<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267187</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.81289"
                        y3="0.44168"
                        z3="-0.00012"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.79794"
                        y3="-2.91245"
                        z3="0.00062"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.65941"
                        y3="-1.84006"
                        z3="-0.00027"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.71793"
                        y3="0.91044"
                        z3="-0.00012"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.43576"
                        y3="-1.86263"
                        z3="0.00009"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.16346"
                        y3="3.19483"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.70738"
                        y3="-0.52097"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.34352"
                        y3="0.74913"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.72862"
                        y3="-0.60064"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.54121"
                        y3="1.9756"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.46893"
                        y3="0.61234"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.85272"
                        y3="1.87674"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.5787"
                        y3="-1.65897"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.94113"
                        y3="-1.49584"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.48715"
                        y3="-0.17453"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.67939"
                        y3="1.61087"
                        z3="-0.00009"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.4597"
                        y3="2.77512"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.14024"
                        y3="-2.66957"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.61317"
                        y3="-2.35352"
                        z3="-0.00015"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.57227"
                        y3="-0.02127"
                        z3="-0.00021"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.64262"
                        y3="4.05333"
                        z3="-0.00001"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.17499"
                        y3="3.26187"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.66979"
                        y3="1.13008"
                        z3="-0.00015"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.52818"
                        y3="2.19715"
                        z3="-0.90972"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.52823"
                        y3="2.19706"
                        z3="0.9096"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C10H9N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.12529999999992</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/C10H9N3O3/c1-16-8-5-7(11)9-6(3-2-4-12-9)10(8)13(14)15/h2-5H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,15,12,7,10,11,8,9,6,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:25OO1O1N2NNC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;;s4s7;s5s7;s6s8;s1s9;s10s11;s7;s13;s4s14;s1;s12;s13;s14;s15;s6;s6;s16;s16;s16;/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-30516.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=000267187.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">000267187</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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 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 1 2 3 4 4 5 6 6 6 7 7 7 8 9 10 11 12 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 16 5 5 8 15 9 10 21 22 8 9 13 10 11 12 12 17 14 18 15 19 20 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3548 1.4553 1.2284 1.2239 1.3838 1.33 1.4466 1.3688 1.0041 1.0137 1.4205 1.4382 1.4333 1.4656 1.421 1.3974 1.4066 1.0842 1.3722 1.1016 1.4297 1.0896 1.0959 1.1009 1.0927 1.0927</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="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">11 8 2 2 3 10 10 21 8 8 9 4 4 7 5 5 7 6 6 8 1 1 9 10 10 11 7 7 14 13 13 15 4 4 14 1 1 1 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 4 5 5 5 6 6 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 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">16 15 3 9 9 21 22 22 9 13 13 7 10 10 7 11 11 8 12 12 9 12 12 11 17 17 14 18 18 15 19 19 14 20 20 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">119.3054 118.6424 122.3374 119.4558 118.2068 121.7167 120.8305 117.4527 119.7798 115.9561 124.2641 123.2979 116.4975 120.2046 122.439 119.3397 118.2213 119.7703 121.0955 119.1342 114.1599 123.2195 122.6206 120.0395 119.9873 119.9732 120.6117 119.106 120.2823 119.2804 121.2528 119.4668 122.2114 117.2967 120.4919 100.648 110.4048 110.4046 111.0242 111.0244 112.7093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">16 16 11 11 11 15 15 8 8 2 2 3 3 21 21 22 22 9 9 13 13 8 8 13 13 8 8 9 9 4 4 7 7 5 5 7 7 6 6 8 8 1 1 9 9 7 7 18 18 13 13 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">11 11 16 16 16 8 8 15 15 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">9 12 23 24 25 7 10 14 20 7 11 7 11 8 12 8 12 4 10 4 10 5 11 5 11 14 18 14 18 6 12 6 12 1 12 1 12 11 17 11 17 10 17 10 17 15 19 15 19 4 20 4 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">179.9955 -0.0036 179.9999 62.6498 -62.6499 -0.0002 -179.9996 0.0001 179.9998 0.025 -179.975 -179.9801 0.0199 179.9955 -0.0056 0.0047 -179.9963 -179.9979 0.0014 0.0002 179.9996 -179.9972 0.0028 0.0048 -179.9952 -0.0001 179.9991 179.998 -0.0028 -0.0058 179.9952 179.9948 -0.0042 -0.0035 179.9956 179.9965 -0.0044 -179.9963 0.0036 0.0027 -179.9975 -179.9993 0.0008 0.0016 -179.9982 0.0 179.9999 -179.9992 0.0008 0.0 -179.9997 -179.9999 0.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">130</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= 6555 NPrTT= 34293 LenC2= 6029 LenP2D= 20655.</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= 178 RedAO= T EigKep= 1.29D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 9 out of a maximum of 130</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">0.00961 0.01069 0.01486 0.01537 0.01634 0.01702 0.01738 0.01835 0.01914 0.01929 0.01956 0.02003 0.02050 0.02065 0.02104 0.02104 0.02149 0.02285 0.02290 0.09492 0.09886 0.10697 0.13617 0.15989 0.16000 0.16000 0.16001 0.16003 0.16036 0.16092 0.16306 0.21309 0.22145 0.23446 0.23627 0.24450 0.24990 0.25000 0.25039 0.25489 0.27147 0.31245 0.32568 0.33578 0.33596 0.34143 0.34473 0.34502 0.34858 0.35782 0.36523 0.38068 0.38320 0.39610 0.40896 0.42202 0.43604 0.44625 0.45415 0.45768 0.46981 0.49154 0.50660 0.51225 0.56488 0.59303 0.69387 0.88083 0.91407</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.80707503D-07.</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">0.00083174 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000048 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="120">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="120">2.61745 2.77985 2.47240 2.44461 2.60576 2.54520 2.76862 2.58787 1.91899 1.93634 2.72872 2.75434 2.72592 2.74942 2.72116 2.64915 2.68716 2.06465 2.64464 2.05561 2.68637 2.06804 2.06993 2.07667 2.09061 2.09062 2.08209 2.06976 2.10616 2.07665 2.10038 2.14095 2.01853 2.12371 2.07983 1.99688 2.20647 2.17691 2.00085 2.10543 2.11717 2.09541 2.07060 2.03931 2.16521 2.07867 2.07572 2.09483 2.11263 2.11921 2.07599 2.08799 2.10304 2.07267 2.10748 2.09739 2.09388 2.09191 2.12239 2.03988 2.12092 1.81317 1.94421 1.94424 1.91662 1.91663 1.92594 3.14128 -0.00008 -3.14154 1.07942 -1.07929 0.00007 -3.14149 0.00006 -3.14157 0.00203 -3.13954 -3.13843 0.00318 3.14158 -0.00002 0.00001 3.14159 -3.14147 0.00009 -0.00013 3.14143 3.14151 -0.00010 0.00021 -3.14140 0.00008 3.14157 3.14139 -0.00030 -0.00007 3.14153 3.14155 -0.00003 0.00026 -3.14156 -3.14131 0.00005 3.14158 -0.00006 -0.00002 3.14152 3.14137 -0.00018 0.00001 -3.14153 0.00003 3.14159 -3.14146 0.00010 -0.00011 3.14152 3.14153 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="120">-0.00002 0.00007 0.00023 -0.00002 -0.00004 -0.00004 -0.00005 -0.00006 0.00006 -0.00004 -0.00005 0.00001 -0.00004 -0.00018 0.00006 0.00010 0.00007 0.00002 0.00001 0.00002 0.00016 0.00001 0.00000 0.00000 0.00001 0.00001 0.00019 -0.00006 0.00017 -0.00024 0.00007 -0.00003 0.00010 -0.00007 0.00015 0.00004 -0.00020 0.00006 -0.00005 -0.00001 -0.00015 0.00028 -0.00013 -0.00005 0.00009 -0.00003 -0.00006 0.00008 -0.00002 0.00004 0.00001 -0.00005 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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="120">0.00012 0.00006 -0.00006 0.00004 0.00002 -0.00001 0.00027 -0.00001 0.00000 -0.00004 -0.00001 -0.00021 -0.00004 -0.00009 -0.00012 0.00003 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00019 -0.00004 -0.00012 0.00008 0.00004 0.00000 0.00005 -0.00005 -0.00005 0.00006 -0.00002 -0.00002 0.00005 -0.00003 -0.00015 -0.00005 0.00020 -0.00002 -0.00001 0.00003 -0.00005 0.00022 -0.00016 0.00001 -0.00006 0.00005 -0.00005 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00006 0.00005 0.00005 -0.00006 -0.00006 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00024 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="120">-0.00016 0.00008 0.00025 -0.00010 -0.00013 -0.00006 -0.00052 -0.00009 0.00011 -0.00003 -0.00010 0.00040 0.00001 -0.00035 0.00023 0.00013 0.00008 0.00005 0.00005 0.00002 0.00031 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00059 -0.00019 0.00063 -0.00064 0.00001 -0.00015 0.00049 -0.00034 0.00048 -0.00005 -0.00043 0.00026 -0.00026 0.00000 0.00009 0.00060 -0.00069 -0.00019 0.00033 -0.00014 -0.00037 0.00015 0.00022 0.00013 0.00011 -0.00024 -0.00003 0.00000 0.00004 -0.00008 0.00001 0.00006 0.00009 -0.00011 0.00003 0.00004 -0.00014 -0.00012 0.00000 0.00001 0.00021 -0.00019 -0.00004 0.00003 0.00008 0.00000 0.00005 0.00004 0.00002 0.00001 0.00197 0.00202 0.00121 0.00126 0.00000 0.00000 0.00001 0.00001 0.00008 0.00009 -0.00008 -0.00008 -0.00007 -0.00012 0.00012 0.00007 0.00004 -0.00002 -0.00013 -0.00019 -0.00001 -0.00001 -0.00002 -0.00001 0.00019 0.00003 0.00024 0.00008 -0.00002 -0.00006 -0.00003 -0.00006 -0.00017 -0.00014 -0.00001 0.00002 0.00002 -0.00001 0.00008 0.00006 -0.00006 -0.00004 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="120">-0.00004 0.00015 0.00019 -0.00007 -0.00010 -0.00007 -0.00024 -0.00010 0.00011 -0.00006 -0.00011 0.00019 -0.00003 -0.00044 0.00012 0.00016 0.00013 0.00003 0.00004 0.00002 0.00032 0.00002 0.00000 0.00001 0.00001 0.00002 0.00078 -0.00023 0.00051 -0.00056 0.00005 -0.00015 0.00054 -0.00039 0.00043 0.00002 -0.00045 0.00024 -0.00022 -0.00003 -0.00006 0.00055 -0.00048 -0.00021 0.00032 -0.00011 -0.00042 0.00037 0.00005 0.00014 0.00006 -0.00020 -0.00008 0.00001 0.00007 -0.00007 0.00002 0.00005 0.00012 -0.00010 -0.00002 0.00010 -0.00009 -0.00007 -0.00006 -0.00005 0.00016 -0.00018 -0.00003 0.00003 0.00008 -0.00001 0.00004 0.00004 0.00002 0.00001 0.00195 0.00201 0.00097 0.00103 0.00000 0.00000 0.00002 0.00002 0.00007 0.00008 -0.00007 -0.00007 -0.00006 -0.00011 0.00011 0.00005 0.00004 -0.00002 -0.00012 -0.00018 -0.00001 -0.00001 -0.00002 -0.00001 0.00018 0.00002 0.00023 0.00008 -0.00002 -0.00005 -0.00002 -0.00006 -0.00017 -0.00013 -0.00001 0.00002 0.00002 -0.00001 0.00008 0.00005 -0.00005 -0.00004 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="120">2.61741 2.78000 2.47259 2.44454 2.60565 2.54513 2.76838 2.58777 1.91910 1.93628 2.72860 2.75453 2.72589 2.74897 2.72127 2.64931 2.68729 2.06468 2.64468 2.05563 2.68669 2.06806 2.06993 2.07667 2.09062 2.09063 2.08287 2.06953 2.10667 2.07609 2.10043 2.14080 2.01906 2.12332 2.08026 1.99690 2.20602 2.17715 2.00064 2.10540 2.11711 2.09596 2.07011 2.03910 2.16553 2.07855 2.07530 2.09520 2.11269 2.11935 2.07604 2.08779 2.10296 2.07268 2.10755 2.09732 2.09390 2.09197 2.12251 2.03978 2.12090 1.81327 1.94412 1.94417 1.91656 1.91658 1.92610 3.14109 -0.00011 -3.14152 1.07950 -1.07930 0.00011 -3.14145 0.00008 -3.14156 0.00398 -3.13753 -3.13746 0.00422 3.14158 -0.00003 0.00003 -3.14158 -3.14139 0.00017 -0.00020 3.14136 3.14146 -0.00021 0.00032 -3.14135 0.00012 3.14155 3.14127 -0.00048 -0.00008 3.14153 3.14154 -0.00004 0.00044 -3.14154 -3.14108 0.00013 3.14156 -0.00011 -0.00005 3.14146 3.14120 -0.00031 0.00000 -3.14151 0.00005 3.14158 -3.14138 0.00015 -0.00016 3.14149 3.14150 -0.00004</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">0.000281 0.000067 0.003731 0.000832</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">-8.194935e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 4 5 6 6 6 7 7 7 8 9 10 11 12 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 16 5 5 8 15 9 10 21 22 8 9 13 10 11 12 12 17 14 18 15 19 20 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3851 1.471 1.3083 1.2936 1.3789 1.3469 1.4651 1.3694 1.0155 1.0247 1.444 1.4575 1.4425 1.4549 1.44 1.4019 1.422 1.0926 1.3995 1.0878 1.4216 1.0944 1.0954 1.0989 1.1063 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">11 8 2 2 3 10 10 21 8 8 9 4 4 7 5 5 7 6 6 8 1 1 9 10 10 11 7 7 14 13 13 15 4 4 14 1 1 1 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 4 5 5 5 6 6 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 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">16 15 3 9 9 21 22 22 9 13 13 7 10 10 7 11 11 8 12 12 9 12 12 11 17 17 14 18 18 15 19 19 14 20 20 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">119.2951 118.5888 120.6742 118.9831 120.3426 122.6672 115.6531 121.6797 119.1656 114.4131 126.4213 124.7275 114.6403 120.6322 121.3052 120.0584 118.6364 116.8438 124.0574 119.0988 118.9302 120.0248 121.045 121.422 118.9453 119.6328 120.4951 118.7554 120.7495 120.1718 119.9703 119.8579 121.6037 116.8767 121.5196 103.8869 111.3951 111.3968 109.8141 109.8148 110.3483</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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 11 11 11 15 15 8 8 2 2 3 3 21 21 22 22 9 9 13 13 8 8 13 13 8 8 9 9 4 4 7 7 5 5 7 7 6 6 8 8 1 1 9 9 7 7 18 18 13 13 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">11 11 16 16 16 8 8 15 15 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">9 12 23 24 25 7 10 14 20 7 11 7 11 8 12 8 12 4 10 4 10 5 11 5 11 14 18 14 18 6 12 6 12 1 12 1 12 11 17 11 17 10 17 10 17 15 19 15 19 4 20 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">179.982 -0.0048 -179.9971 61.8463 -61.8388 0.0039 -179.9941 0.0032 -179.9988 0.1162 -179.8827 -179.8187 0.1824 179.9993 -0.0014 0.0006 -180.0001 -179.9928 0.0052 -0.0075 179.9904 179.9954 -0.0057 0.0121 -179.989 0.0043 179.9986 179.9883 -0.0175 -0.0041 179.9965 179.9978 -0.0016 0.0152 -179.9983 -179.9837 0.0029 179.9992 -0.0035 -0.0014 179.9958 179.9872 -0.01 0.0008 -179.9965 0.0019 179.9996 -179.9922 0.0055 -0.0061 179.996 179.9962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.812894"
                                 y3="0.441678"
                                 z3="-0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.797939"
                                 y3="-2.912454"
                                 z3="0.000621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.659414"
                                 y3="-1.840059"
                                 z3="-0.000269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.717925"
                                 y3="0.910436"
                                 z3="-0.000124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.435759"
                                 y3="-1.862629"
                                 z3="0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.163465"
                                 y3="3.194826"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.707382"
                                 y3="-0.520965"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.343517"
                                 y3="0.749133"
                                 z3="-0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.728619"
                                 y3="-0.600635"
                                 z3="-0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.541207"
                                 y3="1.975602"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.468931"
                                 y3="0.612341"
                                 z3="-0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.852722"
                                 y3="1.876736"
                                 z3="-0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.578701"
                                 y3="-1.658971"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.94113"
                                 y3="-1.495838"
                                 z3="-0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.487151"
                                 y3="-0.174531"
                                 z3="-0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.679391"
                                 y3="1.610872"
                                 z3="-0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.459702"
                                 y3="2.775121"
                                 z3="-0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.140237"
                                 y3="-2.669567"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.61317"
                                 y3="-2.353518"
                                 z3="-0.000147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.572272"
                                 y3="-0.021266"
                                 z3="-0.00021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.64262"
                                 y3="4.053329"
                                 z3="-0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.17499"
                                 y3="3.26187"
                                 z3="0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.669787"
                                 y3="1.130081"
                                 z3="-0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.528179"
                                 y3="2.197146"
                                 z3="-0.909718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.528232"
                                 y3="2.197062"
                                 z3="0.909595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H9N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.12529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O3/c1-16-8-5-7(11)9-6(3-2-4-12-9)10(8)13(14)15/h2-5H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,15,12,7,10,11,8,9,6,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:25OO1O1N2NNC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;;s4s7;s5s7;s6s8;s1s9;s10s11;s7;s13;s4s14;s1;s12;s13;s14;s15;s6;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 3.912831 0.000000 2.286893 2.148283 0.000000 5.550648 5.193822 6.039950 0.000000 2.684461 1.228392 1.223863 4.994295 0.000000 4.836451 6.414513 6.321746 2.763111 5.686283 0.000000 3.649524 2.825812 3.615982 2.468034 2.528461 3.743677 0.000000 4.167767 4.241822 4.767323 1.383841 3.813879 2.452312 1.420499 0.000000 2.330369 2.312858 2.294372 3.763243 1.446608 4.240932 1.438209 2.472978 0.000000 3.688213 5.068176 4.980286 2.423361 4.317454 1.368836 2.502091 1.465581 2.872186 0.000000 1.354755 3.588093 2.726081 4.197454 2.475192 3.687647 2.453716 2.815773 1.421046 2.428814 0.000000 2.429334 4.789503 4.132639 3.699088 3.784545 2.408811 2.860576 2.468796 2.480478 1.397431 1.406559 0.000000 4.868145 2.686938 4.241982 2.810638 3.021332 4.871526 1.433267 2.419561 2.538464 3.779751 3.800910 4.291042 0.000000 6.071471 3.998429 5.611112 2.416604 4.392231 5.016216 2.437213 2.755406 3.777360 4.220252 4.888052 5.076177 1.372161 0.000000 6.330109 5.085098 6.368221 1.329986 5.204298 4.092931 2.801273 2.334164 4.237249 3.647144 5.018159 4.800229 2.417797 1.429682 0.000000 1.455277 5.363138 3.598511 6.435547 4.135105 5.095308 4.877346 5.096293 3.687522 4.236328 2.425530 2.839144 6.191882 7.313203 7.385593 0.000000 2.697422 5.725944 4.768563 4.574890 4.637812 2.656531 3.944672 3.458708 3.454014 2.154731 2.162800 1.084214 5.375227 6.132570 5.759497 2.506491 0.000000 5.030615 1.953336 3.889143 3.912227 2.699427 5.864439 2.191770 3.424738 2.788028 4.683634 4.192693 4.963946 1.101615 2.149617 3.425377 6.446004 6.033598 0.000000 7.007669 4.446380 6.293564 3.384503 5.072737 6.065078 3.435383 3.844186 4.682278 5.308318 5.884222 6.151361 2.149758 1.089611 2.182628 8.300472 7.213665 2.493047 0.000000 7.399662 6.099027 7.456895 2.075252 6.283873 4.686493 3.897060 3.319394 5.332459 4.498552 6.074339 5.747432 3.412264 2.198860 1.095891 8.411529 6.648646 4.335016 2.521761 0.000000 4.998460 7.113181 6.755402 3.766254 6.270424 1.004145 4.574752 3.377716 4.851771 2.080200 4.037208 2.640758 5.788490 6.006364 5.095700 4.964411 2.460401 6.741287 7.062001 5.660785 0.000000 5.729962 6.852779 7.028595 2.413301 6.268812 1.013744 4.057550 2.646733 4.832172 2.079359 4.505348 3.329510 4.956837 4.818999 3.678399 6.082727 3.667139 6.021018 5.796632 4.065211 1.724693 0.000000 1.980391 5.597615 3.586549 7.390976 4.406274 6.187891 5.624935 6.025359 4.304438 5.279144 3.242458 3.889406 6.842691 8.051181 8.260608 1.100929 3.607049 6.942169 8.985702 9.313499 6.063584 7.169065 0.000000 2.102539 5.864379 4.228578 6.441801 4.657011 4.882064 5.114259 5.163104 4.061121 4.175704 2.753101 2.843974 6.463539 7.504496 7.461033 1.092703 2.332393 6.804892 8.516732 8.447832 4.654948 5.872595 1.808098 0.000000 2.102537 5.864119 4.228598 6.441853 4.656901 4.882094 5.114245 5.163129 4.061072 4.175740 2.753099 2.844022 6.463530 7.504515 7.461079 1.092703 2.332490 6.804857 8.516750 8.447893 4.655010 5.872640 1.808100 1.819313 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7728320 0.5018841 0.3048935</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-14.01089 -9.99445 -9.98365 -9.95998 -9.95536 -9.94769 -9.94274 -9.94153 -9.92170 -9.91739 -9.91407 -1.13903 -1.00831 -0.96179 -0.89252 -0.86311 -0.79861 -0.74055 -0.72463 -0.70738 -0.67141 -0.62688 -0.59431 -0.58192 -0.54491 -0.51560 -0.50750 -0.48243 -0.47475 -0.47446 -0.45994 -0.43939 -0.43667 -0.42631 -0.42377 -0.40743 -0.39202 -0.39078 -0.37878 -0.34979 -0.34702 -0.33486 -0.32842 -0.30208 -0.28431 -0.25574 -0.24032 -0.23254 -0.22473 -0.21470 -0.19464 -0.19391</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.09979 -0.06809 -0.05209 -0.00690 0.03227 0.04123 0.05336 0.07674 0.08878 0.11233 0.11663 0.12863 0.12970 0.13090 0.15370 0.15965 0.16631 0.17893 0.19151 0.19661 0.20214 0.21418 0.21482 0.22271 0.23702 0.25267 0.25272 0.26792 0.27056 0.27836 0.28621 0.29937 0.30668 0.30982 0.31526 0.32644 0.34158 0.34646 0.35454 0.35915 0.36107 0.37004 0.38904 0.39512 0.39965 0.41421 0.41453 0.42669 0.43130 0.43944 0.45429 0.46797 0.48037 0.51308 0.52028 0.52254 0.54183 0.57205 0.57682 0.58975 0.60109 0.60769 0.62139 0.62910 0.67881 0.68486 0.69460 0.69521 0.70667 0.72298 0.73998 0.75311 0.76057 0.80174 0.81459 0.81515 0.84767 0.86539 0.91336 0.92544 0.93402 0.94376 0.96718 0.99550 1.01297 1.03831 1.04996 1.05644 1.08356 1.08629 1.12766 1.13836 1.15568 1.20724 1.21844 1.24378 1.29729 1.36230 1.39531 1.42217 1.48304 1.50337 1.70345 1.81024 1.86425 22.23981 22.46874 22.51275 22.54858 22.57479 22.61092 22.68336 22.70980 22.73823 22.78575 31.37172 31.47407 31.54298 41.52267 41.56272 41.64375</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="178">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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="178">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="178">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|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="178">1.13235 0.85921 0.95484 0.88762 1.00363 1.15933 1.27630 0.16519 0.30034 0.45959 1.13255 0.85900 0.97373 0.90968 1.25590 1.03237 1.08049 0.36021 0.25205 0.38721 1.13260 0.85889 0.98319 0.90336 0.91465 1.39019 1.04613 0.16743 0.41020 0.36174 1.15969 0.83037 0.88113 0.73932 0.95959 1.14568 0.83996 -0.04199 0.22247 0.29342 1.15947 0.83055 0.89709 0.55930 0.98517 1.00678 1.00134 0.06071 0.16397 0.29873 1.15902 0.83137 0.81778 0.74612 1.01061 0.96421 1.19110 0.23174 0.17221 0.52735 1.17431 0.81382 0.75500 0.42624 0.91780 0.93328 0.77550 -0.24626 -0.20983 0.21555 1.17426 0.81384 0.75147 0.43015 0.86248 0.91548 0.83403 0.05179 0.19414 0.23550 1.17413 0.81393 0.74110 0.41091 0.89854 0.81091 0.93063 -0.07504 0.02614 0.24188 1.17443 0.81385 0.77115 0.32606 0.94139 0.86533 0.75156 -0.20098 -0.10365 0.16262 1.17442 0.81383 0.78061 0.29302 0.78922 0.97055 0.79220 -0.05982 0.06033 0.18645 1.17414 0.81411 0.73277 0.56808 0.91024 0.91666 0.87199 0.14976 0.21218 0.30969 1.17438 0.81396 0.75895 0.53867 0.93491 0.96638 0.71730 -0.00603 0.18166 0.21254 1.17437 0.81406 0.75490 0.52682 0.94609 0.92981 0.74984 -0.00034 0.06000 0.24158 1.17440 0.81416 0.76873 0.50311 0.94880 0.89090 0.75404 0.15483 0.15631 0.21976 1.17433 0.81424 0.75251 0.68705 0.86485 0.81239 0.97341 0.17074 0.12001 0.17253 0.51729 0.22967 0.49829 0.18030 0.51557 0.24837 0.51726 0.23991 0.50100 0.18744 0.48387 0.16731 0.51080 0.22783 0.51663 0.25841 0.51663 0.25841</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4237 7.2838 -0.0006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4216</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.5820 -82.4869 -93.9649</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.5820 -0.0011 0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0959 4.1911 -7.2870 -17.5820 -0.0011 0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.5319 85.3557 0.0095 25.6571 24.6004 0.0050 -7.8906 -11.2395 -0.0091 0.0018</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2319.3392 -1469.0663 -100.3313 -166.4395 -0.0074 -16.2609 0.0511 0.0092 0.0267 -668.5370 -468.5771 -311.3787 0.0036 0.0068 9.9944</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.909658"
                                 y3="0.477021"
                                 z3="0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.718165"
                                 y3="-3.049597"
                                 z3="0.002508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.729893"
                                 y3="-2.017595"
                                 z3="-0.003599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.679915"
                                 y3="0.957672"
                                 z3="-0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.437692"
                                 y3="-1.956884"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.178495"
                                 y3="3.139353"
                                 z3="-0.000272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.696851"
                                 y3="-0.566293"
                                 z3="0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.318801"
                                 y3="0.736873"
                                 z3="-0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.757724"
                                 y3="-0.659142"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.50828"
                                 y3="1.945126"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.52694"
                                 y3="0.558166"
                                 z3="-0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.888765"
                                 y3="1.8289"
                                 z3="-0.000218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.625489"
                                 y3="-1.670116"
                                 z3="0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.005461"
                                 y3="-1.437244"
                                 z3="-0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.505472"
                                 y3="-0.106516"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.703369"
                                 y3="1.715555"
                                 z3="0.000361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.494983"
                                 y3="2.737853"
                                 z3="-0.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.232633"
                                 y3="-2.684481"
                                 z3="0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.702279"
                                 y3="-2.281086"
                                 z3="-0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.580978"
                                 y3="0.101104"
                                 z3="-0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.701266"
                                 y3="4.035717"
                                 z3="-0.00039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.201088"
                                 y3="3.074146"
                                 z3="-0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.74387"
                                 y3="1.362012"
                                 z3="0.000559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.512073"
                                 y3="2.31768"
                                 z3="-0.907803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.511679"
                                 y3="2.317578"
                                 z3="0.908512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H9N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.12529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O3/c1-16-8-5-7(11)9-6(3-2-4-12-9)10(8)13(14)15/h2-5H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,15,12,7,10,11,8,9,6,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:25OO1O1N2NNC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;;s4s7;s5s7;s6s8;s1s9;s10s11;s7;s13;s4s14;s1;s12;s13;s14;s15;s6;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.152069 0.000000 2.501087 2.260998 0.000000 5.610201 5.254061 6.173997 0.000000 2.844394 1.308338 1.293632 5.044732 0.000000 4.878628 6.473055 6.470674 2.648395 5.728531 0.000000 3.754386 2.858160 3.721406 2.501002 2.547551 3.736816 0.000000 4.236436 4.299604 4.896838 1.378907 3.854163 2.406573 1.443975 0.000000 2.433451 2.390784 2.394756 3.798875 1.465091 4.263509 1.457536 2.502161 0.000000 3.719897 5.143096 5.117512 2.385596 4.360331 1.369440 2.518489 1.454929 2.895682 0.000000 1.385097 3.697307 2.842824 4.225782 2.516632 3.739239 2.491918 2.851346 1.439976 2.462880 0.000000 2.431376 4.881480 4.264421 3.673488 3.825373 2.447622 2.872478 2.462898 2.491490 1.401871 1.421982 0.000000 5.017744 2.719502 4.369222 2.831445 3.076574 4.830196 1.442495 2.426449 2.588778 3.783931 3.860446 4.308664 0.000000 6.217157 4.057719 5.764643 2.416940 4.473436 4.927783 2.467435 2.751656 3.842786 4.204324 4.952203 5.082587 1.399483 0.000000 6.441616 5.147897 6.521657 1.346863 5.278137 3.993806 2.846005 2.343680 4.298864 3.632134 5.076118 4.801578 2.445237 1.421565 0.000000 1.471035 5.622999 3.857989 6.428118 4.315101 5.085254 4.956689 5.116640 3.783650 4.217901 2.465034 2.816886 6.313437 7.412729 7.435545 0.000000 2.666959 5.839352 4.913176 4.538592 4.695086 2.703459 3.965037 3.452723 3.476079 2.154409 2.179921 1.092564 5.400697 6.138846 5.752824 2.433529 0.000000 5.210918 1.984673 4.018253 3.919171 2.767676 5.824086 2.184899 3.422439 2.839634 4.685931 4.257934 4.987077 1.087784 2.167608 3.436816 6.612445 6.069728 0.000000 7.164138 4.486752 6.437568 3.396289 5.150185 5.979185 3.460219 3.845653 4.745770 5.297405 5.950301 6.161954 2.164797 1.094361 2.183458 8.415270 7.225046 2.502375 0.000000 7.500062 6.165050 7.611683 2.085125 6.360793 4.561561 3.941048 3.323552 5.392560 4.470714 6.124995 5.736145 3.445597 2.201991 1.095362 8.440193 6.623424 4.355560 2.539083 0.000000 5.069822 7.226097 6.958121 3.659155 6.362893 1.015488 4.602012 3.356147 4.916335 2.099479 4.130165 2.719970 5.780200 5.938233 5.002166 4.978350 2.551071 6.741173 6.993431 5.525698 0.000000 5.732782 6.783972 7.088047 2.169963 6.209024 1.024670 3.938975 2.498254 4.763613 2.034769 4.497594 3.331340 4.779052 4.582538 3.437736 6.058745 3.711339 5.839494 5.561662 3.808261 1.781596 0.000000 2.036551 5.972319 3.934191 7.434788 4.684643 6.183312 5.772331 6.094815 4.469275 5.284420 3.315842 3.883274 7.054256 8.239415 8.379034 1.098924 3.528201 7.217526 9.198348 9.409711 6.066153 7.152891 0.000000 2.138973 6.119007 4.497110 6.404240 4.837265 4.847699 5.182341 5.163365 4.155960 4.138334 2.803658 2.818574 6.566675 7.576389 7.479748 1.106304 2.251405 6.954010 8.603453 8.440059 4.639750 5.834050 1.804368 0.000000 2.138996 6.118098 4.498539 6.403962 4.837123 4.847570 5.182047 5.163101 4.155782 4.138177 2.803634 2.818558 6.566393 7.576102 7.479449 1.106307 2.251569 6.953717 8.603170 8.439752 4.639721 5.833859 1.804378 1.816315 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7448798 0.4900235 0.2961527</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= 175 175 175 175 175 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="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= 6555 NPrTT= 34293 LenC2= 6005 LenP2D= 20528.</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= 178 RedAO= T EigKep= 1.32D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 175 175 175 175 175 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">-775.003879365904</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.002391132191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001488233713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.238648652023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236257519833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.039239512550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.199409139473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.292803269770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253563757220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.314380809699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021577539928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.317224922341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002844112642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.317839346162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000614423821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.317908864723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069518561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.317912987521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004122797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.317976833687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063846166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.317976808732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.317976908849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.317977064119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.317977137600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.317977142542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.317977142750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.317977142813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.317977142788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-775.317977143</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.728370858806e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.976547356277e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.346370911471e+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=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   939524096 MDV=   812501963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501963 LenY=   812469838</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=  15931 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">5.60120916e-01 2.86565856e+00 -2.28357650e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015459300 0.015157354 0.000001361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052853816 -0.084898315 0.000042786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.093472677 -0.013833683 -0.000036882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009170493 0.016576038 0.000001507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026292254 0.062187059 -0.000002429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007492117 -0.002910890 -0.000003441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008149765 -0.011628657 0.000002575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005719825 0.018427940 -0.000001438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017001045 0.013178416 -0.000005084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008432130 -0.003332342 0.000002927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004074455 -0.011569868 -0.000000505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001522767 -0.001325933 -0.000000786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013228353 -0.019132704 -0.000001118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019702875 0.008738403 -0.000001623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009542029 -0.011407993 0.000000127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008542344 -0.011323842 -0.000000157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002920072 0.005377320 0.000000635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003323893 0.009578424 0.000000249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001565264 -0.002667352 -0.000000488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000239759 0.000919809 0.000000248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008395819 0.008455219 0.000000524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006214934 -0.007245954 0.000000224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002786376 0.007701992 0.000000265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000925801 0.007489660 -0.005356837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000926163 0.007489898 0.005357361</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.093472677</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019219467</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341645250655</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341655056390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009805735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341647311432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007744958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341655374198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008062766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341655992984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000618786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341655998988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341656006942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341656007695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341656007722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341656007734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-775.341656008</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.718793225153e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.943380765869e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.330389191337e+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=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   939524096 MDV=   812501963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501963 LenY=   812469838</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="178">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-18.815526 -18.762676 -18.760624 -14.182211 -14.035357 -14.018233 -10.004812 -9.985225 -9.966974 -9.964218 -9.960824 -9.951377 -9.949542 -9.927253 -9.925176 -9.922485 -1.072992 -0.996428 -0.911659 -0.896890 -0.861478 -0.794828 -0.739481 -0.720160 -0.708578 -0.670554 -0.627376 -0.596691 -0.586276 -0.546274 -0.517231 -0.507787 -0.486065 -0.472915 -0.457015 -0.443212 -0.441837 -0.427565 -0.426385 -0.424862 -0.404572 -0.393108 -0.392154 -0.380614 -0.355723 -0.346080 -0.338458 -0.327630 -0.301734 -0.285372 -0.257443 -0.236396 -0.232131 -0.228350 -0.218464 -0.198782 -0.196680 -0.111951 -0.080981 -0.060133 -0.013105 0.018996 0.031507 0.049130 0.072655 0.078033 0.106011 0.110224 0.114560 0.118878 0.125509 0.139226 0.150097 0.154326 0.162798 0.172715 0.186826 0.195527 0.202295 0.212865 0.217652 0.226639 0.234793 0.250166 0.256112 0.265154 0.277985 0.279116 0.283636 0.292483 0.303527 0.308074 0.319222 0.336256 0.337671 0.344684 0.354587 0.356732 0.367655 0.376286 0.380538 0.387763 0.402240 0.411925 0.420306 0.423767 0.426109 0.448112 0.452753 0.472420 0.511169 0.511843 0.521366 0.524954 0.559274 0.574061 0.581387 0.589055 0.598887 0.607250 0.630096 0.674538 0.677660 0.680378 0.697000 0.699197 0.726805 0.743361 0.745795 0.758571 0.796406 0.802655 0.816717 0.841960 0.855934 0.894350 0.916680 0.937097 0.948032 0.974312 0.990842 1.005824 1.031479 1.039402 1.053204 1.083157 1.092629 1.121807 1.142891 1.153499 1.197418 1.215205 1.244242 1.295381 1.362156 1.396023 1.420804 1.479714 1.517753 1.633674 1.783812 1.811403 22.234655 22.457859 22.500810 22.544698 22.564911 22.606531 22.668724 22.693352 22.721408 22.764787 31.375030 31.471815 31.541699 41.493301 41.543076 41.600471</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">29.115418 29.116532 29.116852 22.047553 22.045727 22.045587 15.956778 15.954727 15.957893 15.954759 15.952671 15.954512 15.955145 15.952655 15.954475 15.953905 2.468578 2.545065 2.807064 1.807301 1.926759 1.710714 1.711052 1.864795 1.734483 1.753788 1.857008 1.599668 1.673308 1.773993 1.402154 1.653654 1.682513 1.621240 1.855750 1.447365 1.565075 1.361025 1.767502 1.790160 1.758695 1.111651 1.678270 1.454739 1.532378 1.231416 1.590842 1.411982 2.228175 1.453028 1.342658 2.003213 2.417459 1.720800 2.293841 1.638666 2.656647 2.183161 1.984246 1.616310 1.913131 2.063148 1.830923 1.427869 1.954350 1.648391 1.846677 1.758202 1.353718 2.112106 1.406133 1.815248 1.725051 1.228039 1.945477 2.127896 1.743053 1.671476 1.716849 1.660033 1.086973 1.676628 1.414087 1.284477 1.736301 1.661879 2.400745 1.682315 1.310607 1.916145 2.032121 1.399602 2.009349 1.962930 2.011608 1.427654 2.295411 1.468354 1.693178 2.573128 2.369253 1.530323 2.362584 1.643512 1.943258 1.959283 2.588109 1.558005 2.405235 2.278952 2.482007 1.839184 1.824300 2.460853 2.534751 2.278609 2.533562 3.043891 2.018914 3.237951 2.249558 1.958700 2.524255 2.645847 2.642088 2.335978 1.968167 2.399913 2.611523 2.302750 2.485894 2.785848 2.434758 2.813038 2.860371 2.719844 2.747253 2.673912 2.643185 2.881508 2.746269 2.833112 2.787299 2.503744 2.681523 2.827249 2.918444 3.066636 2.687684 3.015613 2.958161 2.933371 2.807790 3.005771 2.942246 3.342835 3.519472 3.597159 3.921304 4.886853 5.365230 5.379769 57.415330 57.407543 57.390476 57.405028 57.407841 57.409264 57.402889 57.397190 57.390371 57.379632 80.066055 80.071500 80.068560 105.851141 105.841519 105.838380</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.718793225153D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1565.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 20:57:08 2018</scalar>
               </property>
               <property>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|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="178">1.13238 0.85925 0.95357 0.89872 1.00122 1.13963 1.27892 0.19108 0.28168 0.46092 1.13272 0.85889 0.98332 0.93441 1.21692 1.00708 1.07582 0.36927 0.28344 0.40740 1.13277 0.85881 0.99210 0.92554 0.86339 1.37582 1.04678 0.18510 0.43837 0.37814 1.15970 0.83036 0.88011 0.75286 0.95266 1.14257 0.84486 -0.04678 0.24930 0.30081 1.15966 0.83049 0.89025 0.65565 0.95440 0.97624 0.97809 0.05986 0.15925 0.31721 1.15904 0.83134 0.81833 0.75594 1.01133 0.96229 1.18071 0.23899 0.16900 0.52035 1.17435 0.81386 0.75301 0.45431 0.90423 0.92385 0.77440 -0.24154 -0.20623 0.21837 1.17428 0.81383 0.75274 0.43807 0.86316 0.91687 0.82498 0.03533 0.18095 0.23626 1.17422 0.81397 0.74061 0.44207 0.88704 0.79267 0.92307 -0.11547 -0.02218 0.24236 1.17442 0.81384 0.77129 0.32488 0.94237 0.86912 0.75088 -0.15208 -0.07708 0.16537 1.17448 0.81388 0.77771 0.33265 0.77574 0.95662 0.78655 -0.04594 0.05408 0.18882 1.17417 0.81412 0.73338 0.57109 0.90725 0.91092 0.86436 0.12979 0.18780 0.31114 1.17442 0.81397 0.76127 0.55084 0.91953 0.97159 0.70909 -0.00320 0.18652 0.21403 1.17440 0.81409 0.75564 0.52663 0.93648 0.92918 0.74799 0.01082 0.04674 0.24415 1.17441 0.81416 0.76928 0.50164 0.94421 0.89117 0.75229 0.15191 0.15374 0.21994 1.17435 0.81427 0.75012 0.69336 0.88565 0.78312 0.96623 0.18605 0.11002 0.17610 0.51411 0.23657 0.50331 0.16964 0.51300 0.25339 0.51660 0.23632 0.49392 0.19564 0.47374 0.16759 0.51108 0.22488 0.51130 0.26399 0.51130 0.26400</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 O N N N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.197361 -0.269294 -0.196810 -0.066445 0.018898 -0.647315 0.431394 -0.236467 0.121622 0.416989 0.185413 -0.604021 -0.298055 -0.186128 -0.372743 -0.539284 0.249319 0.327051 0.233603 0.247075 0.310448 0.358665 0.264038 0.224709 0.224697</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">8.00945021e-01 3.11311004e+00 3.10568612e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0358 7.9127 0.0008</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1704</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.5088 -84.8343 -94.5818</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-19.6012 -0.0154 0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7995 2.4740 -7.2735 -19.6012 -0.0154 0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.8214 96.3142 0.0239 25.4679 34.0276 0.0591 -6.0665 -8.6345 -0.0237 0.0222</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2336.7580 -1569.9499 -101.4180 -196.7195 -0.2450 -46.7949 0.0921 -0.0795 0.0370 -685.8880 -481.8326 -320.8032 -0.0755 -0.0699 8.9904</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">-775.341656</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.491E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.536E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.5683083,1.8393369,-5.4076452,-14.5729901,-0.011453,0.0020887</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H9N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.800945 3.11311 0.0003106</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.90965819"
                        y3="0.47702056"
                        z3="0.00009324">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000126654 0.000007270 0.000005257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000264576 -0.000100618 0.000064622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014648 0.000039415 0.000030247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012256 0.000054179 -0.000001012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000215967 0.000087363 -0.000137047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000105530 -0.000264033 0.000000486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000065352 0.000231440 0.000006781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010009 0.000017766 -0.000003522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000174262 -0.000283474 0.000021277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000135607 0.000019526 0.000002741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004831 0.000085138 0.000014237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000032357 -0.000037951 -0.000004816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000097942 -0.000028062 -0.000004772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009328 -0.000146925 -0.000001548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000044410 0.000163594 0.000000911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000094557 0.000019279 0.000003534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000035461 0.000002882 -0.000000381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016928 -0.000018867 0.000004008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001733 -0.000008201 -0.000001289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001242 0.000005641 0.000000962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009284 0.000068266 -0.000000137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000034932 0.000094276 -0.000000417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007019 0.000012099 -0.000000543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001325 -0.000011188 -0.000018580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001218 -0.000008815 0.000019001</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.71816535"
                        y3="-3.04959725"
                        z3="0.00250828"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.72989266"
                        y3="-2.01759484"
                        z3="-0.00359944"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.67991525"
                        y3="0.9576716"
                        z3="-0.0000847"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.43769156"
                        y3="-1.95688361"
                        z3="0.00004023"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.1784953"
                        y3="3.13935319"
                        z3="-0.00027203"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.69685125"
                        y3="-0.56629328"
                        z3="0.00011693"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.31880075"
                        y3="0.73687316"
                        z3="-0.00003155"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.75772393"
                        y3="-0.65914162"
                        z3="-0.00000178"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.50827983"
                        y3="1.94512605"
                        z3="-0.00018351"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.52693983"
                        y3="0.55816566"
                        z3="-0.00013787"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.88876483"
                        y3="1.82890025"
                        z3="-0.0002179"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.6254886"
                        y3="-1.67011596"
                        z3="0.00003754"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.00546122"
                        y3="-1.43724382"
                        z3="-0.00007652"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.50547204"
                        y3="-0.10651627"
                        z3="-0.00007391"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.70336921"
                        y3="1.71555468"
                        z3="0.00036063"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.494983"
                        y3="2.73785279"
                        z3="-0.00026267"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.23263255"
                        y3="-2.68448131"
                        z3="0.00016432"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.70227936"
                        y3="-2.28108625"
                        z3="-0.00013023"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.58097753"
                        y3="0.1011042"
                        z3="-0.00009676"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.7012662"
                        y3="4.03571694"
                        z3="-0.00039044"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.20108803"
                        y3="3.07414607"
                        z3="-0.00023175"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.74386983"
                        y3="1.36201177"
                        z3="0.00055876"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.51207297"
                        y3="2.31767966"
                        z3="-0.90780276"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.51167852"
                        y3="2.31757763"
                        z3="0.90851189"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.12529999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9N3O3/c1-16-8-5-7(11)9-6(3-2-4-12-9)10(8)13(14)15/h2-5H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,15,12,7,10,11,8,9,6,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:25OO1O1N2NNC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;;s4s7;s5s7;s6s8;s1s9;s10s11;s7;s13;s4s14;s1;s12;s13;s14;s15;s6;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267187</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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(C10H9N3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.90966"
                        y3="0.47702"
                        z3="0.00009"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.71817"
                        y3="-3.0496"
                        z3="0.00251"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.72989"
                        y3="-2.0176"
                        z3="-0.0036"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.67992"
                        y3="0.95767"
                        z3="-0.00009"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.43769"
                        y3="-1.95688"
                        z3="0.00004"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.1785"
                        y3="3.13935"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.69685"
                        y3="-0.56629"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.3188"
                        y3="0.73687"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.75772"
                        y3="-0.65914"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.50828"
                        y3="1.94513"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.52694"
                        y3="0.55817"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.88877"
                        y3="1.8289"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.62549"
                        y3="-1.67012"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.00546"
                        y3="-1.43724"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.50547"
                        y3="-0.10652"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.70337"
                        y3="1.71556"
                        z3="0.00036"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.49498"
                        y3="2.73785"
                        z3="-0.00026"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.23263"
                        y3="-2.68448"
                        z3="0.00016"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.70228"
                        y3="-2.28109"
                        z3="-0.00013"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.58098"
                        y3="0.1011"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.70127"
                        y3="4.03572"
                        z3="-0.00039"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.20109"
                        y3="3.07415"
                        z3="-0.00023"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.74387"
                        y3="1.36201"
                        z3="0.00056"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.51207"
                        y3="2.31768"
                        z3="-0.9078"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.51168"
                        y3="2.31758"
                        z3="0.90851"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="C10H9N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.12529999999992</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/C10H9N3O3/c1-16-8-5-7(11)9-6(3-2-4-12-9)10(8)13(14)15/h2-5H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,15,12,7,10,11,8,9,6,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:25OO1O1N2NNC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;;s4s7;s5s7;s6s8;s1s9;s10s11;s7;s13;s4s14;s1;s12;s13;s14;s15;s6;s6;s16;s16;s16;/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-31067.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=000267187-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">000267187</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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 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">0.000283 0.000086 0.006306 0.001143</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">-1.071807e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1065.7705895215</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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="-2.909658"
                                 y3="0.477021"
                                 z3="0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.718165"
                                 y3="-3.049597"
                                 z3="0.002508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.729893"
                                 y3="-2.017595"
                                 z3="-0.003599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.679915"
                                 y3="0.957672"
                                 z3="-0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.437692"
                                 y3="-1.956884"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.178495"
                                 y3="3.139353"
                                 z3="-0.000272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.696851"
                                 y3="-0.566293"
                                 z3="0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.318801"
                                 y3="0.736873"
                                 z3="-0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.757724"
                                 y3="-0.659142"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.50828"
                                 y3="1.945126"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.52694"
                                 y3="0.558166"
                                 z3="-0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.888765"
                                 y3="1.8289"
                                 z3="-0.000218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.625489"
                                 y3="-1.670116"
                                 z3="0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.005461"
                                 y3="-1.437244"
                                 z3="-0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.505472"
                                 y3="-0.106516"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.703369"
                                 y3="1.715555"
                                 z3="0.000361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.494983"
                                 y3="2.737853"
                                 z3="-0.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.232633"
                                 y3="-2.684481"
                                 z3="0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.702279"
                                 y3="-2.281086"
                                 z3="-0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.580978"
                                 y3="0.101104"
                                 z3="-0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.701266"
                                 y3="4.035717"
                                 z3="-0.00039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.201088"
                                 y3="3.074146"
                                 z3="-0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.74387"
                                 y3="1.362012"
                                 z3="0.000559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.512073"
                                 y3="2.31768"
                                 z3="-0.907803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.511679"
                                 y3="2.317578"
                                 z3="0.908512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H9N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.12529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O3/c1-16-8-5-7(11)9-6(3-2-4-12-9)10(8)13(14)15/h2-5H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,15,12,7,10,11,8,9,6,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:25OO1O1N2NNC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;;s4s7;s5s7;s6s8;s1s9;s10s11;s7;s13;s4s14;s1;s12;s13;s14;s15;s6;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.152070 0.000000 2.501087 2.260999 0.000000 5.610201 5.254061 6.173998 0.000000 2.844394 1.308337 1.293632 5.044732 0.000000 4.878628 6.473054 6.470674 2.648395 5.728531 0.000000 3.754386 2.858159 3.721406 2.501002 2.547551 3.736816 0.000000 4.236436 4.299604 4.896839 1.378907 3.854164 2.406573 1.443975 0.000000 2.433452 2.390784 2.394756 3.798875 1.465091 4.263509 1.457535 2.502162 0.000000 3.719897 5.143096 5.117512 2.385595 4.360331 1.369440 2.518489 1.454929 2.895683 0.000000 1.385097 3.697307 2.842825 4.225782 2.516633 3.739239 2.491918 2.851347 1.439976 2.462880 0.000000 2.431375 4.881480 4.264421 3.673488 3.825373 2.447621 2.872478 2.462899 2.491490 1.401871 1.421982 0.000000 5.017744 2.719501 4.369223 2.831446 3.076575 4.830196 1.442496 2.426449 2.588778 3.783931 3.860447 4.308664 0.000000 6.217157 4.057719 5.764643 2.416941 4.473437 4.927783 2.467435 2.751655 3.842786 4.204324 4.952204 5.082587 1.399483 0.000000 6.441615 5.147897 6.521657 1.346863 5.278137 3.993806 2.846005 2.343680 4.298864 3.632134 5.076118 4.801578 2.445236 1.421565 0.000000 1.471035 5.622999 3.857989 6.428118 4.315101 5.085253 4.956689 5.116641 3.783650 4.217901 2.465034 2.816885 6.313438 7.412728 7.435545 0.000000 2.666958 5.839352 4.913176 4.538592 4.695087 2.703458 3.965037 3.452724 3.476079 2.154409 2.179921 1.092564 5.400698 6.138846 5.752824 2.433529 0.000000 5.210918 1.984673 4.018254 3.919171 2.767676 5.824086 2.184899 3.422439 2.839634 4.685931 4.257934 4.987077 1.087783 2.167607 3.436815 6.612445 6.069728 0.000000 7.164137 4.486752 6.437568 3.396289 5.150185 5.979184 3.460219 3.845653 4.745770 5.297405 5.950301 6.161953 2.164796 1.094360 2.183458 8.415270 7.225045 2.502375 0.000000 7.500063 6.165050 7.611684 2.085126 6.360794 4.561562 3.941048 3.323552 5.392561 4.470714 6.124995 5.736146 3.445597 2.201992 1.095363 8.440193 6.623424 4.355559 2.539083 0.000000 5.069821 7.226096 6.958121 3.659155 6.362893 1.015488 4.602012 3.356147 4.916335 2.099480 4.130165 2.719971 5.780201 5.938233 5.002166 4.978349 2.551070 6.741173 6.993431 5.525699 0.000000 5.732781 6.783972 7.088047 2.169963 6.209024 1.024670 3.938975 2.498254 4.763613 2.034769 4.497594 3.331340 4.779052 4.582538 3.437736 6.058744 3.711339 5.839494 5.561662 3.808261 1.781596 0.000000 2.036552 5.972319 3.934192 7.434788 4.684643 6.183312 5.772331 6.094816 4.469276 5.284421 3.315842 3.883274 7.054256 8.239415 8.379034 1.098924 3.528202 7.217527 9.198347 9.409712 6.066152 7.152891 0.000000 2.138973 6.119007 4.497110 6.404240 4.837265 4.847699 5.182341 5.163365 4.155961 4.138334 2.803658 2.818574 6.566676 7.576389 7.479748 1.106305 2.251405 6.954010 8.603452 8.440060 4.639749 5.834050 1.804369 0.000000 2.138996 6.118099 4.498540 6.403962 4.837124 4.847570 5.182048 5.163102 4.155782 4.138178 2.803634 2.818559 6.566393 7.576103 7.479450 1.106307 2.251570 6.953717 8.603170 8.439753 4.639721 5.833860 1.804378 1.816315 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H9N3O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.801918"
                                 y3="0.460028"
                                 z3="0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.625619"
                                 y3="-3.075986"
                                 z3="0.002606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.632888"
                                 y3="-2.035338"
                                 z3="-0.003501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.789672"
                                 y3="0.916625"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.340437"
                                 y3="-1.980188"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.297653"
                                 y3="3.104746"
                                 z3="-0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.800069"
                                 y3="-0.598794"
                                 z3="0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.42762"
                                 y3="0.701684"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.654892"
                                 y3="-0.685383"
                                 z3="0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.622306"
                                 y3="1.913414"
                                 z3="-0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.418863"
                                 y3="0.535223"
                                 z3="-0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.775227"
                                 y3="1.8032"
                                 z3="-0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.723949"
                                 y3="-1.706602"
                                 z3="0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.10491"
                                 y3="-1.47967"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.610642"
                                 y3="-0.151105"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.590292"
                                 y3="1.701966"
                                 z3="0.000459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.377528"
                                 y3="2.714753"
                                 z3="-0.000165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.326732"
                                 y3="-2.719267"
                                 z3="0.000262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.798091"
                                 y3="-2.326502"
                                 z3="-0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.687032"
                                 y3="0.051885"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.824285"
                                 y3="4.003155"
                                 z3="-0.000292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.319956"
                                 y3="3.03514"
                                 z3="-0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.632305"
                                 y3="1.352903"
                                 z3="0.000657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.396407"
                                 y3="2.303262"
                                 z3="-0.907705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.396014"
                                 y3="2.303159"
                                 z3="0.90861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H9N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.12529999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O3/c1-16-8-5-7(11)9-6(3-2-4-12-9)10(8)13(14)15/h2-5H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,15,12,7,10,11,8,9,6,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:25OO1O1N2NNC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;;s4s7;s5s7;s6s8;s1s9;s10s11;s7;s13;s4s14;s1;s12;s13;s14;s15;s6;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7448798 0.4900235 0.2961527</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= 6555 NPrTT= 34293 LenC2= 6005 LenP2D= 20528.</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= 178 RedAO= T EigKep= 1.32D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 175 175 175 175 175 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">-775.011762713517</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.927765788992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083996924525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.266960012530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.339194223538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.178940715909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088019296621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.258951034614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080010318705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.334198280426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075247245813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.339904813514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005706533088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341405672493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001500858979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341615886543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210214051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341630328188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014441644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341631484712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001156524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341655244966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023760253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341655436899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341655288957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000147942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341655445574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341655507232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341655508373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341655508642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341655508676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.341655508654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-775.341655509</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.718793319116e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.943380786062e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.330389209120e+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=129890006.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116080 IEndB=      116080 NGot=   939524096 MDV=   812501671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501671 LenY=   812469546</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=  15931 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= 939523664 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=129781503.</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= 15931 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= 8.84D-15 1.28D-09 XBig12= 9.00D+02 2.35D+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= 8.84D-15 1.28D-09 XBig12= 7.85D+02 8.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 2.21D+00 1.65D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 1.73D-03 4.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 4.98D-07 1.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 5.17D-11 1.10D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 9.16D-15 1.29D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 384 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 158.94 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">224.056 -0.383 193.487 0.035 -0.013 59.263</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">528.440 38.227 503.974 0.233 -0.092 89.451</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">PT1306.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 21:02:42 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.11195 -0.08098 -0.06013 -0.01310 0.01900 0.03151 0.04913 0.07266 0.07803 0.10601 0.11022 0.11456 0.11888 0.12551 0.13923 0.15010 0.15433 0.16280 0.17271 0.18683 0.19553 0.20230 0.21287 0.21765 0.22664 0.23479 0.25017 0.25611 0.26515 0.27799 0.27912 0.28364 0.29248 0.30353 0.30807 0.31922 0.33626 0.33767 0.34468 0.35459 0.35673 0.36765 0.37629 0.38054 0.38776 0.40224 0.41193 0.42031 0.42377 0.42611 0.44811 0.45275 0.47242 0.51117 0.51184 0.52137 0.52496 0.55927 0.57406 0.58139 0.58906 0.59889 0.60725 0.63010 0.67454 0.67766 0.68038 0.69700 0.69920 0.72680 0.74336 0.74580 0.75857 0.79641 0.80265 0.81672 0.84196 0.85593 0.89435 0.91668 0.93710 0.94803 0.97431 0.99084 1.00583 1.03148 1.03940 1.05320 1.08316 1.09263 1.12181 1.14289 1.15350 1.19742 1.21521 1.24424 1.29538 1.36216 1.39602 1.42080 1.47971 1.51776 1.63367 1.78381 1.81140 22.23466 22.45786 22.50081 22.54470 22.56491 22.60653 22.66872 22.69335 22.72141 22.76479 31.37503 31.47182 31.54170 41.49330 41.54308 41.60047</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 O N N N C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.197355 -0.269295 -0.196811 -0.066448 0.018901 -0.647313 0.431385 -0.236460 0.121629 0.416989 0.185390 -0.604002 -0.298051 -0.186134 -0.372739 -0.539285 0.249315 0.327051 0.233603 0.247076 0.310448 0.358664 0.264038 0.224709 0.224698</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.197355 -0.269295 -0.196811 -0.066448 0.018901 0.021798 0.431385 -0.236460 0.121629 0.416989 0.185390 -0.354687 0.029000 0.047469 -0.125664 0.174159</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">8.14335540e-01 3.10963932e+00 3.10925585e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.24055633e+02 -3.83485343e-01 1.93487339e+02 3.50904962e-02 -1.29690441e-02 5.92627973e+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">-71.9637 -4.0970 -0.0001 0.0007 0.0008 9.7064 10.2331 41.2330 89.5969</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">-71.9608 41.2270 89.5843 122.6657 178.5574 204.4645 209.9816 262.0783 272.4494 289.3995 328.1539 341.3328 366.4142 373.3154 419.1323 454.5613 475.2968 529.1072 534.2513 598.0428 631.0085 639.1028 641.3217 657.5809 691.5134 719.2307 737.8221 798.8456 813.0096 822.6820 838.5787 882.3269 945.6317 975.8327 1013.4416 1030.0856 1060.2303 1084.9498 1103.7749 1122.2996 1151.4636 1155.7210 1195.2766 1209.6826 1244.0127 1286.7641 1332.7482 1344.8305 1380.3076 1414.1222 1416.0378 1438.3417 1457.0068 1467.0468 1474.8776 1512.3855 1544.5235 1571.0780 1582.0981 1639.6136 2969.6622 3066.1434 3135.3206 3137.3776 3164.3118 3172.3213 3222.0464 3467.5919 3672.4814</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">14.1046 5.5030 4.0177 4.1147 4.1648 2.3523 3.5003 8.5402 1.4474 3.7892 8.3262 6.1498 5.7848 8.3475 2.4476 5.9920 1.3707 6.3473 4.3673 7.5924 6.2388 3.1099 4.2214 4.7198 9.1517 1.1952 9.1559 2.6606 5.6592 1.4155 2.4922 8.1647 1.4145 9.4718 1.3370 3.2752 2.0329 2.3154 1.2547 2.5599 2.1560 1.4619 4.5384 2.3758 1.8990 3.8339 4.9004 4.2172 2.8723 2.9480 1.8443 2.4678 2.1306 1.1000 1.0503 4.1004 4.4003 2.9333 2.0145 5.8624 1.0325 1.1048 1.0893 1.0999 1.0961 1.0899 1.0933 1.0504 1.0981</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0430 0.0055 0.0190 0.0365 0.0782 0.0579 0.0909 0.3456 0.0633 0.1870 0.5283 0.4222 0.4576 0.6854 0.2533 0.7295 0.1824 1.0470 0.7344 1.5999 1.4636 0.7484 1.0229 1.2025 2.5784 0.3643 2.9367 1.0004 2.2039 0.5644 1.0326 3.7450 0.7452 5.3141 0.8091 2.0475 1.3464 1.6058 0.9006 1.8997 1.6842 1.1504 3.8202 2.0484 1.7315 3.7401 5.1283 4.4937 3.2242 3.4734 2.1789 3.0081 2.6649 1.3948 1.3461 5.5259 6.1847 4.2659 2.9709 9.2855 5.3647 6.1195 6.3088 6.3788 6.4665 6.4621 6.6876 7.4413 8.7259</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.0032 2.4569 0.0888 9.2262 1.6338 1.2980 3.8651 1.7864 0.0092 10.1252 0.5385 10.4241 2.5865 0.4807 47.6218 9.6270 80.7662 3.5114 1.3437 4.5966 5.3386 0.0219 15.4087 3.3765 0.3359 134.6143 14.4985 23.4888 6.3399 43.8519 35.1662 8.8518 0.4475 18.2383 2.3612 20.8226 0.9018 40.8790 0.1490 6.0040 236.0903 27.1569 206.3262 128.2483 120.6439 98.1426 38.3232 10.9545 73.2610 6.0614 67.2456 23.5814 64.7244 76.0409 15.2328 61.1696 30.6138 58.6002 170.0468 470.6583 59.0895 38.9920 13.9796 11.8114 24.9121 8.1202 15.9094 131.9534 63.4772</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.12529999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9N3O3/c1-16-8-5-7(11)9-6(3-2-4-12-9)10(8)13(14)15/h2-5H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,13,15,12,7,10,11,8,9,6,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:25OO1O1N2NNC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;;s4s7;s5s7;s6s8;s1s9;s10s11;s7;s13;s4s14;s1;s12;s13;s14;s15;s6;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
