<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290735</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.64655"
                        y3="-2.53789"
                        z3="0.25371"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.95634"
                        y3="-1.65158"
                        z3="0.23466"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.7688"
                        y3="-0.91481"
                        z3="-0.80208"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.70772"
                        y3="-1.40563"
                        z3="-0.03346"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.16651"
                        y3="0.5357"
                        z3="0.02551"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.31905"
                        y3="2.6670"
                        z3="-0.26316"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.28253"
                        y3="0.77488"
                        z3="-0.28266"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.44556"
                        y3="1.70232"
                        z3="-0.46382"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.40241"
                        y3="-0.59253"
                        z3="-0.20315"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.07919"
                        y3="1.31277"
                        z3="-0.15765"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.91021"
                        y3="2.29183"
                        z3="0.86658"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.06627"
                        y3="-0.84983"
                        z3="0.08758"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.73304"
                        y3="-1.28751"
                        z3="-0.31194"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.29992"
                        y3="1.17541"
                        z3="-0.95341"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.18847"
                        y3="2.5088"
                        z3="-1.18211"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.72335"
                        y3="3.01243"
                        z3="0.71552"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.29414"
                        y3="1.51029"
                        z3="1.53539"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.10578"
                        y3="2.80364"
                        z3="1.40458"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.58655"
                        y3="-2.42227"
                        z3="0.05815"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.56735"
                        y3="3.33349"
                        z3="-0.23214"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.25936"
                        y3="3.01533"
                        z3="-0.11978"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.50585"
                        y3="-3.04485"
                        z3="0.19859"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C7H9N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.09319999999997</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/C7H9N3O3/c1-2-3-4(6(11)12)9-7(13)10-5(3)8/h9,11H,2,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,7,9,10,13,12,6,4,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,12.1,13.1/rA:22OO1O1NN2NC3CC3C3CC3C3HHHHHHHHH/rB:;;;;;;s7;s4s7;s5s6s7;s8;s2s4s5;s1s3s9;s8;s8;s11;s11;s11;s4;s6;s6;s1;/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-6571.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=000290735.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">000290735</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 16 14 14 14 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="22">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 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="22">0 0 0 2 2 2 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="22">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">13 22 12 13 9 12 19 10 12 10 20 21 8 9 10 11 14 15 13 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3751 0.9992 1.2069 1.205 1.3865 1.4728 1.0279 1.3489 1.3905 1.3794 1.0051 1.013 1.4985 1.375 1.4694 1.5275 1.1168 1.1102 1.5051 1.0969 1.098 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">13 9 9 12 10 10 10 20 8 8 9 7 7 7 11 11 14 4 4 7 5 5 6 8 8 8 16 16 17 2 2 4 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">22 12 19 19 12 20 21 21 9 10 10 11 14 15 14 15 15 7 13 13 6 7 7 16 17 18 17 18 18 4 5 5 3 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">112.6161 121.8236 119.7711 118.3357 121.4621 121.2398 119.2228 117.5069 123.6986 120.196 116.0988 111.693 110.7769 110.3707 109.341 110.7072 103.6658 121.3657 116.482 122.1479 115.8353 123.2061 120.9322 111.0428 111.2343 112.6389 106.9944 107.7733 106.8798 116.0768 127.8921 116.0301 120.1747 109.5435 130.2789</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">22 22 12 12 19 19 9 9 19 19 12 12 10 10 20 20 21 21 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 7 14 14 14 15 15 15 4 4 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">13 13 9 9 9 9 12 12 12 12 10 10 12 12 10 10 10 10 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">3 9 7 13 7 13 2 5 2 5 6 7 2 4 5 7 5 7 11 14 15 11 14 15 4 13 4 13 5 6 5 6 16 17 18 16 17 18 16 17 18 1 3 1 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">0.0155 179.4545 -0.8015 179.9429 -177.7167 3.0278 -179.8606 -0.1863 -2.9028 176.7715 177.1083 -1.0377 -179.2957 1.0751 168.6992 -13.1092 5.3093 -176.4991 -97.5702 24.5809 138.8126 81.4505 -156.3984 -42.1668 179.9227 -0.8644 0.8653 -179.9218 -179.0625 2.8829 0.0302 -178.0244 -176.7366 64.2206 -55.7512 60.2912 -58.7515 -178.7234 -53.3097 -172.3525 67.6757 -21.8082 157.5561 158.9426 -21.6931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 4656 NPrTT= 24171 LenC2= 4376 LenP2D= 15349.</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= 148 RedAO= T EigKep= 1.12D-03 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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 10 out of a maximum of 112</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="60">0.00382 0.00456 0.00653 0.01069 0.01266 0.01411 0.01578 0.01762 0.01867 0.01959 0.02004 0.02093 0.03628 0.04159 0.05329 0.05447 0.05681 0.05897 0.06201 0.09391 0.12881 0.15058 0.15785 0.15948 0.16003 0.16009 0.16032 0.16104 0.21825 0.23011 0.23788 0.24634 0.24988 0.25010 0.25071 0.25401 0.26134 0.29194 0.30903 0.31981 0.32543 0.32567 0.33043 0.33928 0.34068 0.34352 0.35384 0.40961 0.43176 0.44920 0.45485 0.46472 0.46985 0.47880 0.48814 0.50177 0.53904 0.55592 0.80251 1.01983</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.14967744D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00278296 0.00000418 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000490 0.00000370 0.00000370</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">2.65529 1.87754 2.38006 2.36575 2.62251 2.71734 1.93570 2.54394 2.63984 2.60296 1.91820 1.92585 2.86706 2.63609 2.78439 2.94065 2.07982 2.09508 2.82418 2.08754 2.08528 2.08892 1.91653 2.16951 2.07598 2.03758 2.10492 2.14493 2.04040 2.09772 2.18316 2.10609 1.99369 1.96811 1.92164 1.90717 1.88745 1.91780 1.85843 2.10031 2.02342 2.15945 2.02015 2.18195 2.08109 1.92568 1.92196 1.95758 1.88268 1.89067 1.88312 2.07985 2.18772 2.01561 2.12494 1.92603 2.23218 0.00276 -3.12990 0.00066 3.13948 3.12503 -0.01933 3.12561 -0.02108 0.00089 3.13739 -3.13957 0.00196 -3.12802 0.01903 3.11814 -0.02339 -0.00574 3.13592 -1.66930 0.44038 2.47570 1.44714 -2.72637 -0.69105 3.13759 -0.00100 0.01973 -3.11887 -3.14108 0.00044 -0.02206 3.11946 -3.06469 1.14217 -0.95519 1.08942 -0.98690 -3.08426 -0.93247 -3.00879 1.17704 0.07399 -3.05799 -3.07048 0.08073</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">0.00000 0.00000 0.00003 0.00009 -0.00006 0.00004 0.00000 -0.00003 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00008 -0.00002 0.00001 -0.00002 0.00000 0.00005 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">0.00006 -0.00003 -0.00003 0.00006 -0.00018 0.00018 0.00002 -0.00005 -0.00004 0.00005 0.00006 0.00005 0.00007 0.00012 -0.00004 0.00000 -0.00001 0.00002 0.00020 0.00005 0.00002 0.00006 0.00003 0.00004 0.00000 -0.00003 0.00012 0.00009 -0.00005 -0.00001 0.00006 0.00012 -0.00018 0.00012 0.00002 -0.00014 0.00016 -0.00005 -0.00013 0.00012 -0.00017 0.00005 -0.00003 0.00007 -0.00003 0.00002 -0.00007 -0.00020 0.00008 -0.00001 0.00019 0.00005 0.00019 -0.00018 0.00034 -0.00003 -0.00031 0.00005 0.00010 0.00035 0.00070 -0.00002 0.00032 -0.00083 -0.00117 -0.00047 -0.00081 0.00010 -0.00001 0.00060 0.00096 0.00040 0.00050 -0.00021 -0.00011 0.00151 0.00181 0.00159 0.00121 0.00151 0.00129 0.00033 -0.00003 0.00061 0.00024 -0.00055 -0.00066 -0.00082 -0.00093 0.00093 0.00087 0.00080 0.00071 0.00065 0.00058 0.00080 0.00074 0.00067 -0.00130 -0.00125 -0.00095 -0.00089</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">-0.00008 0.00001 0.00005 0.00006 -0.00001 -0.00002 -0.00002 -0.00003 -0.00014 -0.00001 -0.00003 -0.00003 -0.00005 0.00009 -0.00003 0.00004 -0.00004 0.00000 0.00003 -0.00003 -0.00003 -0.00005 0.00011 0.00006 0.00000 -0.00006 -0.00003 0.00002 -0.00008 0.00008 0.00006 -0.00005 -0.00002 -0.00001 -0.00013 -0.00002 -0.00001 -0.00001 0.00020 -0.00010 0.00015 -0.00006 -0.00003 0.00006 -0.00002 0.00000 0.00013 -0.00016 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00033 0.00014 0.00019 -0.00012 -0.00038 0.00113 0.00033 0.00079 -0.00001 -0.00131 -0.00143 -0.00098 -0.00110 0.00089 0.00035 0.00053 0.00066 0.00034 0.00085 -0.00052 -0.00002 0.00238 0.00227 0.00242 0.00208 0.00196 0.00212 -0.00036 0.00051 -0.00007 0.00080 -0.00040 -0.00095 -0.00067 -0.00123 0.00064 0.00058 0.00057 0.00083 0.00076 0.00076 0.00060 0.00054 0.00053 0.00091 0.00064 0.00008 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">-0.00002 -0.00002 0.00002 0.00012 -0.00019 0.00017 0.00000 -0.00008 -0.00017 0.00004 0.00003 0.00002 0.00003 0.00021 -0.00007 0.00004 -0.00005 0.00002 0.00023 0.00002 -0.00001 0.00002 0.00014 0.00009 -0.00001 -0.00009 0.00009 0.00009 -0.00014 0.00007 0.00012 0.00007 -0.00020 0.00010 -0.00011 -0.00015 0.00016 -0.00006 0.00007 0.00002 -0.00002 0.00000 -0.00007 0.00012 -0.00006 0.00002 0.00006 -0.00036 0.00006 0.00003 0.00021 0.00002 0.00016 -0.00019 0.00000 0.00011 -0.00011 -0.00007 -0.00028 0.00148 0.00102 0.00078 0.00031 -0.00214 -0.00260 -0.00145 -0.00191 0.00099 0.00035 0.00113 0.00162 0.00074 0.00135 -0.00073 -0.00012 0.00389 0.00408 0.00401 0.00328 0.00347 0.00340 -0.00002 0.00048 0.00055 0.00105 -0.00095 -0.00162 -0.00149 -0.00216 0.00157 0.00145 0.00137 0.00154 0.00141 0.00134 0.00140 0.00128 0.00120 -0.00039 -0.00061 -0.00087 -0.00109</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">2.65527 1.87752 2.38009 2.36587 2.62232 2.71750 1.93570 2.54386 2.63966 2.60300 1.91823 1.92587 2.86709 2.63629 2.78431 2.94068 2.07977 2.09510 2.82441 2.08757 2.08527 2.08893 1.91667 2.16960 2.07597 2.03749 2.10500 2.14502 2.04026 2.09778 2.18328 2.10616 1.99349 1.96821 1.92153 1.90702 1.88760 1.91774 1.85850 2.10033 2.02340 2.15945 2.02008 2.18207 2.08103 1.92570 1.92202 1.95722 1.88274 1.89069 1.88334 2.07986 2.18788 2.01542 2.12494 1.92614 2.23207 0.00269 -3.13018 0.00214 3.14050 3.12581 -0.01902 3.12347 -0.02368 -0.00056 3.13548 -3.13858 0.00230 -3.12689 0.02065 3.11889 -0.02204 -0.00647 3.13580 -1.66540 0.44446 2.47971 1.45042 -2.72289 -0.68765 3.13757 -0.00053 0.02027 -3.11782 3.14115 -0.00118 -0.02355 3.11730 -3.06312 1.14362 -0.95381 1.09096 -0.98549 -3.08292 -0.93107 -3.00751 1.17824 0.07360 -3.05860 -3.07135 0.07964</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">0.000089 0.000021 0.009106 0.002783</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">-3.511468e-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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">13 22 12 13 9 12 19 10 12 10 20 21 8 9 10 11 14 15 13 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4051 0.9935 1.2595 1.2519 1.3878 1.438 1.0243 1.3462 1.3969 1.3774 1.0151 1.0191 1.5172 1.395 1.4734 1.5561 1.1006 1.1087 1.4945 1.1047 1.1035 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">13 9 9 12 10 10 10 20 8 8 9 7 7 7 11 11 14 4 4 7 5 5 6 8 8 8 16 16 17 2 2 4 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">22 12 19 19 12 20 21 21 9 10 10 11 14 15 14 15 15 7 13 13 6 7 7 16 17 18 17 18 18 4 5 5 3 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">109.8088 124.3039 118.9447 116.7445 120.6028 122.8953 116.9065 120.1903 125.0861 120.6698 114.2301 112.7643 110.1019 109.273 108.1428 109.882 106.4802 120.339 115.9334 123.7274 115.7459 125.0164 119.2376 110.3335 110.12 112.1612 107.8696 108.3273 107.8951 119.1664 125.3469 115.486 121.7499 110.3532 127.8946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">22 22 12 12 19 19 9 9 19 19 12 12 10 10 20 20 21 21 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 7 14 14 14 15 15 15 4 4 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">13 13 9 9 9 9 12 12 12 12 10 10 12 12 10 10 10 10 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">3 9 7 13 7 13 2 5 2 5 6 7 2 4 5 7 5 7 11 14 15 11 14 15 4 13 4 13 5 6 5 6 16 17 18 16 17 18 16 17 18 1 3 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">0.1583 -179.3302 0.0376 179.8789 179.0511 -1.1076 179.0844 -1.2077 0.0511 179.759 -179.8841 0.1121 -179.2225 1.0902 178.6565 -1.3399 -0.3286 179.675 -95.6436 25.2319 141.8469 82.9151 -156.2094 -39.5943 179.7709 -0.0575 1.1303 -178.6981 180.0292 0.0253 -1.264 178.732 -175.5938 65.4416 -54.7281 62.4192 -56.5454 -176.7151 -53.4264 -172.391 67.4393 4.2391 -175.2096 -175.9256</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.646545"
                                 y3="-2.537889"
                                 z3="0.253708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.956339"
                                 y3="-1.651583"
                                 z3="0.234656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.768802"
                                 y3="-0.914812"
                                 z3="-0.802079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.707718"
                                 y3="-1.405629"
                                 z3="-0.033462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.166511"
                                 y3="0.535696"
                                 z3="0.025505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.319048"
                                 y3="2.6670"
                                 z3="-0.26316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.282533"
                                 y3="0.774879"
                                 z3="-0.282659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.445564"
                                 y3="1.702317"
                                 z3="-0.463821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.402413"
                                 y3="-0.59253"
                                 z3="-0.203151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.079188"
                                 y3="1.312767"
                                 z3="-0.157648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.910209"
                                 y3="2.291833"
                                 z3="0.866577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.066265"
                                 y3="-0.849825"
                                 z3="0.087576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.73304"
                                 y3="-1.287505"
                                 z3="-0.311938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.299924"
                                 y3="1.175409"
                                 z3="-0.953414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.188475"
                                 y3="2.508803"
                                 z3="-1.182108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.723352"
                                 y3="3.012431"
                                 z3="0.715519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.294136"
                                 y3="1.510289"
                                 z3="1.535393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.105782"
                                 y3="2.803644"
                                 z3="1.404577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.586549"
                                 y3="-2.422265"
                                 z3="0.058149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.567351"
                                 y3="3.333489"
                                 z3="-0.232137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.259355"
                                 y3="3.015328"
                                 z3="-0.119775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.505846"
                                 y3="-3.044845"
                                 z3="0.198591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C7H9N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.09319999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9N3O3/c1-2-3-4(6(11)12)9-7(13)10-5(3)8/h9,11H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,7,9,10,13,12,6,4,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,12.1,13.1/rA:22OO1O1NN2NC3CC3C3CC3C3HHHHHHHHH/rB:;;;;;;s7;s4s7;s5s6s7;s8;s2s4s5;s1s3s9;s8;s8;s11;s11;s11;s4;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9312553 0.7829694 0.4502599</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.11350 -0.04052 -0.00650 0.01224 0.04039 0.07557 0.07770 0.09256 0.09963 0.11616 0.12096 0.13530 0.14661 0.14964 0.16299 0.16735 0.18009 0.18710 0.19653 0.20147 0.22503 0.23136 0.23824 0.24877 0.26136 0.27321 0.28877 0.29016 0.30512 0.32462 0.32989 0.33835 0.35590 0.37213 0.38068 0.38301 0.39646 0.42118 0.42635 0.44018 0.44535 0.48499 0.49104 0.50018 0.53408 0.53853 0.54739 0.55358 0.56704 0.58966 0.60558 0.62661 0.64982 0.67659 0.68981 0.71622 0.72243 0.76864 0.77071 0.78400 0.80314 0.81288 0.84565 0.85767 0.87986 0.89506 0.91132 0.93854 0.95722 0.97975 0.99324 1.04341 1.05824 1.08222 1.09137 1.10789 1.11266 1.13638 1.17470 1.19459 1.32162 1.37501 1.41684 1.49881 1.57789 1.66082 1.69389 22.28433 22.43896 22.49316 22.56454 22.57219 22.64918 22.73257 31.44981 31.48073 31.55710 41.43223 41.51514 41.55604</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</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">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  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="148">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="148">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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">1.13228 0.85947 0.94644 0.88361 1.16631 1.06162 1.24344 0.39445 0.27320 0.48130 1.13242 0.85927 0.97211 0.82105 1.18070 1.19376 1.04686 0.30800 0.30941 0.36823 1.13245 0.85920 0.97398 0.84155 1.11097 1.25349 1.04743 0.22747 0.41004 0.33880 1.15922 0.83102 0.82910 0.76922 0.97009 0.99564 1.13016 0.10642 0.22097 0.44639 1.15964 0.83044 0.87696 0.72573 1.09922 0.94110 0.92188 0.22027 -0.02028 0.30977 1.15908 0.83128 0.82314 0.74199 1.00657 0.96075 1.18626 0.20237 0.17310 0.52912 1.17426 0.81398 0.74830 0.38436 0.89401 0.90979 0.82220 -0.10874 -0.12506 0.21201 1.17418 0.81424 0.71408 0.70923 0.90486 0.90553 0.89009 0.16618 0.17441 0.11498 1.17433 0.81393 0.75890 0.39354 0.84169 0.93156 0.81773 -0.04001 -0.03730 0.20350 1.17446 0.81405 0.77791 0.30400 0.91732 0.85315 0.76027 0.11779 -0.00066 0.18658 1.17422 0.81435 0.72695 0.67191 0.92185 0.92142 0.87684 0.21334 0.23139 0.13604 1.17445 0.81427 0.79077 0.19820 0.83387 0.89194 0.79388 0.16469 0.18790 0.16747 1.17453 0.81383 0.80500 0.20346 0.91793 0.80386 0.76286 0.14874 0.10467 0.14022 0.50129 0.21078 0.51232 0.28003 0.51372 0.25427 0.51256 0.25291 0.51636 0.26931 0.47818 0.16224 0.50002 0.17429 0.48807 0.17008 0.46395 0.13719</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.3931 2.6933 0.2030</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0316</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.9364 -55.5813 -77.7397</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.0204 4.2822 0.4765</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.1839 20.1712 -1.9872 -14.0204 4.2822 0.4765</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">46.4952 0.1717 14.8203 21.0931 10.4909 11.4186 -4.4696 -8.8152 1.5069 -6.5839</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1754.4740 -1068.1033 -172.3984 -148.4738 77.4987 -171.8197 -11.9788 22.5108 -8.8455 -397.8249 -291.5223 -263.1482 -10.1468 11.2305 5.0722</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="1.516983"
                                 y3="-2.714857"
                                 z3="-0.117984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.002329"
                                 y3="-1.683627"
                                 z3="0.27569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.877869"
                                 y3="-0.838404"
                                 z3="-0.258789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.704544"
                                 y3="-1.388219"
                                 z3="0.047343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.16882"
                                 y3="0.509876"
                                 z3="0.016338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.315867"
                                 y3="2.636267"
                                 z3="-0.250924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.301632"
                                 y3="0.783091"
                                 z3="-0.269715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.457823"
                                 y3="1.744401"
                                 z3="-0.472061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.422616"
                                 y3="-0.600498"
                                 z3="-0.139513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.080758"
                                 y3="1.281856"
                                 z3="-0.16371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.953828"
                                 y3="2.378462"
                                 z3="0.859653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.046848"
                                 y3="-0.877801"
                                 z3="0.120831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.727747"
                                 y3="-1.327222"
                                 z3="-0.184386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.30628"
                                 y3="1.222434"
                                 z3="-0.940014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.15114"
                                 y3="2.54215"
                                 z3="-1.178237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.740088"
                                 y3="3.127903"
                                 z3="0.658522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.386242"
                                 y3="1.600872"
                                 z3="1.512376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.136488"
                                 y3="2.872892"
                                 z3="1.415906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.592466"
                                 y3="-2.403378"
                                 z3="0.12569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.573119"
                                 y3="3.318413"
                                 z3="-0.366529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.285409"
                                 y3="2.94168"
                                 z3="-0.178099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.389723"
                                 y3="-3.189288"
                                 z3="-0.13749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H9N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.09319999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9N3O3/c1-2-3-4(6(11)12)9-7(13)10-5(3)8/h9,11H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,7,9,10,13,12,6,4,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,12.1,13.1/rA:22OO1O1NN2NC3CC3C3CC3C3HHHHHHHHH/rB:;;;;;;s7;s4s7;s5s6s7;s8;s2s4s5;s1s3s9;s8;s8;s11;s11;s11;s4;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.652160 0.000000 2.322265 5.964629 0.000000 2.592775 2.327923 3.637265 0.000000 4.899192 2.360817 5.230930 2.397463 0.000000 6.056173 4.667222 5.446175 4.081564 2.306620 0.000000 3.706175 4.159124 3.044071 2.414021 2.501920 2.459861 0.000000 4.473684 5.674809 2.955148 3.841733 3.862010 2.921931 1.517181 0.000000 2.380886 3.616049 2.469635 1.387771 2.823607 3.675783 1.394957 2.584723 0.000000 4.766976 3.560842 4.491690 2.704696 1.346198 1.377429 1.473434 2.598735 2.409144 0.000000 5.204662 6.434677 3.528880 4.681310 4.604239 3.462766 2.559382 1.556123 3.495303 3.385045 0.000000 4.016553 1.259476 4.939484 1.437953 1.396941 3.608492 2.902834 4.417033 2.498585 2.382942 5.211000 0.000000 1.405119 4.765744 1.251903 2.444066 4.312593 4.997726 2.548432 3.096851 1.494494 3.833461 3.856582 3.813490 0.000000 4.098901 6.172881 2.244513 4.105538 4.631292 3.948888 2.158921 1.100595 2.740817 3.475372 2.167815 4.948344 2.721475 0.000000 5.375323 6.101016 3.905782 4.515906 4.071766 2.637212 2.154383 1.108667 3.389090 2.756624 2.196383 4.859092 4.036367 1.769957 0.000000 6.019700 7.501515 4.073332 5.712651 5.600343 4.185638 3.507968 2.199204 4.461895 4.322363 1.104681 6.264945 4.645801 2.524741 2.498309 0.000000 4.694593 6.430709 3.054307 4.542460 4.917010 4.229288 2.861855 2.195576 3.380916 3.864082 1.103483 5.266166 3.447659 2.482705 3.106587 1.784964 0.000000 5.806938 6.260332 4.428401 4.839362 4.297405 2.974619 2.811685 2.222874 3.872128 3.153215 1.105407 5.087096 4.533375 3.105283 2.615184 1.791702 1.785841 0.000000 2.146199 2.519519 3.826251 1.024328 3.314196 5.105210 3.333067 4.665304 2.085929 3.728690 5.467020 2.107756 2.576364 4.762874 5.403576 6.479575 5.179732 5.700260 0.000000 6.389886 5.597670 5.403708 4.726620 3.252803 1.015067 2.683732 2.571648 4.049800 2.108648 2.961839 4.474104 5.187397 3.607346 2.057795 3.473379 3.903594 2.509646 5.742956 0.000000 6.816026 4.702485 6.399609 4.614974 2.442350 1.019114 3.370561 3.941025 4.458914 2.050953 4.400600 3.838582 5.859095 4.961848 3.601357 5.098062 5.145852 3.775575 5.614979 1.763341 0.000000 0.993549 5.613551 2.404091 3.585038 5.872630 6.905168 4.489699 5.032064 3.251361 5.660040 5.673107 5.009277 1.976790 4.484897 5.955386 6.376778 5.066331 6.382293 3.095217 7.154094 7.710206 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9080954 0.7869926 0.4388729</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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 4656 NPrTT= 24171 LenC2= 4369 LenP2D= 15304.</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= 148 RedAO= T EigKep= 1.16D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22.</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">-660.933171950356</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.939003091672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005831141316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.803847520136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.135155571535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.468199895273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.335647624863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.468384538833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184643560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.285222407426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.183162131407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.807308871338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.477913536088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.241061792485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.566247078853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.905104606515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.664042814030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.139738348101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.765366258414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.230000868219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.090262520118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.267613063369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037612195150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.285166288196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017553224827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.287563584127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002397295931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.288325738006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000762153879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.288370845055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045107049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.288378700272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007855217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.288379708422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001008150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.288380050740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000342318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.288380225578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.288380235331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.288380235629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.288380235662</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">-661.288380235676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-661.288380236</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.588497170447e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.154715669611e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.030671866588e+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=62531833.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86082 IEndB=       86082 NGot=   939524096 MDV=   878646164</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646164 LenY=   878623819</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=  11026 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">2.12178996e+00 1.05961336e+00 7.98706803e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 8 7 7 7 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">-0.007061976 -0.028489329 0.013062623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063154757 -0.043628361 0.009775458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059416085 0.031037364 -0.031303191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002840167 0.014076443 0.000558977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000730333 0.004650552 -0.001133299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004832826 -0.005086826 0.003735407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007372374 0.015220107 -0.006061441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013301283 -0.000084324 -0.016856868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002470332 -0.015915396 -0.000967163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008066757 -0.009319873 0.000066912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006731791 0.004533745 0.006461131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061855531 0.027800370 -0.008055452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050054320 -0.014992672 0.021560127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007730880 0.003595370 0.005866699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002437351 0.000551872 0.002134981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003849127 0.003893638 -0.000930077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001078940 -0.003940430 0.002054302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005646431 0.003500410 0.003609106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002327896 0.003956206 0.000499170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009193601 0.006567553 -0.002056002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007018329 -0.003411252 -0.000349029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003968279 0.005484834 -0.001672372</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063154757</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018438516</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">-661.302027200967</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302057736453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030535486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302057401179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000335273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302057918189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000517010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302058046505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302058053332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302058054110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302058054157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302058054144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302058054163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-661.302058054</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">6.583535898007e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.142718021781e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.024945372980e+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=62531833.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86082 IEndB=       86082 NGot=   939524096 MDV=   878646164</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646164 LenY=   878623819</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=  11026 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="148">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-18.843271 -18.800069 -18.723424 -14.054690 -14.036876 -13.994975 -10.075101 -10.019935 -10.009173 -9.998203 -9.953120 -9.925230 -9.904755 -1.050050 -0.970142 -0.958752 -0.901139 -0.876760 -0.811969 -0.760236 -0.700471 -0.660980 -0.613555 -0.590393 -0.565114 -0.532584 -0.512519 -0.499644 -0.470984 -0.445557 -0.440395 -0.426767 -0.413798 -0.402218 -0.398379 -0.376801 -0.363300 -0.346221 -0.341184 -0.333842 -0.322784 -0.310458 -0.305333 -0.267518 -0.228091 -0.222082 -0.206876 -0.204398 -0.126352 -0.042761 -0.012206 0.008943 0.034991 0.070346 0.077486 0.090507 0.096530 0.106082 0.115728 0.129721 0.133143 0.146897 0.156125 0.163685 0.177127 0.182676 0.192510 0.202172 0.222605 0.231377 0.237904 0.245930 0.251811 0.272278 0.285419 0.287685 0.296546 0.312572 0.327777 0.332020 0.351850 0.366923 0.372107 0.380939 0.382944 0.410871 0.415432 0.422243 0.440743 0.477198 0.485098 0.487553 0.516648 0.523298 0.535040 0.546973 0.557740 0.577409 0.588221 0.634440 0.638356 0.676529 0.688717 0.693931 0.720462 0.764309 0.783119 0.786708 0.794098 0.807271 0.842294 0.863025 0.878126 0.892431 0.899539 0.937956 0.955805 0.980170 0.996876 1.046563 1.060194 1.083109 1.100893 1.102173 1.116571 1.135612 1.156386 1.190729 1.325060 1.372433 1.423776 1.496518 1.615045 1.667559 1.700121 22.271852 22.431329 22.486495 22.559752 22.570486 22.634419 22.713055 31.447462 31.472856 31.554730 41.437471 41.508255 41.557767</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1226S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T01:16:33.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O N N N 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="22">-0.442133 -0.191819 -0.195371 -0.458221 -0.064735 -0.613659 0.274900 -0.567780 0.142115 0.095133 -0.688313 -0.017448 0.124898 0.287927 0.207651 0.232019 0.234524 0.214324 0.359581 0.325697 0.341856 0.398855</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <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>
                           <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">9   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">10  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">11  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="148">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="148">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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="148">1.13233 0.85942 0.94904 0.89479 1.16095 1.02302 1.26919 0.39044 0.25330 0.51991 1.13252 0.85919 0.97519 0.84730 1.14282 1.19026 1.04588 0.31876 0.33895 0.38479 1.13255 0.85913 0.97751 0.86371 1.08489 1.26853 1.01789 0.22813 0.42102 0.37357 1.15917 0.83106 0.82851 0.75518 0.97232 1.00924 1.13310 0.08110 0.22598 0.44120 1.15967 0.83040 0.87943 0.73324 1.09617 0.94408 0.91348 0.21403 -0.01458 0.30382 1.15907 0.83130 0.82088 0.74592 1.00465 0.96125 1.18431 0.21858 0.17537 0.52455 1.17431 0.81398 0.74987 0.41184 0.89237 0.90245 0.80338 -0.10544 -0.12535 0.20591 1.17423 0.81423 0.71748 0.70873 0.90171 0.89638 0.88584 0.15044 0.15969 0.12256 1.17434 0.81396 0.75866 0.40395 0.83802 0.92743 0.81974 -0.05198 -0.04633 0.21017 1.17446 0.81406 0.77814 0.29967 0.91639 0.85460 0.76361 0.11445 -0.00589 0.18927 1.17426 0.81437 0.72582 0.68681 0.91614 0.91625 0.86687 0.20742 0.22969 0.14357 1.17448 0.81432 0.78936 0.20629 0.83167 0.88095 0.78755 0.16403 0.19451 0.17642 1.17461 0.81384 0.80357 0.23709 0.91160 0.79693 0.73721 0.12999 0.08744 0.17428 0.50774 0.21725 0.51431 0.29177 0.51050 0.26192 0.50932 0.24726 0.51102 0.27459 0.47838 0.14770 0.49327 0.17603 0.48430 0.17033 0.46724 0.13097</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O N N N 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="22">-0.452392 -0.235659 -0.226908 -0.436856 -0.059732 -0.625890 0.276680 -0.531284 0.152033 0.101253 -0.681195 -0.019579 0.133432 0.275010 0.193919 0.227573 0.243424 0.214386 0.373918 0.330701 0.345372 0.401794</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">2.17325917e+00 1.15781810e+00 -2.62605299e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.5239 2.9429 -0.6675</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2944</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.8734 -56.0858 -76.4366</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.9592 2.1611 -0.7006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.4081 20.3794 0.0287 -14.9592 2.1611 -0.7006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.5382 2.5902 6.9726 25.4408 15.4459 -2.2756 -0.9226 -8.1796 -5.0323 -1.9069</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1828.1461 -1123.4162 -148.7407 -165.4956 36.8996 -193.0281 -26.6141 7.8683 -11.5952 -411.7717 -282.6216 -264.8546 3.5714 5.1769 -4.8172</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">-661.3020581</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.045E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.478E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-15.1729559,15.1516126,0.0213432,-11.1218291,1.6067179,-0.5209106</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H9N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.1732592 1.1578181 -0.2626053</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="1.51698257"
                        y3="-2.71485687"
                        z3="-0.11798374">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007435 0.000004200 0.000005342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000025609 -0.000016167 0.000002251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000079912 0.000019660 -0.000013117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000088239 0.000042818 0.000009744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000048569 -0.000022690 0.000016717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000021640 0.000015329 0.000047513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004405 0.000092640 -0.000013736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000026724 0.000003801 -0.000011829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000087873 -0.000079947 0.000006585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020538 -0.000055371 -0.000054233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000033302 -0.000013272 0.000019303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000056488 0.000075193 -0.000026303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000067040 -0.000071909 0.000033018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000029590 -0.000004433 -0.000008411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007673 0.000011394 0.000012774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007466 0.000001591 -0.000006991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012628 -0.000004162 -0.000006246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009709 -0.000001821 -0.000014709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011587 0.000007453 0.000023999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000016747 0.000009290 -0.000015652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003124 -0.000002710 -0.000005348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000019023 -0.000010887 -0.000000672</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.0023287"
                        y3="-1.68362717"
                        z3="0.27569032"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.87786947"
                        y3="-0.83840442"
                        z3="-0.25878854"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.7045435"
                        y3="-1.38821867"
                        z3="0.04734349"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.16881974"
                        y3="0.50987592"
                        z3="0.01633787"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.31586661"
                        y3="2.63626687"
                        z3="-0.25092402"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.30163157"
                        y3="0.78309054"
                        z3="-0.26971475"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.45782257"
                        y3="1.74440096"
                        z3="-0.47206129"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.42261568"
                        y3="-0.60049774"
                        z3="-0.13951271"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.08075849"
                        y3="1.28185609"
                        z3="-0.16371004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.95382799"
                        y3="2.37846186"
                        z3="0.85965299"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.04684816"
                        y3="-0.87780138"
                        z3="0.12083103"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.72774728"
                        y3="-1.32722248"
                        z3="-0.18438605"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.30628012"
                        y3="1.22243446"
                        z3="-0.94001374"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.15113966"
                        y3="2.54215006"
                        z3="-1.17823722"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.74008791"
                        y3="3.12790282"
                        z3="0.65852183"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.38624191"
                        y3="1.60087227"
                        z3="1.512376"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.13648756"
                        y3="2.87289205"
                        z3="1.41590645"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.59246637"
                        y3="-2.40337792"
                        z3="0.12568996"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.57311896"
                        y3="3.3184126"
                        z3="-0.3665295"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.28540933"
                        y3="2.94168033"
                        z3="-0.17809912"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.38972254"
                        y3="-3.18928814"
                        z3="-0.13749022"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.09319999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H9N3O3/c1-2-3-4(6(11)12)9-7(13)10-5(3)8/h9,11H,2,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,7,9,10,13,12,6,4,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,12.1,13.1/rA:22OO1O1NN2NC3CC3C3CC3C3HHHHHHHHH/rB:;;;;;;s7;s4s7;s5s6s7;s8;s2s4s5;s1s3s9;s8;s8;s11;s11;s11;s4;s6;s6;s1;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290735</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H9N3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.51698"
                        y3="-2.71486"
                        z3="-0.11798"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.00233"
                        y3="-1.68363"
                        z3="0.27569"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.87787"
                        y3="-0.8384"
                        z3="-0.25879"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.70454"
                        y3="-1.38822"
                        z3="0.04734"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.16882"
                        y3="0.50988"
                        z3="0.01634"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.31587"
                        y3="2.63627"
                        z3="-0.25092"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.30163"
                        y3="0.78309"
                        z3="-0.26972"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.45782"
                        y3="1.7444"
                        z3="-0.47206"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.42262"
                        y3="-0.6005"
                        z3="-0.13951"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.08076"
                        y3="1.28186"
                        z3="-0.16371"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.95383"
                        y3="2.37846"
                        z3="0.85965"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.04685"
                        y3="-0.8778"
                        z3="0.12083"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.72775"
                        y3="-1.32722"
                        z3="-0.18439"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.30628"
                        y3="1.22243"
                        z3="-0.94001"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.15114"
                        y3="2.54215"
                        z3="-1.17824"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.74009"
                        y3="3.1279"
                        z3="0.65852"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.38624"
                        y3="1.60087"
                        z3="1.51238"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.13649"
                        y3="2.87289"
                        z3="1.41591"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.59247"
                        y3="-2.40338"
                        z3="0.12569"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.57312"
                        y3="3.31841"
                        z3="-0.36653"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.28541"
                        y3="2.94168"
                        z3="-0.1781"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.38972"
                        y3="-3.18929"
                        z3="-0.13749"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <formula concise="C7H9N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.09319999999997</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/C7H9N3O3/c1-2-3-4(6(11)12)9-7(13)10-5(3)8/h9,11H,2,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,7,9,10,13,12,6,4,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,12.1,13.1/rA:22OO1O1NN2NC3CC3C3CC3C3HHHHHHHHH/rB:;;;;;;s7;s4s7;s5s6s7;s8;s2s4s5;s1s3s9;s8;s8;s11;s11;s11;s4;s6;s6;s1;/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-7158.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=000290735-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">000290735</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 16 14 14 14 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="22">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 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="22">0 0 0 2 2 2 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="22">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">0.000218 0.000057 0.029135 0.008976</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.151188e-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">798.1169819992</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="1.516983"
                                 y3="-2.714857"
                                 z3="-0.117984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.002329"
                                 y3="-1.683627"
                                 z3="0.27569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.877869"
                                 y3="-0.838404"
                                 z3="-0.258789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.704544"
                                 y3="-1.388219"
                                 z3="0.047343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.16882"
                                 y3="0.509876"
                                 z3="0.016338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.315867"
                                 y3="2.636267"
                                 z3="-0.250924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.301632"
                                 y3="0.783091"
                                 z3="-0.269715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.457823"
                                 y3="1.744401"
                                 z3="-0.472061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.422616"
                                 y3="-0.600498"
                                 z3="-0.139513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.080758"
                                 y3="1.281856"
                                 z3="-0.16371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.953828"
                                 y3="2.378462"
                                 z3="0.859653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.046848"
                                 y3="-0.877801"
                                 z3="0.120831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.727747"
                                 y3="-1.327222"
                                 z3="-0.184386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.30628"
                                 y3="1.222434"
                                 z3="-0.940014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.15114"
                                 y3="2.54215"
                                 z3="-1.178237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.740088"
                                 y3="3.127903"
                                 z3="0.658522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.386242"
                                 y3="1.600872"
                                 z3="1.512376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.136488"
                                 y3="2.872892"
                                 z3="1.415906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.592466"
                                 y3="-2.403378"
                                 z3="0.12569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.573119"
                                 y3="3.318413"
                                 z3="-0.366529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.285409"
                                 y3="2.94168"
                                 z3="-0.178099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.389723"
                                 y3="-3.189288"
                                 z3="-0.13749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H9N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.09319999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9N3O3/c1-2-3-4(6(11)12)9-7(13)10-5(3)8/h9,11H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,7,9,10,13,12,6,4,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,12.1,13.1/rA:22OO1O1NN2NC3CC3C3CC3C3HHHHHHHHH/rB:;;;;;;s7;s4s7;s5s6s7;s8;s2s4s5;s1s3s9;s8;s8;s11;s11;s11;s4;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.652160 0.000000 2.322265 5.964629 0.000000 2.592775 2.327923 3.637265 0.000000 4.899193 2.360817 5.230930 2.397463 0.000000 6.056174 4.667222 5.446175 4.081564 2.306620 0.000000 3.706176 4.159125 3.044070 2.414022 2.501920 2.459861 0.000000 4.473684 5.674810 2.955148 3.841734 3.862010 2.921931 1.517181 0.000000 2.380886 3.616049 2.469634 1.387771 2.823608 3.675783 1.394958 2.584723 0.000000 4.766976 3.560842 4.491689 2.704696 1.346198 1.377429 1.473433 2.598735 2.409144 0.000000 5.204662 6.434677 3.528880 4.681311 4.604239 3.462766 2.559381 1.556122 3.495303 3.385045 0.000000 4.016553 1.259476 4.939484 1.437952 1.396941 3.608491 2.902834 4.417033 2.498585 2.382942 5.210999 0.000000 1.405120 4.765744 1.251902 2.444066 4.312592 4.997725 2.548432 3.096851 1.494493 3.833460 3.856582 3.813490 0.000000 4.098900 6.172881 2.244512 4.105538 4.631292 3.948888 2.158920 1.100595 2.740816 3.475371 2.167816 4.948343 2.721474 0.000000 5.375323 6.101016 3.905781 4.515906 4.071766 2.637213 2.154383 1.108667 3.389090 2.756624 2.196383 4.859091 4.036367 1.769957 0.000000 6.019700 7.501515 4.073332 5.712652 5.600343 4.185638 3.507967 2.199204 4.461895 4.322363 1.104681 6.264945 4.645801 2.524741 2.498309 0.000000 4.694593 6.430709 3.054307 4.542460 4.917010 4.229288 2.861855 2.195576 3.380916 3.864081 1.103483 5.266166 3.447659 2.482705 3.106586 1.784964 0.000000 5.806938 6.260333 4.428400 4.839363 4.297406 2.974619 2.811685 2.222874 3.872129 3.153215 1.105406 5.087096 4.533374 3.105283 2.615183 1.791701 1.785841 0.000000 2.146199 2.519520 3.826250 1.024328 3.314197 5.105210 3.333068 4.665304 2.085929 3.728690 5.467020 2.107756 2.576363 4.762874 5.403576 6.479575 5.179731 5.700260 0.000000 6.389886 5.597670 5.403707 4.726621 3.252803 1.015068 2.683732 2.571649 4.049801 2.108648 2.961839 4.474104 5.187397 3.607347 2.057796 3.473379 3.903594 2.509645 5.742956 0.000000 6.816026 4.702485 6.399608 4.614974 2.442349 1.019113 3.370561 3.941025 4.458914 2.050953 4.400599 3.838581 5.859094 4.961847 3.601357 5.098062 5.145852 3.775575 5.614979 1.763341 0.000000 0.993549 5.613551 2.404091 3.585039 5.872631 6.905169 4.489700 5.032063 3.251361 5.660040 5.673107 5.009278 1.976791 4.484897 5.955386 6.376778 5.066330 6.382293 3.095217 7.154094 7.710206 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H9N3O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.336202"
                                 y3="-2.79946"
                                 z3="-0.019601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.144582"
                                 y3="-1.583971"
                                 z3="0.276639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.772911"
                                 y3="-0.980889"
                                 z3="-0.166492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.833277"
                                 y3="-1.383481"
                                 z3="0.084559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.220098"
                                 y3="0.570191"
                                 z3="-0.003308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.278724"
                                 y3="2.656402"
                                 z3="-0.289729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.26382"
                                 y3="0.740712"
                                 z3="-0.249638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.460661"
                                 y3="1.652033"
                                 z3="-0.446877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.327386"
                                 y3="-0.644179"
                                 z3="-0.0949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.099241"
                                 y3="1.295426"
                                 z3="-0.176403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.958556"
                                 y3="2.288412"
                                 z3="0.883025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.155266"
                                 y3="-0.819257"
                                 z3="0.125813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.603137"
                                 y3="-1.422556"
                                 z3="-0.104706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.295586"
                                 y3="1.089119"
                                 z3="-0.891104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.19815"
                                 y3="2.449231"
                                 z3="-1.171243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.77736"
                                 y3="3.002697"
                                 z3="0.683835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.348401"
                                 y3="1.505484"
                                 z3="1.555869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.152106"
                                 y3="2.824078"
                                 z3="1.416526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.763054"
                                 y3="-2.400806"
                                 z3="0.181329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.507539"
                                 y3="3.306618"
                                 z3="-0.403104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.23645"
                                 y3="3.00107"
                                 z3="-0.239167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.189574"
                                 y3="-3.308265"
                                 z3="-0.015847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H9N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.09319999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9N3O3/c1-2-3-4(6(11)12)9-7(13)10-5(3)8/h9,11H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,7,9,10,13,12,6,4,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,10.2,12.1,13.1/rA:22OO1O1NN2NC3CC3C3CC3C3HHHHHHHHH/rB:;;;;;;s7;s4s7;s5s6s7;s8;s2s4s5;s1s3s9;s8;s8;s11;s11;s11;s4;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9080954 0.7869926 0.4388729</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= 4656 NPrTT= 24171 LenC2= 4369 LenP2D= 15304.</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= 148 RedAO= T EigKep= 1.16D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22.</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">-660.942221122154</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.943051028701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000829906547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.821258374537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.121792654164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.026194698993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.795063675543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.026289913964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095214971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.509864887718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.516425026247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.116599235370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.606734347652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.689935202452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.426664032918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.129657224856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.439722022404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.066767216839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.062890008016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.233933001478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167165784638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.287247980460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053314978983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.299051838018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011803857558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.301876251859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002824413841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302056758708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180506849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302074245151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017486443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302077464381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003219230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302078144149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000679768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302078250434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302078254278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302078254819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302078254858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302078254873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-661.302078254876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-661.302078255</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.583534913699e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.142717791351e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.024945239727e+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=62532077.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86326 IEndB=       86326 NGot=   939524096 MDV=   878645920</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878645920 LenY=   878623575</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=  11026 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523724 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=62452402.</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= 11026 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 6.96D-15 1.45D-09 XBig12= 4.70D+02 1.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 6.96D-15 1.45D-09 XBig12= 1.56D+02 2.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 6.96D-15 1.45D-09 XBig12= 8.71D-01 1.49D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 6.96D-15 1.45D-09 XBig12= 6.05D-04 2.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 6.96D-15 1.45D-09 XBig12= 9.62D-08 3.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 6.96D-15 1.45D-09 XBig12= 8.01D-12 2.80D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.96D-15 1.45D-09 XBig12= 1.38D-15 3.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 325 with 69 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 111.90 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">133.116 5.661 146.338 -3.113 -5.300 56.249</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">268.585 29.156 326.002 -14.030 -23.297 86.859</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">PT898.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T01:20:24.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.84327 -18.80007 -18.72342 -14.05469 -14.03688 -13.99498 -10.07510 -10.01994 -10.00918 -9.99820 -9.95312 -9.92523 -9.90475 -1.05005 -0.97014 -0.95875 -0.90114 -0.87676 -0.81197 -0.76024 -0.70047 -0.66098 -0.61356 -0.59039 -0.56512 -0.53259 -0.51252 -0.49964 -0.47099 -0.44556 -0.44040 -0.42677 -0.41380 -0.40222 -0.39838 -0.37680 -0.36330 -0.34622 -0.34118 -0.33384 -0.32279 -0.31046 -0.30533 -0.26752 -0.22809 -0.22208 -0.20688 -0.20440</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.12635 -0.04276 -0.01221 0.00894 0.03499 0.07034 0.07748 0.09051 0.09653 0.10608 0.11573 0.12972 0.13315 0.14690 0.15611 0.16368 0.17713 0.18268 0.19250 0.20216 0.22259 0.23138 0.23791 0.24591 0.25179 0.27226 0.28541 0.28768 0.29653 0.31254 0.32777 0.33202 0.35185 0.36692 0.37212 0.38093 0.38293 0.41087 0.41543 0.42225 0.44073 0.47720 0.48510 0.48755 0.51665 0.52330 0.53504 0.54697 0.55774 0.57741 0.58822 0.63445 0.63836 0.67653 0.68871 0.69393 0.72046 0.76431 0.78312 0.78671 0.79409 0.80729 0.84229 0.86303 0.87813 0.89243 0.89954 0.93796 0.95581 0.98017 0.99687 1.04657 1.06019 1.08311 1.10089 1.10217 1.11658 1.13561 1.15638 1.19073 1.32507 1.37242 1.42377 1.49650 1.61504 1.66756 1.70012 22.27185 22.43133 22.48649 22.55975 22.57049 22.63442 22.71305 31.44746 31.47285 31.55473 41.43747 41.50825 41.55777</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O N N N 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="22">-0.452382 -0.235662 -0.226913 -0.436835 -0.059693 -0.625888 0.276671 -0.531350 0.152108 0.101278 -0.681160 -0.019670 0.133392 0.275015 0.193956 0.227566 0.243414 0.214378 0.373908 0.330706 0.345366 0.401795</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.050588 -0.235662 -0.226913 -0.062927 -0.059693 0.050184 0.276671 -0.062378 0.152108 0.101278 0.004198 -0.019670 0.133392</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">2.22181774e+00 1.06644663e+00 -2.42537580e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.33116270e+02 5.66124276e+00 1.46338344e+02 -3.11297395e+00 -5.30026109e+00 5.62493968e+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">-11.8498 -4.6947 0.0010 0.0011 0.0012 13.4989 50.7799 56.6769 70.4593</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">50.7606 56.6682 70.3697 129.0515 175.3207 189.3385 196.7111 206.0785 325.6412 356.3333 372.9104 389.5834 410.0739 418.1178 464.2091 504.2572 543.2833 597.5758 612.2918 618.2912 628.5989 695.5773 722.5592 731.2097 769.9846 774.4712 789.9178 869.7583 928.2886 963.3366 1015.4031 1053.8145 1061.8105 1102.2607 1171.9617 1211.0611 1241.1999 1271.3746 1319.2734 1321.6381 1389.4651 1392.3062 1442.6301 1471.8405 1479.5462 1489.9878 1507.7887 1601.5048 1626.0641 1648.7636 1657.5333 2982.1242 2986.2021 3073.4313 3090.3895 3098.4684 3525.8439 3543.8804 3548.5674 3701.6111</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">4.0552 9.3287 3.2146 6.4904 4.0777 1.4078 2.6670 6.1716 5.2592 3.3561 2.8091 2.3092 5.1469 1.9579 3.7101 4.0062 5.2561 1.2173 1.4579 4.4519 4.0627 2.4144 7.5215 5.1275 1.7931 5.5869 1.2961 4.4076 3.9328 2.3799 2.5463 1.9423 2.4727 1.6895 2.9902 2.1656 3.7586 1.4072 2.1436 1.5257 1.2189 2.3372 4.1711 1.0417 1.2260 1.2213 2.6968 1.8182 3.3738 5.4165 7.4532 1.0663 1.0384 1.0967 1.0967 1.0984 1.0774 1.0459 1.0649 1.1038</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0062 0.0177 0.0094 0.0637 0.0738 0.0297 0.0608 0.1544 0.3286 0.2511 0.2302 0.2065 0.5099 0.2017 0.4710 0.6002 0.9141 0.2561 0.3220 1.0027 0.9458 0.6883 2.3137 1.6153 0.6264 1.9744 0.4765 1.9645 1.9967 1.3013 1.5468 1.2708 1.6425 1.2094 2.4198 1.8714 3.4116 1.3401 2.1982 1.5701 1.3864 2.6694 5.1146 1.3295 1.5812 1.5975 3.6123 2.7475 5.2559 8.6753 12.0647 5.5870 5.4560 6.1037 6.1713 6.2132 7.8911 7.7395 7.9005 8.9106</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">4.2931 2.0290 0.9329 0.6478 0.5772 1.9675 3.9163 3.5497 3.5315 4.8568 12.0279 34.1777 12.6090 102.8924 2.4865 8.2280 12.4291 247.4164 4.9229 9.6176 35.2574 27.5911 22.3517 8.3988 91.4011 16.1603 9.5114 7.8886 34.9553 7.9037 218.5867 7.2188 102.1218 111.2536 21.2751 7.8585 21.7498 2.6535 136.9898 9.3612 14.5447 23.4093 151.9770 12.7106 14.0340 60.3737 74.7169 92.2813 499.7543 491.8978 182.5655 37.2738 33.2415 13.7906 31.4645 15.2828 122.0561 78.9829 77.4434 41.5525</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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