524522 6.528678 8.249354 0.000000 10.136037 10.585617 3.290816 4.727982 9.757373 2.555484 1.008349 4.845772 5.718800 4.407819 6.056561 6.871652 8.327047 7.421461 8.102339 2.072641 3.923546 5.437895 6.950988 7.917492 9.021953 1.737394 0.000000 9.510249 8.819426 4.709709 2.554484 8.581054 3.283275 5.615696 1.008448 4.902720 3.907801 6.190949 4.899519 7.228917 7.248409 6.178430 4.401206 2.072050 6.524569 4.134164 8.249387 6.528674 6.463262 5.811063 0.000000 10.585628 10.136024 4.727977 3.290817 9.757373 2.555472 4.845765 1.008350 5.718803 4.407824 6.871661 6.056551 8.327049 8.102353 7.421447 3.923526 2.072644 6.951016 5.437863 9.021968 7.917479 5.811047 4.757634 1.737396 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2949732 0.2011449 0.1758921</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-14.01055 -14.00663 -14.00662 -10.02772 -10.02771 -9.99266 -9.96674 -9.93880 -9.93094 -9.93092 -9.92548 -9.92546 -1.16955 -0.99912 -0.95113 -0.88713 -0.86220 -0.82042 -0.80891 -0.79378 -0.74591 -0.70504 -0.66467 -0.61996 -0.60382 -0.57511 -0.54366 -0.53965 -0.52361 -0.49991 -0.49934 -0.48730 -0.46667 -0.44675 -0.44053 -0.43770 -0.42302 -0.41352 -0.41160 -0.39736 -0.36032 -0.35389 -0.34719 -0.32590 -0.31828 -0.31696 -0.27407 -0.25715 -0.25258 -0.25096 -0.23934 -0.23243 -0.22383 -0.22097 -0.21930</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.12440 -0.07934 -0.05864 -0.04969 -0.01805 0.05507 0.05914 0.06138 0.07400 0.09521 0.09855 0.10610 0.12222 0.13959 0.14286 0.14516 0.15787 0.16113 0.17843 0.17963 0.19772 0.20436 0.22695 0.22829 0.25049 0.25306 0.25585 0.25933 0.27202 0.27507 0.29979 0.30651 0.30982 0.31318 0.31865 0.31892 0.32748 0.32855 0.33824 0.35488 0.35963 0.36299 0.37416 0.37718 0.38745 0.39766 0.40387 0.41366 0.42264 0.42483 0.43053 0.44113 0.46001 0.47783 0.49120 0.49375 0.50382 0.52315 0.52584 0.53340 0.55368 0.55614 0.56671 0.57787 0.59488 0.61886 0.62771 0.63551 0.63701 0.65828 0.67429 0.68544 0.69118 0.70729 0.73255 0.73742 0.74119 0.74921 0.78266 0.81624 0.82658 0.84803 0.87373 0.87694 0.88924 0.90125 0.91691 0.92283 0.92612 0.95164 0.99582 1.04146 1.05490 1.05787 1.07128 1.14205 1.14715 1.19455 1.24100 1.26158 1.33408 1.35164 1.35799 1.37191 1.42965 1.45783 1.50363 1.56900 1.80403 22.26919 22.41260 22.43095 22.50188 22.55631 22.58368 22.66243 22.71254 22.77552 31.33859 31.42887 31.44065 31.49257 31.51684 31.56832 41.47273 41.59744</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.304956"
                                 y3="2.159298"
                                 z3="-0.048826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.305076"
                                 y3="-2.159297"
                                 z3="0.048923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.856811"
                                 y3="2.16705"
                                 z3="-0.048652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.856932"
                                 y3="-2.166907"
                                 z3="0.048734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.479608"
                                 y3="3.207879"
                                 z3="-0.075932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.025418"
                                 y3="2.335516"
                                 z3="-0.055338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.479429"
                                 y3="-3.208088"
                                 z3="0.076099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.025287"
                                 y3="-2.33581"
                                 z3="0.055529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H8N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.13529999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8N6O2/c10-8-12-7(13-9(11)14-8)5-1-3-6(4-2-5)15(16)17/h1-4H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,9,13,10,16,17,7,8,3,4,6,5,1,2/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:25O1O1N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;;;;;s3s4s9;s9;s9;s5;s11s13;s12s13;s3s6s7;s4s6s8;s11;s12;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.280781 0.000000 7.013594 7.397913 0.000000 7.397914 7.013590 2.428401 0.000000 1.292018 1.292018 6.519956 6.519956 0.000000 9.207465 9.207463 2.446010 2.446010 8.529265 0.000000 9.146019 9.712153 2.342298 4.105321 8.777433 2.341526 0.000000 9.712154 9.146015 4.105321 2.342298 8.777432 2.341526 4.680981 0.000000 5.024405 5.024403 2.443026 2.443026 4.285972 4.243294 4.785119 4.785119 0.000000 6.484001 6.483999 1.368039 1.368039 5.775623 2.753642 3.561154 3.561154 1.489652 0.000000 4.181721 4.805351 2.832453 3.740342 3.778809 5.105819 5.011052 6.050895 1.420300 2.521712 0.000000 4.805351 4.181718 3.740342 2.832453 3.778808 5.105819 6.050895 5.011052 1.420300 2.521712 2.457325 0.000000 2.381873 2.381872 5.069624 5.069624 1.483826 7.045440 7.357976 7.357976 2.802146 4.291798 2.424104 2.424104 0.000000 2.776440 3.653905 4.238506 4.896175 2.495576 6.480947 6.388220 7.238065 2.453192 3.814304 1.406053 2.838335 1.413289 0.000000 3.653905 2.776437 4.896175 4.238505 2.495575 6.480947 7.238065 6.388219 2.453192 3.814304 2.838335 1.406053 1.413289 2.473894 0.000000 8.391685 8.698774 1.379942 2.737201 7.868942 1.370638 1.368182 3.555755 3.682743 2.314920 4.211614 4.836556 6.404738 5.617583 6.103273 0.000000 8.698776 8.391681 2.737201 1.379942 7.868941 1.370638 3.555756 1.368182 3.682742 2.314920 4.836556 4.211613 6.404738 6.103273 5.617582 2.301115 0.000000 4.861559 5.786798 2.449626 4.060865 4.674999 4.886364 4.317255 6.233708 2.164371 2.705568 1.093193 3.436565 3.428263 2.183354 3.931096 3.775613 4.918879 0.000000 5.786798 4.861556 4.060865 2.449625 4.674999 4.886363 6.233707 4.317254 2.164370 2.705568 3.436565 1.093193 3.428263 3.931096 2.183354 4.918879 3.775612 4.319701 0.000000 2.429426 3.973588 4.905125 5.881113 2.690722 7.265798 6.867508 8.213095 3.455897 4.709732 2.190571 3.930806 2.170339 1.092920 3.452380 6.273049 7.023289 2.551867 5.023758 0.000000 3.973588 2.429422 5.881113 4.905124 2.690721 7.265797 8.213095 6.867506 3.455897 4.709732 3.930806 2.190571 2.170340 3.452380 1.092920 7.023288 6.273048 5.023758 2.551867 4.335051 0.000000 8.784997 9.581944 2.510731 4.678534 8.555285 3.264234 1.016800 5.574526 4.856023 3.865395 4.786084 6.219094 7.201326 6.091265 7.278762 2.063521 4.361897 3.927237 6.568562 6.421393 8.309971 0.000000 10.154507 10.666360 3.269240 4.694143 9.760279 2.521053 1.016904 4.786089 5.692126 4.376655 6.006070 6.896019 8.327168 7.391294 8.135775 2.066261 3.875786 5.333290 6.973405 7.884032 9.078220 1.775097 0.000000 9.581945 8.784993 4.678535 2.510732 8.555285 3.264234 5.574526 1.016800 4.856024 3.865396 6.219094 4.786084 7.201326 7.278762 6.091265 4.361897 2.063521 6.568563 3.927236 8.309971 6.421392 6.417768 5.756640 0.000000 10.666361 10.154504 4.694143 3.269240 9.760278 2.521052 4.786088 1.016904 5.692126 4.376655 6.896018 6.006070 8.327168 8.135774 7.391293 3.875786 2.066261 6.973405 5.333289 9.078220 7.884031 5.756639 4.672641 1.775097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2903559 0.2009476 0.1738707</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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 7021 NPrTT= 36966 LenC2= 6071 LenP2D= 20375.</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= 186 RedAO= T EigKep= 5.42D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25.</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">-825.252979150271</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.393459058710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140479908439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.610421635121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216962576410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.618425804832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008004169712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.636127348158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017701543325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.638082556747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001955208589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.638357510315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000274953567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.638363836319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006326004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.638367742448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003906130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.638305978279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000061764169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.638306089772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.638306110297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.638306179627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.638306194999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.638306196692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.638306196702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.638306196740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-825.638306197</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.224990552879e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.117373443860e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.374847227930e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=154626264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124620 IEndB=      124620 NGot=   939524096 MDV=   788167341</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167341 LenY=   788132304</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.03882858e+00 -9.99696396e-05 1.23450223e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042778089 0.082610755 -0.025603600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042781981 -0.082608284 0.025603153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010370103 0.007222773 -0.000501083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010363789 -0.007219569 0.000497752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071041730 -0.000001827 0.000000617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005969254 -0.000001504 -0.000005661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004379016 -0.007467372 0.001201239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004378944 0.007467732 -0.001204732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016718861 -0.000003483 0.000002426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010563173 -0.000004238 -0.000004241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003242576 0.009849839 -0.001229806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003248285 -0.009846537 0.001228732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006919540 -0.000002816 0.000000625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008742030 0.010337820 -0.003306195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008747769 -0.010334234 0.003304915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008802784 -0.013569841 -0.003772416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008794320 0.013571926 0.003789875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001243128 -0.002356491 0.001002593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001242651 0.002356167 -0.001002399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000435789 -0.001969704 0.000343252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000435398 0.001968914 -0.000343017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007679414 0.004872194 0.000152360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008325767 -0.003680363 -0.000987976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007679807 -0.004872303 -0.000153267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008324991 0.003680445 0.000986855</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.082610755</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018665495</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">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">-825.654926867062</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.655018987005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092119943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.655019263902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654992561637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026702265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654991268244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001293393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654993041238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001772994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654992713998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000327240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654993062622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000348624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654993078620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654993078911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654993078978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654993078979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-825.654993079</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.220443709525e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.107938191618e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.370459995495e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=154626264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124620 IEndB=      124620 NGot=   939524096 MDV=   788167341</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167341 LenY=   788132304</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.220443709525D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1353.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  9 13:25:33 2018</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N N N N N C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.186114 -0.186114 -0.125535 -0.125531 0.038350 -0.118164 -0.572771 -0.572773 0.348798 0.023264 -0.335325 -0.335318 0.351249 -0.368446 -0.368446 0.033897 0.033896 0.277218 0.277218 0.282916 0.282917 0.336741 0.335666 0.336740 0.335668</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">
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                           <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>
                        </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="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">1.13276 0.85882 0.99133 0.93027 1.26967 0.97732 1.03859 0.39782 0.24060 0.37157 1.13276 0.85882 0.99133 0.93027 1.26965 0.97734 1.03859 0.39780 0.24061 0.37158 1.15969 0.83034 0.88046 0.74286 0.95162 1.07755 0.91813 0.01643 0.22797 0.32183 1.15969 0.83034 0.88046 0.74286 0.95164 1.07754 0.91813 0.01645 0.22796 0.32183 1.15967 0.83046 0.89517 0.64729 1.00699 0.94051 0.95904 0.17769 0.04466 0.31352 1.15967 0.83044 0.88078 0.71859 1.11797 0.90001 0.93886 0.30565 -0.06588 0.32415 1.15907 0.83134 0.82476 0.72001 0.99454 0.96901 1.19208 0.18326 0.18151 0.52266 1.15907 0.83134 0.82476 0.72001 0.99455 0.96901 1.19208 0.18326 0.18151 0.52266 1.17439 0.81379 0.75960 0.48622 0.90350 0.93204 0.75779 -0.08435 -0.27805 0.21507 1.17445 0.81395 0.78265 0.34635 0.93250 0.86027 0.74681 -0.06820 0.15405 0.21440 1.17439 0.81397 0.75395 0.57629 0.92641 0.95038 0.73352 0.03338 0.14789 0.21961 1.17439 0.81397 0.75395 0.57629 0.92641 0.95038 0.73352 0.03337 0.14790 0.21961 1.17442 0.81398 0.77089 0.36127 0.76850 0.96188 0.83553 -0.06857 -0.22915 0.22455 1.17438 0.81402 0.75351 0.56945 0.93575 0.93857 0.74173 0.09775 0.11923 0.22031 1.17438 0.81402 0.75351 0.56945 0.93575 0.93856 0.74173 0.09776 0.11922 0.22031 1.17444 0.81427 0.78653 0.21705 0.88394 0.87369 0.77043 0.20470 0.06077 0.18404 1.17444 0.81427 0.78653 0.21705 0.88394 0.87369 0.77043 0.20471 0.06076 0.18404 0.50899 0.20522 0.50899 0.20522 0.50683 0.20784 0.50683 0.20784 0.48710 0.17537 0.48741 0.17512 0.48710 0.17537 0.48741 0.17512</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N N N N N C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.208770 -0.208770 -0.126912 -0.126912 0.025004 -0.110252 -0.578232 -0.578232 0.319997 0.042771 -0.329786 -0.329786 0.386692 -0.364675 -0.364676 0.030142 0.030142 0.285791 0.285791 0.285332 0.285332 0.337530 0.337475 0.337530 0.337476</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.22286847e+00 -8.74350094e-05 5.52411842e-05</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">-8.1917 -0.0002 0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1917</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.4489 -77.5474 -100.1467</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0008 -0.0002 -0.5279</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.7346 18.1669 -4.4323 -0.0008 -0.0002 -0.5279</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-305.4893 -0.0044 -0.0157 -77.1026 -0.0031 -0.0013 16.2839 0.0012 -0.0028 2.2382</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6630.0206 -800.7574 -100.0521 -0.1071 0.0111 -0.0496 3.5172 0.0223 12.7733 -888.9486 -1042.6129 -215.6235 -3.7044 -0.0012 -0.0226</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">-825.6549931</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.816E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.744E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.2113333,13.5066462,-3.2953129,-0.0006016,-0.0001676,-0.3924555</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H8N6O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.2228685 -0.0000874 0.0000552</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="5.05845251"
                        y3="1.14020833"
                        z3="-0.02669847">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000044867 -0.000027139 0.000005736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000045048 0.000027203 -0.000000777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000053549 0.000022579 -0.000005089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000053484 -0.000022639 0.000003839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013354 -0.000000129 -0.000007118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005406 -0.000000059 -0.000000705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011127 0.000020936 0.000005749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011147 -0.000020943 -0.000006450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000044317 0.000000048 -0.000000164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000026468 0.000000009 0.000000752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000507 -0.000002654 0.000013452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000574 0.000002595 -0.000013876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000045428 0.000000106 0.000001920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000017228 0.000011160 -0.000003839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017159 -0.000011229 0.000004416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000026431 0.000014383 0.000003059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000026310 -0.000014239 -0.000000702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006940 -0.000006146 0.000001413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006945 0.000006156 -0.000001434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011900 -0.000013675 -0.000002918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011906 0.000013706 0.000002905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001589 0.000001774 -0.000000246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009361 -0.000008818 -0.000001295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001574 -0.000001790 0.000000166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009354 0.000008805 0.000001205</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.05851331"
                        y3="-1.13994779"
                        z3="0.02670636"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.95475466"
                        y3="1.21380587"
                        z3="-0.0283359"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.95468657"
                        y3="-1.21393049"
                        z3="0.02845466"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.45117862"
                        y3="0.00011478"
                        z3="0.00003674"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.07808671"
                        y3="-0.00012147"
                        z3="0.00007589"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.00852193"
                        y3="2.33971531"
                        z3="-0.0553328"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.00839095"
                        y3="-2.33995384"
                        z3="0.05549988"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.16520705"
                        y3="-0.00000333"
                        z3="0.00004872"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.32444479"
                        y3="-0.00004473"
                        z3="0.00005285"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.87766096"
                        y3="1.22836541"
                        z3="-0.02771742"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.87772939"
                        y3="-1.22833234"
                        z3="0.02781127"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.96735281"
                        y3="0.00007443"
                        z3="0.00004002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.28368936"
                        y3="1.23668961"
                        z3="-0.02776748"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.28375821"
                        y3="-1.23657861"
                        z3="0.02785237"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.33322631"
                        y3="1.15013712"
                        z3="-0.02704314"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3331616"
                        y3="-1.15033874"
                        z3="0.0271801"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.30495626"
                        y3="2.15929794"
                        z3="-0.04882588"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.30507637"
                        y3="-2.15929656"
                        z3="0.04892337"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.85681138"
                        y3="2.16704981"
                        z3="-0.04865242"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.85693161"
                        y3="-2.16690725"
                        z3="0.0487342"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.47960842"
                        y3="3.20787911"
                        z3="-0.07593238"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.0254177"
                        y3="2.33551562"
                        z3="-0.05533796"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.47942924"
                        y3="-3.20808826"
                        z3="0.07609921"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.02528694"
                        y3="-2.33580994"
                        z3="0.05552921"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.13529999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H8N6O2/c10-8-12-7(13-9(11)14-8)5-1-3-6(4-2-5)15(16)17/h1-4H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,9,13,10,16,17,7,8,3,4,6,5,1,2/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:25O1O1N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;;;;;s3s4s9;s9;s9;s5;s11s13;s12s13;s3s6s7;s4s6s8;s11;s12;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274851</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H8N6O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.05845"
                        y3="1.14021"
                        z3="-0.0267"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.05851"
                        y3="-1.13995"
                        z3="0.02671"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.95476"
                        y3="1.21381"
                        z3="-0.02834"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.95469"
                        y3="-1.21393"
                        z3="0.02846"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.45118"
                        y3="0.00012"
                        z3="0.00004"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.07809"
                        y3="-0.00012"
                        z3="0.00008"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.00852"
                        y3="2.33971"
                        z3="-0.05533"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.00839"
                        y3="-2.33995"
                        z3="0.0555"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.16521"
                        y3="0.0000"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.32445"
                        y3="-0.00005"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.87766"
                        y3="1.22837"
                        z3="-0.02772"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.87773"
                        y3="-1.22833"
                        z3="0.02781"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.96735"
                        y3="0.00007"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.28369"
                        y3="1.23669"
                        z3="-0.02777"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.28376"
                        y3="-1.23658"
                        z3="0.02785"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.33323"
                        y3="1.15014"
                        z3="-0.02704"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.33316"
                        y3="-1.15034"
                        z3="0.02718"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.30496"
                        y3="2.1593"
                        z3="-0.04883"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.30508"
                        y3="-2.1593"
                        z3="0.04892"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.85681"
                        y3="2.16705"
                        z3="-0.04865"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.85693"
                        y3="-2.16691"
                        z3="0.04873"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.47961"
                        y3="3.20788"
                        z3="-0.07593"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.02542"
                        y3="2.33552"
                        z3="-0.05534"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.47943"
                        y3="-3.20809"
                        z3="0.0761"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.02529"
                        y3="-2.33581"
                        z3="0.05553"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
               </bondArray>
               <formula concise="C9H8N6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.13529999999986</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/C9H8N6O2/c10-8-12-7(13-9(11)14-8)5-1-3-6(4-2-5)15(16)17/h1-4H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,9,13,10,16,17,7,8,3,4,6,5,1,2/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:25O1O1N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;;;;;s3s4s9;s9;s9;s5;s11s13;s12s13;s3s6s7;s4s6s8;s11;s12;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15853.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=000274851-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000274851</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 14.0030740 14.0030740 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 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="25">0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000054 0.000018 0.003482 0.001010</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.383669e-08</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">1089.7788292985</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="5.058453"
                                 y3="1.140208"
                                 z3="-0.026698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.058513"
                                 y3="-1.139948"
                                 z3="0.026706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.954755"
                                 y3="1.213806"
                                 z3="-0.028336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.954687"
                                 y3="-1.21393"
                                 z3="0.028455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.451179"
                                 y3="0.000115"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.078087"
                                 y3="-0.000121"
                                 z3="0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.008522"
                                 y3="2.339715"
                                 z3="-0.055333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.008391"
                                 y3="-2.339954"
                                 z3="0.0555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.165207"
                                 y3="-0.000003"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.324445"
                                 y3="-0.000045"
                                 z3="0.000053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.877661"
                                 y3="1.228365"
                                 z3="-0.027717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.877729"
                                 y3="-1.228332"
                                 z3="0.027811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.967353"
                                 y3="0.000074"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.283689"
                                 y3="1.23669"
                                 z3="-0.027767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.283758"
                                 y3="-1.236579"
                                 z3="0.027852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.333226"
                                 y3="1.150137"
                                 z3="-0.027043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.333162"
                                 y3="-1.150339"
                                 z3="0.02718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.304956"
                                 y3="2.159298"
                                 z3="-0.048826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.305076"
                                 y3="-2.159297"
                                 z3="0.048923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.856811"
                                 y3="2.16705"
                                 z3="-0.048652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.856932"
                                 y3="-2.166907"
                                 z3="0.048734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.479608"
                                 y3="3.207879"
                                 z3="-0.075932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.025418"
                                 y3="2.335516"
                                 z3="-0.055338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.479429"
                                 y3="-3.208088"
                                 z3="0.076099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.025287"
                                 y3="-2.33581"
                                 z3="0.055529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H8N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.13529999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8N6O2/c10-8-12-7(13-9(11)14-8)5-1-3-6(4-2-5)15(16)17/h1-4H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,9,13,10,16,17,7,8,3,4,6,5,1,2/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:25O1O1N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;;;;;s3s4s9;s9;s9;s5;s11s13;s12s13;s3s6s7;s4s6s8;s11;s12;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.280781 0.000000 7.013594 7.397913 0.000000 7.397915 7.013590 2.428400 0.000000 1.292017 1.292018 6.519957 6.519956 0.000000 9.207466 9.207463 2.446010 2.446010 8.529266 0.000000 9.146019 9.712153 2.342298 4.105320 8.777433 2.341526 0.000000 9.712154 9.146015 4.105321 2.342298 8.777433 2.341527 4.680981 0.000000 5.024406 5.024403 2.443026 2.443026 4.285972 4.243294 4.785119 4.785119 0.000000 6.484002 6.483999 1.368039 1.368038 5.775624 2.753642 3.561153 3.561154 1.489652 0.000000 4.181721 4.805350 2.832453 3.740342 3.778809 5.105819 5.011052 6.050895 1.420299 2.521712 0.000000 4.805352 4.181718 3.740342 2.832453 3.778809 5.105819 6.050894 5.011052 1.420299 2.521712 2.457324 0.000000 2.381873 2.381871 5.069625 5.069624 1.483826 7.045440 7.357977 7.357976 2.802146 4.291798 2.424104 2.424104 0.000000 2.776441 3.653905 4.238506 4.896175 2.495577 6.480947 6.388219 7.238065 2.453192 3.814304 1.406053 2.838335 1.413290 0.000000 3.653905 2.776437 4.896176 4.238506 2.495576 6.480947 7.238065 6.388219 2.453192 3.814304 2.838335 1.406053 1.413289 2.473894 0.000000 8.391685 8.698774 1.379941 2.737200 7.868942 1.370637 1.368182 3.555755 3.682742 2.314920 4.211614 4.836555 6.404738 5.617582 6.103273 0.000000 8.698776 8.391681 2.737201 1.379942 7.868942 1.370638 3.555755 1.368181 3.682743 2.314920 4.836556 4.211613 6.404739 6.103273 5.617582 2.301115 0.000000 4.861560 5.786798 2.449626 4.060865 4.675000 4.886363 4.317254 6.233708 2.164370 2.705568 1.093194 3.436565 3.428264 2.183354 3.931096 3.775612 4.918880 0.000000 5.786799 4.861556 4.060866 2.449626 4.674999 4.886363 6.233707 4.317253 2.164371 2.705568 3.436565 1.093194 3.428264 3.931096 2.183354 4.918878 3.775612 4.319701 0.000000 2.429427 3.973589 4.905125 5.881113 2.690722 7.265798 6.867507 8.213095 3.455897 4.709732 2.190571 3.930805 2.170340 1.092920 3.452381 6.273048 7.023289 2.551867 5.023759 0.000000 3.973587 2.429422 5.881113 4.905125 2.690721 7.265798 8.213095 6.867507 3.455897 4.709732 3.930805 2.190572 2.170339 3.452381 1.092920 7.023288 6.273049 5.023758 2.551867 4.335051 0.000000 8.784997 9.581944 2.510731 4.678533 8.555285 3.264233 1.016800 5.574526 4.856023 3.865395 4.786083 6.219093 7.201326 6.091264 7.278761 2.063521 4.361897 3.927236 6.568561 6.421392 8.309970 0.000000 10.154508 10.666360 3.269241 4.694143 9.760279 2.521053 1.016905 4.786089 5.692127 4.376656 6.006071 6.896018 8.327169 7.391294 8.135775 2.066262 3.875787 5.333290 6.973405 7.884032 9.078220 1.775097 0.000000 9.581945 8.784993 4.678534 2.510732 8.555285 3.264234 5.574525 1.016800 4.856024 3.865395 6.219094 4.786083 7.201325 7.278761 6.091264 4.361896 2.063521 6.568562 3.927236 8.309970 6.421392 6.417768 5.756640 0.000000 10.666362 10.154503 4.694143 3.269240 9.760278 2.521053 4.786088 1.016904 5.692126 4.376655 6.896018 6.006070 8.327168 8.135774 7.391293 3.875786 2.066260 6.973405 5.333289 9.078220 7.884031 5.756639 4.672641 1.775097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H8N6O2</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="-5.073782"
                                 y3="-1.14039"
                                 z3="-0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.073779"
                                 y3="1.140392"
                                 z3="0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.939424"
                                 y3="-1.214201"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.939423"
                                 y3="1.2142"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.466476"
                                 y3="0.0000"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.06279"
                                 y3="0.0000"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.99316"
                                 y3="-2.34049"
                                 z3="-0.000792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.993159"
                                 y3="2.340491"
                                 z3="0.000802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.180504"
                                 y3="-0.000001"
                                 z3="-0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.309148"
                                 y3="0.0000"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.892993"
                                 y3="-1.228662"
                                 z3="0.000911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.892992"
                                 y3="1.228661"
                                 z3="-0.000907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.98265"
                                 y3="0.0000"
                                 z3="0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.299021"
                                 y3="-1.236947"
                                 z3="0.001064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.299021"
                                 y3="1.236946"
                                 z3="-0.00105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.317897"
                                 y3="-1.150557"
                                 z3="-0.000267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.317896"
                                 y3="1.150558"
                                 z3="0.000256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.320313"
                                 y3="-2.15985"
                                 z3="0.001529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.320314"
                                 y3="2.15985"
                                 z3="-0.00153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.872169"
                                 y3="-2.167525"
                                 z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.872169"
                                 y3="2.167524"
                                 z3="-0.001881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.464221"
                                 y3="-3.208884"
                                 z3="-0.001122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.010056"
                                 y3="-2.33632"
                                 z3="-0.000902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.464221"
                                 y3="3.208884"
                                 z3="0.00114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.010054"
                                 y3="2.336321"
                                 z3="0.000922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H8N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.13529999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8N6O2/c10-8-12-7(13-9(11)14-8)5-1-3-6(4-2-5)15(16)17/h1-4H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,9,13,10,16,17,7,8,3,4,6,5,1,2/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:25O1O1N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;;;;;s3s4s9;s9;s9;s5;s11s13;s12s13;s3s6s7;s4s6s8;s11;s12;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2903560 0.2009476 0.1738707</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= 7021 NPrTT= 36966 LenC2= 6071 LenP2D= 20375.</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= 186 RedAO= T EigKep= 5.42D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 178 178 179 179 179 MxSgAt= 25 MxSgA2= 25.</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">-825.254304801355</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.395293173691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140988372337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.613586435103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218293261411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.634624980910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021038545807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.653329969299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018704988389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654615821913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001285852614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.655009690659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000393868746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.655017230980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007540321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.655020905631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003674651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654993467799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027437832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654987963262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005504536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654993823860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005860597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654993900207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654993957693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654993959069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654993959272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654993959298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.654993959305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-825.654993959</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">8.220443611812e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.107938178740e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.370459994301e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=154626568.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124924 IEndB=      124924 NGot=   939524096 MDV=   788167037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167037 LenY=   788132000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523656 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=154509272.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 7.34D+02 1.97D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 6.93D+02 7.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 1.51D+00 2.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 1.97D-03 5.92D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 6.74D-07 1.10D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 6.66D-11 8.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 1.55D-14 1.40D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 392 with 78 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 166.48 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">268.387 0.000 173.500 0.000 -0.010 57.551</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">481.630 0.000 458.569 0.001 -0.035 86.032</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">PT1221.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  9 13:30:45 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.79741 -18.79740 -14.20796 -14.03596 -14.03596 -14.01064 -14.00926 -14.00925 -10.02636 -10.02635 -9.99616 -9.97569 -9.94353 -9.93599 -9.93597 -9.92908 -9.92906 -1.10623 -0.96114 -0.95078 -0.89133 -0.86497 -0.81893 -0.81132 -0.79895 -0.74423 -0.70417 -0.66676 -0.62031 -0.60654 -0.57774 -0.54446 -0.54314 -0.52181 -0.49941 -0.48556 -0.46706 -0.46543 -0.44328 -0.44144 -0.43730 -0.42518 -0.41320 -0.41302 -0.39907 -0.36138 -0.35524 -0.35154 -0.32568 -0.32311 -0.32068 -0.26676 -0.25399 -0.25294 -0.25013 -0.23543 -0.23341 -0.22615 -0.22604 -0.22586</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.13957 -0.08845 -0.06367 -0.04716 -0.01857 0.05226 0.05674 0.05813 0.06055 0.09457 0.10232 0.10285 0.10542 0.13863 0.13886 0.14363 0.15240 0.15801 0.17000 0.17651 0.18724 0.18757 0.21551 0.21866 0.22716 0.24640 0.25205 0.25916 0.26659 0.27109 0.29895 0.30280 0.30770 0.31019 0.31067 0.31363 0.32402 0.32664 0.33593 0.35181 0.35386 0.35974 0.37176 0.37824 0.38462 0.39206 0.39378 0.40712 0.42205 0.42423 0.43256 0.44022 0.45901 0.47802 0.49340 0.49459 0.50056 0.52444 0.52466 0.53696 0.54515 0.55407 0.56241 0.58080 0.59886 0.60339 0.61948 0.62659 0.63437 0.65272 0.67453 0.68081 0.68705 0.70592 0.73267 0.73938 0.74065 0.74403 0.78451 0.81583 0.82755 0.85220 0.87768 0.89225 0.89586 0.91207 0.91410 0.92126 0.92447 0.95606 0.97544 1.04438 1.06165 1.06915 1.09214 1.14567 1.18375 1.21946 1.25451 1.27689 1.33191 1.36974 1.37475 1.37878 1.42454 1.46991 1.53119 1.54501 1.74626 22.26838 22.42315 22.44065 22.49206 22.55542 22.57568 22.66343 22.70772 22.75895 31.34540 31.43187 31.44107 31.49515 31.51847 31.57316 41.45142 41.55688</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N N N N N C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.208769 -0.208770 -0.126912 -0.126912 0.025004 -0.110251 -0.578230 -0.578229 0.319994 0.042767 -0.329785 -0.329785 0.386687 -0.364673 -0.364673 0.030141 0.030141 0.285792 0.285792 0.285331 0.285332 0.337529 0.337475 0.337529 0.337475</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N N N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.208769 -0.208770 -0.126912 -0.126912 0.025004 -0.110251 0.096774 0.096775 0.319994 0.042767 -0.043993 -0.043993 0.386687 -0.079341 -0.079341 0.030141 0.030141</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.22286859e+00 2.14112903e-06 3.30462459e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.68387037e+02 4.45652497e-06 1.73500075e+02 1.83564583e-04 -9.72107494e-03 5.75507348e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.9287 -4.3540 0.0005 0.0008 0.0010 7.8684 35.0269 49.8405 69.1812</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">35.0049 49.8402 69.1705 90.7426 142.5460 183.3180 186.7856 221.1579 224.6919 289.0140 324.4535 350.4488 411.6745 463.5560 467.9299 496.5732 502.0371 513.0649 525.6387 553.8589 554.5954 566.7383 596.8326 627.1610 656.9070 684.5161 686.7126 716.9008 760.3823 785.6855 811.4921 865.7800 867.3128 893.1526 909.7353 986.9889 987.6048 1007.2532 1010.8436 1015.4787 1091.4056 1102.7183 1131.3608 1161.4007 1177.5712 1217.7591 1257.0264 1288.5297 1360.0045 1372.0414 1390.8142 1409.4931 1430.9315 1468.2748 1483.7183 1516.2552 1523.9881 1594.4253 1601.0474 1610.2673 1630.2300 3170.0902 3170.4774 3186.7807 3190.2360 3552.7777 3554.6450 3712.4715 3712.7324</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">6.3427 8.2744 5.7905 6.6798 8.4058 7.9195 5.7053 7.3921 7.8845 7.0660 3.0389 4.0523 2.9259 8.1394 3.4303 5.7536 1.1979 1.2704 4.2606 1.0296 1.0672 6.8395 7.1280 7.1662 6.1356 8.3525 4.3107 11.5720 5.3165 9.3459 8.4980 1.2413 5.2800 1.7114 9.0377 3.7944 2.3416 2.5992 1.3386 1.3604 3.4347 1.2788 2.4249 1.7120 1.9296 8.1072 5.8603 1.2778 6.8571 4.6796 6.3104 6.6493 4.9557 4.4431 3.4216 2.0221 4.3129 6.7336 1.5389 6.0393 2.0967 1.0886 1.0891 1.0959 1.0972 1.0442 1.0447 1.1058 1.1058</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0046 0.0121 0.0163 0.0324 0.1006 0.1568 0.1173 0.2130 0.2345 0.3477 0.1885 0.2932 0.2922 1.0305 0.4425 0.8359 0.1779 0.1970 0.6936 0.1861 0.1934 1.2943 1.4960 1.6607 1.5600 2.3059 1.1977 3.5041 1.8111 3.3991 3.2971 0.5482 2.3401 0.8044 4.4069 2.1778 1.3456 1.5537 0.8059 0.8265 2.4105 0.9162 1.8287 1.3606 1.5765 7.0835 5.4558 1.2499 7.4726 5.1904 7.1919 7.7831 5.9785 5.6435 4.4380 2.7390 5.9018 10.0857 2.3241 9.2264 3.2830 6.4458 6.4501 6.5574 6.5794 7.7654 7.7772 8.9799 8.9808</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.0000 0.0524 0.0000 0.0435 6.5317 0.0000 14.5646 4.9152 0.4634 0.6536 9.1757 1.4898 0.0000 13.7984 7.1805 0.0235 0.0001 563.9565 2.3483 0.0002 35.5817 2.8717 5.4879 0.1334 15.6046 4.7717 15.2492 0.0000 4.7457 39.1145 54.2059 0.0000 2.9374 54.6644 15.9849 0.4518 1.7080 9.7897 0.0405 0.0000 24.1261 20.5489 0.4709 0.3889 7.0175 488.0399 9.1854 0.0049 82.1058 128.0235 40.5606 18.7177 0.0286 375.3059 232.6198 79.3255 535.6820 14.6619 663.6060 4.0153 330.4717 0.8170 1.5740 0.0007 0.0469 161.2870 88.1554 23.6794 76.7131</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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               </property>
               <property>
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