<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151556</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.1952"
                        y3="0.2111"
                        z3="-0.0001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.9886"
                        y3="-1.6228"
                        z3="0.0002"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.8655"
                        y3="-1.3961"
                        z3="0.0001"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.2053"
                        y3="-1.4964"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.0862"
                        y3="-0.3730"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3992"
                        y3="-0.1091"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5357"
                        y3="0.6919"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8977"
                        y3="0.4089"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3926"
                        y3="2.0895"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6094"
                        y3="-0.2241"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0239"
                        y3="1.8019"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.1004"
                        y3="2.6296"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.0836"
                        y3="-2.6115"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.2594"
                        y3="2.7433"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.6700"
                        y3="-0.0157"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.9962"
                        y3="2.2907"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.0269"
                        y3="3.7092"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.7996"
                        y3="-3.4461"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4452"
                        y3="-2.7234"
                        z3="-0.9492"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.4451"
                        y3="-2.7237"
                        z3="0.9491"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <formula concise="C 8 H 7 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10449999999997</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/C8H7N3O2/c1-10-8-6(5-9-10)3-2-4-7(8)11(12)13/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,11,10,7,8,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;s3;s6;s5s6;s7;s4s7;s8;s9s11;s3;s9;s10;s11;s12;s13;s13;s13;/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-10167.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=000151556.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000151556</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="20">0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 3 3 4 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">5 5 4 6 13 10 8 7 8 9 10 11 12 14 15 12 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.2534 1.2536 1.3435 1.3689 1.4452 1.3349 1.4226 1.3904 1.3965 1.4049 1.4113 1.3987 1.4005 1.0857 1.0809 1.3961 1.0883 1.0871 1.0996 1.0922 1.0923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">4 4 6 3 1 1 2 3 3 7 6 6 9 5 5 6 7 7 12 4 4 7 8 8 12 9 9 11 3 3 3 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">6 13 13 10 2 8 8 7 8 8 9 10 10 6 11 11 12 14 14 7 15 15 12 16 16 11 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">114.1975 118.473 127.3295 103.3393 122.2407 118.8842 118.8751 105.2598 131.6887 123.0515 119.3299 104.3557 136.3144 124.8871 118.1638 116.9491 118.5296 121.18 120.2905 112.8477 118.7371 128.4151 121.1836 121.8665 116.95 120.9564 119.4084 119.6353 106.6196 110.3789 110.3739 103.7287 103.7307 120.6814</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">6 13 4 4 13 13 4 4 4 6 6 6 3 3 1 1 2 2 3 3 8 8 3 3 7 7 6 6 10 10 6 6 9 9 5 5 6 6 7 7 14 14 8 8 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">4 4 6 6 6 6 13 13 13 13 13 13 10 10 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">10 10 7 8 7 8 18 19 20 18 19 20 7 15 6 11 6 11 9 10 9 10 5 11 5 11 12 14 12 14 4 15 4 15 12 16 12 16 11 17 11 17 9 17 9 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-0.0075 -179.9897 0.0077 -179.9917 179.988 -0.0114 -0.0006 112.0291 -112.0303 -179.9802 -67.9504 67.9901 0.0044 179.9983 -179.995 -0.0093 -0.0107 179.975 179.9957 -0.0043 -0.0049 179.9951 -0.0009 -179.9868 179.9998 0.0139 0.0 180.0 180.0 0.0 0.0 -179.9932 180.0 0.0068 179.9946 0.0095 -0.0185 179.9963 -0.0048 180.0 179.9952 0.0 0.0145 -179.9903 -179.9996 -0.0044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">111</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4278 NPrTT= 22449 LenC2= 4065 LenP2D= 14643.</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= 144 RedAO= T EigKep= 4.87D-04 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 7 out of a maximum of 111</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="54">0.01094 0.01392 0.01615 0.01897 0.02040 0.02051 0.02076 0.02083 0.02107 0.02117 0.02125 0.02128 0.02140 0.02208 0.05137 0.07993 0.09617 0.14140 0.15738 0.16000 0.16001 0.16002 0.16006 0.16067 0.19369 0.22165 0.23131 0.24200 0.24834 0.25039 0.26695 0.31327 0.33420 0.34425 0.34558 0.34778 0.35147 0.35328 0.35816 0.36234 0.38588 0.39889 0.40666 0.42078 0.44347 0.45048 0.45905 0.47141 0.50212 0.52984 0.59750 0.76550 0.81428 0.99299</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.74637039D-05.</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">0.00261665 0.00000739 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001053 0.00000799 0.00000799</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="101">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="101">2.44126 2.44300 2.66627 2.63091 2.78894 2.54860 2.78546 2.74607 2.71132 2.67127 2.70900 2.66759 2.65604 2.06885 2.05644 2.67293 2.06603 2.06644 2.07490 2.07770 2.07769 1.94315 1.99541 2.34462 1.85734 2.14633 2.07182 2.06500 1.84161 2.40159 2.03998 2.13732 1.84220 2.30367 2.17042 2.02130 2.09146 2.07676 2.09416 2.11227 1.94048 2.09415 2.24855 2.12882 2.04181 2.11255 2.09203 2.10630 2.08485 1.84160 1.94198 1.94199 1.92750 1.92752 1.88382 0.00004 -3.14147 -0.00006 3.14158 3.14143 -0.00012 0.00014 2.09101 -2.09074 -3.14134 -1.05048 1.05096 0.00000 3.14156 3.13749 -0.00407 0.00313 -3.13843 -3.14149 0.00005 0.00007 -3.14157 -0.00019 3.14137 3.14145 -0.00018 0.00003 3.14159 -3.14150 0.00006 -0.00003 3.14159 3.14150 -0.00006 -3.14143 0.00004 0.00019 -3.14152 -0.00002 3.14157 -3.14158 0.00001 -0.00009 3.14150 -3.14156 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="101">0.00066 0.00029 0.00007 0.00204 0.00001 0.00057 0.00048 0.00079 0.00124 0.00037 0.00069 0.00044 0.00039 0.00013 0.00005 0.00047 0.00009 0.00016 0.00090 -0.00021 -0.00019 0.00002 0.00034 -0.00036 0.00006 0.00026 -0.00003 -0.00023 -0.00034 -0.00020 0.00055 -0.00027 -0.00001 0.00028 0.00046 0.00031 -0.00077 -0.00010 0.00010 0.00000 0.00027 -0.00015 -0.00012 0.00027 0.00022 -0.00049 0.00033 -0.00017 -0.00016 0.00018 -0.00020 -0.00020 -0.00029 -0.00029 0.00075 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00034 0.00034 -0.00001 -0.00035 0.00034 0.00000 0.00000 0.00037 0.00036 -0.00034 -0.00035 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="101">0.00236 0.00072 -0.00443 0.00746 0.00080 0.00115 0.00237 0.00137 0.00140 0.00114 0.00125 0.00002 0.00021 0.00033 0.00012 0.00104 0.00029 0.00049 0.00215 -0.00065 -0.00064 0.00033 0.00375 -0.00407 0.00171 -0.00019 -0.00049 0.00057 -0.00235 -0.00028 0.00264 -0.00156 0.00092 0.00064 0.00155 0.00079 -0.00234 -0.00055 0.00058 -0.00003 -0.00061 0.00021 0.00040 0.00055 0.00125 -0.00181 0.00126 0.00033 -0.00159 -0.00055 -0.00040 -0.00040 -0.00151 -0.00152 0.00416 -0.00003 -0.00003 0.00004 0.00001 0.00005 0.00002 -0.00006 -0.00243 0.00231 -0.00007 -0.00244 0.00231 0.00000 0.00002 0.00419 0.00412 -0.00372 -0.00380 -0.00007 -0.00004 -0.00005 -0.00001 0.00009 0.00017 0.00006 0.00013 -0.00002 0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00006 0.00004 -0.00009 0.00001 -0.00016 -0.00005 0.00000 0.00001 -0.00003 -0.00001 0.00009 0.00007 -0.00002 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="101">-0.00139 -0.00125 0.00046 -0.00093 -0.00091 -0.00030 -0.00135 0.00002 0.00117 -0.00012 -0.00054 0.00094 -0.00003 -0.00010 -0.00012 -0.00021 -0.00024 -0.00011 0.00072 -0.00014 -0.00014 -0.00014 -0.00035 0.00049 -0.00026 0.00096 -0.00010 -0.00087 0.00037 -0.00152 0.00115 -0.00017 -0.00033 0.00050 0.00185 0.00000 -0.00185 -0.00028 0.00056 -0.00029 0.00036 -0.00014 -0.00022 0.00076 0.00180 -0.00256 0.00039 -0.00113 0.00074 0.00023 0.00001 0.00001 -0.00397 -0.00397 0.00729 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00462 0.00465 0.00003 -0.00460 0.00466 0.00002 0.00000 -0.00071 -0.00072 0.00058 0.00057 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="101">0.00097 -0.00053 -0.00397 0.00653 -0.00011 0.00085 0.00102 0.00139 0.00257 0.00102 0.00071 0.00096 0.00019 0.00023 -0.00001 0.00083 0.00005 0.00038 0.00287 -0.00079 -0.00078 0.00018 0.00340 -0.00358 0.00145 0.00082 -0.00054 -0.00025 -0.00198 -0.00180 0.00379 -0.00173 0.00059 0.00114 0.00339 0.00080 -0.00419 -0.00082 0.00114 -0.00032 -0.00025 0.00007 0.00017 0.00132 0.00305 -0.00437 0.00164 -0.00080 -0.00085 -0.00033 -0.00040 -0.00040 -0.00549 -0.00549 0.01144 -0.00004 -0.00003 0.00004 0.00003 0.00003 0.00002 -0.00005 -0.00705 0.00696 -0.00004 -0.00704 0.00697 0.00002 0.00002 0.00348 0.00340 -0.00315 -0.00322 -0.00006 -0.00003 -0.00005 -0.00002 0.00006 0.00014 0.00004 0.00012 -0.00001 0.00001 -0.00005 -0.00002 0.00001 0.00000 0.00004 0.00003 -0.00007 0.00002 -0.00015 -0.00005 0.00000 0.00001 -0.00003 -0.00001 0.00009 0.00007 -0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="101">2.44224 2.44247 2.66230 2.63745 2.78883 2.54945 2.78648 2.74746 2.71389 2.67230 2.70971 2.66855 2.65622 2.06908 2.05644 2.67376 2.06608 2.06682 2.07777 2.07691 2.07690 1.94333 1.99881 2.34104 1.85879 2.14715 2.07128 2.06476 1.83963 2.39979 2.04376 2.13559 1.84279 2.30481 2.17382 2.02210 2.08727 2.07594 2.09530 2.11195 1.94024 2.09422 2.24872 2.13014 2.04486 2.10819 2.09368 2.10550 2.08401 1.84127 1.94159 1.94159 1.92201 1.92202 1.89525 0.00000 -3.14151 -0.00002 -3.14158 3.14147 -0.00009 0.00010 2.08395 -2.08378 -3.14138 -1.05752 1.05793 0.00002 3.14158 3.14096 -0.00067 -0.00001 3.14153 -3.14154 0.00002 0.00003 -3.14159 -0.00013 3.14150 3.14149 -0.00005 0.00001 -3.14159 -3.14155 0.00004 -0.00003 -3.14159 3.14154 -0.00003 -3.14151 0.00006 0.00005 -3.14157 -0.00002 3.14158 3.14158 0.00000 0.00000 3.14157 -3.14157 0.00001</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">0.002041 0.000371 0.008679 0.002615</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">-3.351932e-05</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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 3 3 4 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">5 5 4 6 13 10 8 7 8 9 10 11 12 14 15 12 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.2919 1.2928 1.4109 1.3922 1.4758 1.3487 1.474 1.4532 1.4348 1.4136 1.4335 1.4116 1.4055 1.0948 1.0882 1.4145 1.0933 1.0935 1.098 1.0995 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0007|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.002|-DE/DX =    0.0|-DE/DX =    0.0006|-DE/DX =    0.0005|-DE/DX =    0.0008|-DE/DX =    0.0012|-DE/DX =    0.0004|-DE/DX =    0.0007|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0009|-DE/DX =   -0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">4 4 6 3 1 1 2 3 3 7 6 6 9 5 5 6 7 7 12 4 4 7 8 8 12 9 9 11 3 3 3 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">6 13 13 10 2 8 8 7 8 8 9 10 10 6 11 11 12 14 14 7 15 15 12 16 16 11 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">111.3342 114.3288 134.337 106.4176 122.9759 118.7067 118.316 105.5166 137.6012 116.8822 122.4592 105.5501 131.9907 124.3561 115.8122 119.8317 118.9897 119.9863 121.024 111.1816 119.986 128.8324 121.9725 116.987 121.0404 119.8647 120.6822 119.4532 105.5159 111.2675 111.2678 110.4376 110.4385 107.9347</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0005|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0005|-DE/DX =    0.0003|-DE/DX =   -0.0008|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0007</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">6 13 4 4 13 13 4 4 4 6 6 6 3 3 1 1 2 2 3 3 8 8 3 3 7 7 6 6 10 10 6 6 9 9 5 5 6 6 7 7 14 14 8 8 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">4 4 6 6 6 6 13 13 13 13 13 13 10 10 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">10 10 7 8 7 8 18 19 20 18 19 20 7 15 6 11 6 11 9 10 9 10 5 11 5 11 12 14 12 14 4 15 4 15 12 16 12 16 11 17 11 17 9 17 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">0.0022 -179.9932 -0.0033 -180.0008 179.9908 -0.0067 0.0082 119.8058 -119.7906 -179.9858 -60.1882 60.2154 -0.0001 179.9984 179.7648 -0.2333 0.1794 180.1813 -179.9939 0.0031 0.0042 -179.9988 -0.0109 179.9871 179.9918 -0.0102 0.0015 -180.0004 -179.9947 0.0035 -0.0019 -180.0002 179.9947 -0.0036 -179.9908 0.0023 0.0111 -179.9959 -0.0011 179.9988 180.0008 0.0007 -0.0052 179.9949 -179.9979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.1952"
                                 y3="0.2111"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.9886"
                                 y3="-1.6228"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.8655"
                                 y3="-1.3961"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.2053"
                                 y3="-1.4964"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.0862"
                                 y3="-0.3730"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.3992"
                                 y3="-0.1091"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.5357"
                                 y3="0.6919"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.8977"
                                 y3="0.4089"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3926"
                                 y3="2.0895"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.6094"
                                 y3="-0.2241"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.0239"
                                 y3="1.8019"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.1004"
                                 y3="2.6296"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0836"
                                 y3="-2.6115"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.2594"
                                 y3="2.7433"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.6700"
                                 y3="-0.0157"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.9962"
                                 y3="2.2907"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.0269"
                                 y3="3.7092"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.7996"
                                 y3="-3.4461"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.4452"
                                 y3="-2.7234"
                                 z3="-0.9492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.4451"
                                 y3="-2.7237"
                                 z3="0.9491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10449999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7N3O2/c1-10-8-6(5-9-10)3-2-4-7(8)11(12)13/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,11,10,7,8,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;s3;s6;s5s6;s7;s4s7;s8;s9s11;s3;s9;s10;s11;s12;s13;s13;s13;/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">1.1957398 0.9219876 0.5225399</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.13984 -0.07156 -0.04116 0.00202 0.06259 0.09073 0.09778 0.10000 0.10660 0.11527 0.12740 0.13091 0.14060 0.15935 0.17382 0.18385 0.19639 0.19655 0.21746 0.22489 0.22839 0.23934 0.25125 0.26061 0.27980 0.28378 0.28948 0.30999 0.31923 0.33113 0.33672 0.35021 0.35136 0.36398 0.37257 0.38128 0.39191 0.40102 0.40621 0.40896 0.44235 0.47980 0.49067 0.49726 0.50347 0.52061 0.53583 0.53619 0.56498 0.57951 0.60027 0.60645 0.61512 0.65700 0.67033 0.68543 0.68653 0.70764 0.71818 0.74362 0.76236 0.81770 0.87845 0.88641 0.90862 0.92451 0.93643 0.95818 0.97317 0.97998 1.05864 1.07119 1.07849 1.11971 1.14819 1.16543 1.18558 1.24497 1.29763 1.38088 1.41455 1.42929 1.48038 1.63604 1.81930 22.22742 22.51968 22.55607 22.58716 22.58894 22.65972 22.67948 22.78271 31.34294 31.43558 31.52403 41.47499 41.59051</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="144">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</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
                     </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="144">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="144">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="144">1.13267 0.85889 0.98524 0.91955 0.99918 1.27939 1.04404 0.23322 0.37653 0.36077 1.13266 0.85884 0.98366 0.92877 1.38017 0.90324 1.05283 0.43347 0.13685 0.38028 1.15916 0.83092 0.83465 0.68802 0.94151 1.00298 1.14750 0.04870 0.10981 0.39009 1.16003 0.83001 0.91582 0.79112 0.84809 1.12109 0.87645 -0.01248 0.18370 0.27806 1.15952 0.83051 0.89706 0.58629 1.00664 0.98132 0.98361 0.13597 0.09564 0.30525 1.17418 0.81383 0.76249 0.26915 0.95718 0.85471 0.84787 -0.05628 -0.00745 0.18780 1.17422 0.81387 0.75864 0.38047 0.91028 0.94283 0.82704 -0.18698 -0.12290 0.23031 1.17420 0.81397 0.76278 0.27368 0.84146 0.91612 0.88891 -0.06702 -0.10968 0.21961 1.17440 0.81401 0.75880 0.55106 0.95165 0.93155 0.72469 0.17339 0.08440 0.21772 1.17425 0.81410 0.75975 0.52018 0.97105 0.84812 0.83002 0.18115 0.14877 0.23514 1.17436 0.81402 0.75764 0.56408 0.97381 0.91606 0.73629 0.13649 0.07686 0.21261 1.17435 0.81415 0.75391 0.51833 0.90971 0.95088 0.77420 -0.07700 0.13810 0.24651 1.17419 0.81422 0.74031 0.68317 0.93711 0.79734 0.97596 0.14858 0.13531 0.22260 0.51759 0.22450 0.51609 0.20548 0.50915 0.20097 0.51711 0.23886 0.51418 0.24290 0.51523 0.23589 0.51520 0.23592</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5403 2.8390 -0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8096</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.3525 -66.9357 -74.7383</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9763 0.0002 0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.6770 8.7398 0.9372 -2.9763 0.0002 0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-50.6149 28.0368 0.0008 3.7880 31.0046 -0.0011 7.7549 -6.0048 -0.0015 0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1464.8069 -1060.0708 -80.5981 -36.4700 0.0106 -10.9537 0.0027 0.0015 -0.0019 -447.3643 -245.2724 -220.1945 0.0054 0.0008 -3.0516</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="3.327409"
                                 y3="0.439621"
                                 z3="-0.002719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.215168"
                                 y3="-1.540561"
                                 z3="-0.001822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.838804"
                                 y3="-1.469445"
                                 z3="0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.249721"
                                 y3="-1.475326"
                                 z3="-0.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.23371"
                                 y3="-0.24792"
                                 z3="0.001556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.337715"
                                 y3="-0.170528"
                                 z3="0.000419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.504154"
                                 y3="0.696124"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.946243"
                                 y3="0.469794"
                                 z3="0.000885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.40179"
                                 y3="2.105991"
                                 z3="-0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.63629"
                                 y3="-0.183253"
                                 z3="-0.00041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.028137"
                                 y3="1.879043"
                                 z3="0.000667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.126276"
                                 y3="2.696362"
                                 z3="0.000228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.225198"
                                 y3="-2.81168"
                                 z3="0.00028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.307924"
                                 y3="2.720389"
                                 z3="-0.000468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.695196"
                                 y3="0.067639"
                                 z3="-0.000799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.029522"
                                 y3="2.317813"
                                 z3="0.000972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.014913"
                                 y3="3.78419"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.065276"
                                 y3="-3.518679"
                                 z3="-0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.404093"
                                 y3="-2.962542"
                                 z3="-0.888578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.403275"
                                 y3="-2.962833"
                                 z3="0.88966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10449999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7N3O2/c1-10-8-6(5-9-10)3-2-4-7(8)11(12)13/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,11,10,7,8,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;s3;s6;s5s6;s7;s4s7;s8;s9s11;s3;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.271167 0.000000 4.582780 3.054801 0.000000 5.896728 4.465367 1.410929 0.000000 1.291862 1.292779 3.306429 4.648407 0.000000 3.715564 2.897276 1.392220 2.314793 2.572589 0.000000 4.838368 4.340060 2.265476 2.295880 3.855237 1.453158 0.000000 2.381360 2.377332 2.635724 3.741347 1.474003 1.434768 2.460828 0.000000 5.014192 5.136120 3.619488 3.680328 4.331023 2.512925 1.413578 2.861887 0.000000 5.996139 5.037751 2.210259 1.348661 4.870430 2.298611 1.433540 3.641568 2.600890 0.000000 2.712674 3.619771 3.833776 4.690004 2.444868 2.462984 2.794959 1.411626 2.440502 4.204889 0.000000 4.125631 4.840855 4.226303 4.681025 3.773371 2.874676 2.428888 2.471417 1.405515 3.819994 1.414454 0.000000 4.815805 2.751570 1.475842 2.425807 3.552337 2.643548 3.733688 3.484300 5.056467 3.566791 4.855279 5.508930 0.000000 6.079382 6.214021 4.439935 4.196119 5.425616 3.498447 2.178002 3.956613 1.094790 2.922151 3.440518 2.181780 5.911138 0.000000 7.032450 6.125252 3.243702 2.114270 5.937299 3.365919 2.279399 4.658829 3.068321 1.088223 5.058761 4.432536 4.509032 2.993595 0.000000 2.283009 3.862838 4.750854 5.718376 2.573844 3.434479 3.888026 2.142117 3.437844 5.293878 1.093294 2.188782 5.603165 4.356089 6.151072 0.000000 4.728347 5.772888 5.317845 5.714619 4.616732 3.967870 3.428409 3.450948 2.177103 4.755231 2.171989 1.093513 6.599221 2.527760 5.230415 2.515945 0.000000 5.913021 3.830700 2.061710 2.361822 4.645554 3.426290 4.237591 4.467004 5.634727 3.686889 5.789454 6.285575 1.097988 6.361615 4.447264 6.606240 7.378018 0.000000 4.572223 2.467460 2.136372 3.169171 3.392493 3.022571 4.220990 3.586921 5.453495 4.213931 4.961968 5.752778 1.099470 6.359204 5.174391 5.596022 6.817903 1.804853 0.000000 4.574231 2.469931 2.136371 3.169074 3.392636 3.022711 4.221115 3.587152 5.453708 4.213934 4.962310 5.753086 1.099464 6.359398 5.174374 5.596397 6.818241 1.804858 1.778238 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1314482 0.8545765 0.4883560</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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4278 NPrTT= 22449 LenC2= 4046 LenP2D= 14457.</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= 144 RedAO= T EigKep= 4.97D-04 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20.</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">-622.516148090831</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.624156803061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108008712230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.758573160294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134416357234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.832345736331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.926227423963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.712713298960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.880367562629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.830188563475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117475264515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.835255801266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005067237791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.835771661813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000515860547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.835803905174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032243361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.835821599317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017694142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.835968687406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147088089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.835967951970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000735435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.835968832762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000880792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.835968890831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.835968948603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.835968953003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.835968953391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.835968953422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.835968953429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-622.835968953</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.213310302478e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.021742246780e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.939321785758e+02</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=56108786.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82526 IEndB=       82526 NGot=   402653184 MDV=   348068639</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068639 LenY=   348047462</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=  10440 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">-9.99420328e-01 1.11694843e+00 -1.84391679e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044234540 0.029855740 -0.000018135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015206756 -0.032534605 0.000003459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044671965 -0.026227462 -0.000022159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023912667 -0.001505082 0.000009040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000325931 0.009668582 0.000031809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017497017 -0.032077223 0.000003218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014864419 0.027032703 0.000001135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002542305 0.028306744 0.000014190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005094814 0.007403042 -0.000004652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046400133 0.014020987 -0.000006979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012660111 0.006609928 -0.000030072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014566133 0.009091891 0.000013493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034094141 -0.040182025 0.000038082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005446699 0.003308372 -0.000001585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005086371 0.002961110 0.000002992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006217169 -0.005605558 0.000002282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001400540 0.004599238 0.000001738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011441308 -0.000209538 0.000002514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010628012 -0.002257587 0.006140132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010606948 -0.002259257 -0.006180502</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046400133</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016783213</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874028124018</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874561118613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000532994595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874543801093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017317519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874568851430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025050337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874566396851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002454579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874570179141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003782290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874571800550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001621409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874625781354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053980804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874625938322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874625899010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874625942545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874625944785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874625945584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874625945644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874625945629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-622.874625946</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.201421476978e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.975451385667e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.716304625963e+02</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=56108786.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82526 IEndB=       82526 NGot=   402653184 MDV=   348068639</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068639 LenY=   348047462</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-18.801740 -18.800840 -14.215865 -14.096406 -14.048605 -9.988859 -9.987131 -9.947087 -9.944621 -9.943557 -9.943518 -9.936138 -9.934948 -1.113546 -0.980640 -0.956053 -0.821537 -0.793220 -0.747651 -0.727143 -0.666706 -0.637422 -0.590321 -0.576415 -0.537248 -0.503177 -0.485184 -0.474376 -0.456785 -0.455413 -0.434200 -0.433112 -0.413722 -0.406167 -0.373781 -0.366826 -0.356859 -0.351344 -0.330243 -0.287958 -0.271713 -0.261827 -0.259017 -0.247408 -0.239594 -0.223815 -0.142971 -0.078010 -0.049247 -0.007878 0.042758 0.069924 0.083826 0.085871 0.093902 0.105150 0.116778 0.118213 0.132149 0.146576 0.156648 0.173821 0.174948 0.185421 0.202242 0.215312 0.217728 0.225818 0.235192 0.252989 0.265346 0.283111 0.283451 0.303798 0.311652 0.319705 0.319852 0.336478 0.347772 0.351460 0.357496 0.368539 0.381667 0.388579 0.397493 0.406529 0.422133 0.463216 0.482138 0.488091 0.496490 0.510983 0.531575 0.537473 0.550720 0.571358 0.580804 0.591482 0.596909 0.638511 0.663016 0.676906 0.679153 0.695410 0.714983 0.732649 0.739009 0.804821 0.827767 0.876584 0.889032 0.919187 0.934262 0.949492 0.967343 0.984024 1.050431 1.093527 1.095978 1.100133 1.117551 1.138064 1.179939 1.246607 1.286484 1.377796 1.397931 1.412114 1.464879 1.587798 1.757846 22.225174 22.513269 22.543327 22.553644 22.581163 22.641792 22.660343 22.744206 31.339248 31.439891 31.487526 41.453039 41.555581</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">29.116712 29.116402 22.046876 22.046200 22.048300 15.955068 15.954180 15.954869 15.952965 15.953176 15.953790 15.955509 15.956572 2.491153 1.895568 2.812802 1.651020 1.887196 1.917143 1.723192 1.773830 1.814813 1.702434 1.620134 1.769549 1.796744 1.938996 1.657581 1.419609 1.823985 1.212655 2.083177 1.578679 1.307822 1.024275 1.389482 1.396288 1.475792 1.216320 1.297598 2.415652 2.267920 2.113454 1.421309 2.585503 1.578783 2.360025 1.970079 1.629984 1.828990 2.519407 2.342650 1.892373 1.719217 1.806939 1.387921 1.394348 1.435378 1.502115 1.842995 1.879636 1.943177 0.946833 1.366079 1.909992 1.917181 1.390039 1.818184 1.901014 1.284021 1.807078 1.372390 1.683985 2.017759 1.812748 1.399754 2.371653 1.779785 2.008789 1.427783 2.140305 1.800620 1.564093 2.340373 1.803633 1.547782 2.427388 2.658642 2.515117 1.547428 2.091630 2.458598 2.050762 2.269364 2.476098 2.004331 2.405127 2.475033 2.552092 2.067879 2.281813 2.563660 2.511964 2.796078 2.473430 2.355216 2.272002 2.251584 2.540759 2.987945 2.799696 2.733832 2.849972 2.937725 2.809139 2.754769 2.841064 2.884151 2.558428 2.789250 2.881903 2.678050 2.858083 2.681987 3.132596 3.865506 3.411149 3.216422 4.056229 4.795942 5.352997 57.415133 57.404493 57.409996 57.397346 57.405659 57.396217 57.395245 57.381510 80.066473 80.086791 80.052171 105.851611 105.838429</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.201421476978D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT785.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 16:50:49 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N N N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.189478 -0.190764 -0.153340 0.008099 0.018196 0.196515 0.272215 0.285975 -0.381664 -0.482526 -0.362234 -0.203136 -0.628778 0.257912 0.278436 0.289882 0.244030 0.242917 0.248873 0.248872</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-9.98886 -9.98713 -9.94709 -9.94462 -9.94356 -9.94352 -9.93614 -9.93495 -1.11355 -0.98064 -0.95605 -0.82154 -0.79322 -0.74765 -0.72714 -0.66671 -0.63742 -0.59032 -0.57642 -0.53725 -0.50318 -0.48518 -0.47438 -0.45679 -0.45541 -0.43420 -0.43311 -0.41372 -0.40617 -0.37378 -0.36683 -0.35686 -0.35134 -0.33024 -0.28796 -0.27171 -0.26183 -0.25902 -0.24741 -0.23959 -0.22381</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.14297 -0.07801 -0.04925 -0.00788 0.04276 0.06992 0.08383 0.08587 0.09390 0.10515 0.11678 0.11821 0.13215 0.14658 0.15665 0.17382 0.17495 0.18542 0.20224 0.21531 0.21773 0.22582 0.23519 0.25299 0.26535 0.28311 0.28345 0.30380 0.31165 0.31970 0.31985 0.33648 0.34777 0.35146 0.35750 0.36854 0.38167 0.38858 0.39749 0.40653 0.42213 0.46322 0.48214 0.48809 0.49649 0.51098 0.53157 0.53747 0.55072 0.57136 0.58080 0.59148 0.59691 0.63851 0.66302 0.67691 0.67915 0.69541 0.71498 0.73265 0.73901 0.80482 0.82777 0.87658 0.88903 0.91919 0.93426 0.94949 0.96734 0.98402 1.05043 1.09353 1.09598 1.10013 1.11755 1.13806 1.17994 1.24661 1.28648 1.37780 1.39793 1.41211 1.46488 1.58780 1.75785 22.22517 22.51327 22.54333 22.55364 22.58116 22.64179 22.66034 22.74421 31.33925 31.43989 31.48753 41.45304 41.55558</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="144">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-18.80174 -18.80084 -14.21587 -14.09641 -14.04861 -9.98886 -9.98713 -9.94709 -9.94462 -9.94356 -9.94352 -9.93614 -9.93495 -1.11355 -0.98064 -0.95605 -0.82154 -0.79322 -0.74765 -0.72714 -0.66671 -0.63742 -0.59032 -0.57642 -0.53725 -0.50318 -0.48518 -0.47438 -0.45679 -0.45541 -0.43420 -0.43311 -0.41372 -0.40617 -0.37378 -0.36683 -0.35686 -0.35134 -0.33024 -0.28796 -0.27171 -0.26183 -0.25902 -0.24741 -0.23959 -0.22381 -0.14297 -0.07801 -0.04925 -0.00788 0.04276 0.06992 0.08383 0.08587 0.09390 0.10515 0.11678 0.11821 0.13215 0.14658 0.15665 0.17382 0.17495 0.18542 0.20224 0.21531 0.21773 0.22582 0.23519 0.25299 0.26535 0.28311 0.28345 0.30380 0.31165 0.31970 0.31985 0.33648 0.34777 0.35146 0.35750 0.36854 0.38167 0.38858 0.39749 0.40653 0.42213 0.46322 0.48214 0.48809 0.49649 0.51098 0.53157 0.53747 0.55072 0.57136 0.58080 0.59148 0.59691 0.63851 0.66302 0.67691 0.67915 0.69541 0.71498 0.73265 0.73901 0.80482 0.82777 0.87658 0.88903 0.91919 0.93426 0.94949 0.96734 0.98402 1.05043 1.09353 1.09598 1.10013 1.11755 1.13806 1.17994 1.24661 1.28648 1.37780 1.39793 1.41211 1.46488 1.58780 1.75785 22.22517 22.51327 22.54333 22.55364 22.58116 22.64179 22.66034 22.74421 31.33925 31.43989 31.48753 41.45304 41.55558</array>
                        <matrix cols="144"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               delimiter="|"
                               dictRef="x:label"
                               size="144">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">1.13276 0.85883 0.99051 0.93128 1.01127 1.22865 1.04830 0.26154 0.37001 0.37341 1.13273 0.85886 0.98649 0.93869 1.37536 0.87192 1.05021 0.45233 0.16411 0.38324 1.15929 0.83091 0.83400 0.73279 0.91091 0.98220 1.13887 0.07897 0.10214 0.39719 1.16013 0.82996 0.91873 0.80746 0.81901 1.10869 0.87513 0.01242 0.19497 0.29538 1.15966 0.83047 0.89398 0.64649 0.98860 0.95680 0.96473 0.14550 0.08560 0.31434 1.17428 0.81395 0.75670 0.34166 0.93227 0.83419 0.83341 -0.06866 -0.00884 0.19014 1.17432 0.81394 0.75695 0.43443 0.88541 0.92986 0.81662 -0.17336 -0.12739 0.24410 1.17433 0.81400 0.76165 0.33794 0.79958 0.90752 0.87904 -0.09824 -0.14086 0.23107 1.17442 0.81402 0.75773 0.56112 0.94841 0.92310 0.72854 0.16657 0.09094 0.22223 1.17432 0.81413 0.76287 0.53031 0.96278 0.84784 0.80851 0.16269 0.13828 0.23414 1.17440 0.81404 0.75765 0.57920 0.97207 0.90427 0.73246 0.13205 0.07883 0.21723 1.17437 0.81417 0.75300 0.53147 0.90260 0.94588 0.77114 -0.06500 0.13958 0.24707 1.17425 0.81433 0.74189 0.68867 0.96431 0.75418 0.97437 0.16033 0.10358 0.21413 0.51315 0.23398 0.51056 0.21330 0.50519 0.20711 0.51368 0.24412 0.50847 0.24775 0.50990 0.23875 0.50991 0.23887</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N N N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.206539 -0.213934 -0.167286 -0.021865 0.013835 0.200892 0.245114 0.333971 -0.387082 -0.435855 -0.362206 -0.214295 -0.590017 0.252873 0.276143 0.287700 0.242206 0.243776 0.251353 0.251216</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.25026103e+00 9.30453563e-01 2.70837539e-03</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">-3.1778 2.3650 0.0069</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9613</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.5915 -64.9499 -75.8377</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.2788 0.0252 -0.0044</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.1318 10.5098 -0.3780 -3.2788 0.0252 -0.0044</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-66.6314 13.5442 0.0146 -0.9494 28.3468 0.0689 5.6652 -7.2092 0.0117 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1573.5429 -1093.6502 -81.9113 -68.5399 0.3507 -27.8258 -0.0453 0.0867 -0.0469 -474.4168 -262.2060 -234.6768 -0.0385 0.0574 -10.1551</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">-622.8746259</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.9E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.168E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.5327345,7.8137771,-0.2810426,-2.4376896,0.0187241,-0.003236</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H7N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.250261 0.9304536 0.0027084</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="3.32740872"
                        y3="0.43962064"
                        z3="-0.00271905">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000497280 0.000455575 0.000339987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000202199 -0.000287407 0.000318786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.001103207 -0.002081678 0.000001451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000045270 -0.000448667 -0.000003786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000188316 -0.000289597 -0.000937843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000371838 0.001797351 0.000032052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000651591 0.000392752 -0.000012575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.001343976 -0.000432411 0.000214800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000220248 0.000280010 0.000004590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000362391 -0.000024972 -0.000001824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000018175 -0.000250242 0.000060202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000113494 0.000161106 -0.000022971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.002365928 0.000946611 -0.000006532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000081300 0.000114045 0.000004768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000051305 -0.000007482 -0.000001578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000056261 0.000356807 -0.000002279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008743 0.000160351 -0.000004280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000537805 -0.000753803 0.000005220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000787183 -0.000044405 -0.000288750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000772638 -0.000043943 0.000300562</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.21516837"
                        y3="-1.54056072"
                        z3="-0.00182229"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.83880434"
                        y3="-1.46944479"
                        z3="0.00021532"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.24972133"
                        y3="-1.47532553"
                        z3="-0.00026316"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.23371019"
                        y3="-0.24791961"
                        z3="0.00155621"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.33771455"
                        y3="-0.17052774"
                        z3="0.00041921"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5041543"
                        y3="0.69612439"
                        z3="-0.00003513"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.94624299"
                        y3="0.46979406"
                        z3="0.00088526"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40178997"
                        y3="2.10599093"
                        z3="-0.00011386"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.63629016"
                        y3="-0.18325331"
                        z3="-0.00041025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.02813661"
                        y3="1.87904285"
                        z3="0.00066742"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.12627626"
                        y3="2.69636178"
                        z3="0.00022815"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.22519754"
                        y3="-2.8116805"
                        z3="0.00028033"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.30792404"
                        y3="2.72038938"
                        z3="-0.00046841"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.69519636"
                        y3="0.06763886"
                        z3="-0.00079937"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.02952236"
                        y3="2.31781269"
                        z3="0.00097198"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.01491295"
                        y3="3.78418964"
                        z3="0.00015707"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.06527564"
                        y3="-3.51867869"
                        z3="-0.00023157"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.40409342"
                        y3="-2.96254153"
                        z3="-0.88857804"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.40327476"
                        y3="-2.96283281"
                        z3="0.88966018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10449999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7N3O2/c1-10-8-6(5-9-10)3-2-4-7(8)11(12)13/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,11,10,7,8,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;s3;s6;s5s6;s7;s4s7;s8;s9s11;s3;s9;s10;s11;s12;s13;s13;s13;/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-KIMIK2097</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151556</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H7N3O2)]</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="3.32741"
                        y3="0.43962"
                        z3="-0.00272"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.21517"
                        y3="-1.54056"
                        z3="-0.00182"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.8388"
                        y3="-1.46945"
                        z3="0.00022"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.24972"
                        y3="-1.47533"
                        z3="-0.00026"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.23371"
                        y3="-0.24792"
                        z3="0.00156"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.33772"
                        y3="-0.17053"
                        z3="0.00042"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.50415"
                        y3="0.69612"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.94624"
                        y3="0.46979"
                        z3="0.00089"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40179"
                        y3="2.10599"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.63629"
                        y3="-0.18325"
                        z3="-0.00041"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.02814"
                        y3="1.87904"
                        z3="0.00067"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.12628"
                        y3="2.69636"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.2252"
                        y3="-2.81168"
                        z3="0.00028"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.30792"
                        y3="2.72039"
                        z3="-0.00047"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.6952"
                        y3="0.06764"
                        z3="-0.0008"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.02952"
                        y3="2.31781"
                        z3="0.00097"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.01491"
                        y3="3.78419"
                        z3="0.00016"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.06528"
                        y3="-3.51868"
                        z3="-0.00023"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.40409"
                        y3="-2.96254"
                        z3="-0.88858"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.40328"
                        y3="-2.96283"
                        z3="0.88966"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="C 8 H 7 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10449999999997</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/C8H7N3O2/c1-10-8-6(5-9-10)3-2-4-7(8)11(12)13/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,11,10,7,8,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;s3;s6;s5s6;s7;s4s7;s8;s9s11;s3;s9;s10;s11;s12;s13;s13;s13;/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-10181.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=000151556-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000151556</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="20">0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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">0.002345 0.000614 0.008062 0.003251</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.276690e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">760.8041354561</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="3.327409"
                                 y3="0.439621"
                                 z3="-0.002719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.215168"
                                 y3="-1.540561"
                                 z3="-0.001822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.838804"
                                 y3="-1.469445"
                                 z3="0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.249721"
                                 y3="-1.475326"
                                 z3="-0.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.23371"
                                 y3="-0.24792"
                                 z3="0.001556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.337715"
                                 y3="-0.170528"
                                 z3="0.000419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.504154"
                                 y3="0.696124"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.946243"
                                 y3="0.469794"
                                 z3="0.000885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.40179"
                                 y3="2.105991"
                                 z3="-0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.63629"
                                 y3="-0.183253"
                                 z3="-0.00041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.028137"
                                 y3="1.879043"
                                 z3="0.000667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.126276"
                                 y3="2.696362"
                                 z3="0.000228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.225198"
                                 y3="-2.81168"
                                 z3="0.00028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.307924"
                                 y3="2.720389"
                                 z3="-0.000468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.695196"
                                 y3="0.067639"
                                 z3="-0.000799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.029522"
                                 y3="2.317813"
                                 z3="0.000972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.014913"
                                 y3="3.78419"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.065276"
                                 y3="-3.518679"
                                 z3="-0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.404093"
                                 y3="-2.962542"
                                 z3="-0.888578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.403275"
                                 y3="-2.962833"
                                 z3="0.88966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10449999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7N3O2/c1-10-8-6(5-9-10)3-2-4-7(8)11(12)13/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,11,10,7,8,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;s3;s6;s5s6;s7;s4s7;s8;s9s11;s3;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.271167 0.000000 4.582780 3.054801 0.000000 5.896729 4.465366 1.410929 0.000000 1.291862 1.292778 3.306428 4.648406 0.000000 3.715565 2.897276 1.392220 2.314793 2.572590 0.000000 4.838368 4.340060 2.265476 2.295880 3.855237 1.453157 0.000000 2.381360 2.377332 2.635724 3.741347 1.474003 1.434768 2.460827 0.000000 5.014192 5.136120 3.619488 3.680329 4.331023 2.512926 1.413578 2.861888 0.000000 5.996139 5.037751 2.210259 1.348662 4.870430 2.298610 1.433540 3.641568 2.600890 0.000000 2.712674 3.619771 3.833776 4.690005 2.444868 2.462985 2.794959 1.411627 2.440502 4.204889 0.000000 4.125631 4.840855 4.226304 4.681025 3.773371 2.874676 2.428889 2.471417 1.405516 3.819994 1.414454 0.000000 4.815806 2.751569 1.475841 2.425806 3.552337 2.643548 3.733687 3.484300 5.056467 3.566790 4.855279 5.508930 0.000000 6.079382 6.214021 4.439935 4.196119 5.425615 3.498446 2.178003 3.956613 1.094789 2.922150 3.440518 2.181780 5.911137 0.000000 7.032450 6.125252 3.243702 2.114270 5.937298 3.365918 2.279399 4.658829 3.068320 1.088223 5.058761 4.432536 4.509032 2.993594 0.000000 2.283009 3.862839 4.750854 5.718376 2.573845 3.434480 3.888026 2.142118 3.437844 5.293877 1.093294 2.188782 5.603165 4.356089 6.151072 0.000000 4.728347 5.772888 5.317845 5.714619 4.616732 3.967870 3.428409 3.450948 2.177104 4.755231 2.171990 1.093513 6.599221 2.527760 5.230414 2.515944 0.000000 5.913022 3.830700 2.061710 2.361822 4.645554 3.426290 4.237591 4.467004 5.634728 3.686889 5.789454 6.285575 1.097989 6.361615 4.447264 6.606241 7.378019 0.000000 4.572224 2.467460 2.136372 3.169171 3.392493 3.022571 4.220989 3.586921 5.453495 4.213931 4.961969 5.752779 1.099470 6.359204 5.174391 5.596022 6.817904 1.804852 0.000000 4.574231 2.469930 2.136371 3.169074 3.392635 3.022711 4.221115 3.587153 5.453708 4.213935 4.962310 5.753086 1.099465 6.359398 5.174374 5.596398 6.818241 1.804859 1.778238 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H7N3O2</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="3.269196"
                                 y3="0.048011"
                                 z3="-0.00202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.905395"
                                 y3="-1.768097"
                                 z3="-0.001184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.112491"
                                 y3="-1.294632"
                                 z3="0.000295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.511847"
                                 y3="-1.114291"
                                 z3="-0.000438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.094338"
                                 y3="-0.489205"
                                 z3="0.002106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.444391"
                                 y3="-0.073191"
                                 z3="0.000497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.486277"
                                 y3="0.939795"
                                 z3="-0.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.912831"
                                 y3="0.392115"
                                 z3="0.00115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.198776"
                                 y3="2.323828"
                                 z3="-0.00039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.724547"
                                 y3="0.217492"
                                 z3="-0.000747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.179959"
                                 y3="1.778236"
                                 z3="0.000847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.143485"
                                 y3="2.740733"
                                 z3="0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.681357"
                                 y3="-2.706096"
                                 z3="0.000567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.015917"
                                 y3="3.052418"
                                 z3="-0.000952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.741089"
                                 y3="0.605912"
                                 z3="-0.001346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.230484"
                                 y3="2.081037"
                                 z3="0.001302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.397413"
                                 y3="3.804355"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.607378"
                                 y3="-3.296065"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.077324"
                                 y3="-2.938758"
                                 z3="-0.888166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.078475"
                                 y3="-2.93877"
                                 z3="0.890071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10449999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7N3O2/c1-10-8-6(5-9-10)3-2-4-7(8)11(12)13/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,11,10,7,8,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;s3;s6;s5s6;s7;s4s7;s8;s9s11;s3;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1314481 0.8545765 0.4883560</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= 4278 NPrTT= 22449 LenC2= 4046 LenP2D= 14457.</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= 144 RedAO= T EigKep= 4.97D-04 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20.</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">-622.544080235104</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.645219998761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101139763657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.706964170660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061744171899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.420572027084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.286392143576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.702802939716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.282230912632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.863316100745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160513161029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.871812280611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008496179866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874348551314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002536270703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874620897775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000272346461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874658045029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037147254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874653122599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004922430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874652551017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000571582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874653114724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000563707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874653185718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874653390199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874653395234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874653395642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874653395653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.874653395659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-622.874653396</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.201418855583e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.975450627273e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.716299528629e+02</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=56109310.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       83050 IEndB=       83050 NGot=  2818572288 MDV=  2763987219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2763987219 LenY=  2763966042</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=  10440 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 2818571940 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=56032370.</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= 10440 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 6.08D+02 1.75D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 2.84D+02 5.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 1.57D+00 1.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 9.42D-04 3.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 1.49D-07 6.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 1.95D-11 6.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 3.73D-15 6.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.12D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 307 with 63 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 117.57 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">155.464 0.745 148.783 0.001 -0.002 48.477</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">374.381 16.264 373.039 -0.022 0.001 72.965</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">PT558.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 16:52:30 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-18.80176 -18.80085 -14.21587 -14.09641 -14.04861 -9.98887 -9.98714 -9.94710 -9.94463 -9.94357 -9.94353 -9.93615 -9.93495 -1.11355 -0.98065 -0.95606 -0.82154 -0.79322 -0.74766 -0.72715 -0.66671 -0.63742 -0.59032 -0.57642 -0.53725 -0.50318 -0.48519 -0.47438 -0.45679 -0.45542 -0.43421 -0.43312 -0.41373 -0.40617 -0.37379 -0.36683 -0.35686 -0.35135 -0.33026 -0.28796 -0.27172 -0.26184 -0.25902 -0.24741 -0.23960 -0.22381</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.14298 -0.07802 -0.04926 -0.00788 0.04274 0.06992 0.08382 0.08587 0.09387 0.10514 0.11678 0.11821 0.13214 0.14656 0.15664 0.17381 0.17492 0.18540 0.20224 0.21530 0.21764 0.22576 0.23516 0.25287 0.26529 0.28308 0.28342 0.30377 0.31163 0.31970 0.31985 0.33641 0.34776 0.35144 0.35746 0.36850 0.38161 0.38858 0.39739 0.40649 0.42212 0.46320 0.48214 0.48808 0.49649 0.51098 0.53155 0.53746 0.55073 0.57136 0.58082 0.59149 0.59690 0.63851 0.66303 0.67690 0.67920 0.69541 0.71501 0.73263 0.73900 0.80483 0.82776 0.87659 0.88902 0.91918 0.93425 0.94944 0.96734 0.98399 1.05042 1.09344 1.09597 1.10002 1.11752 1.13803 1.17994 1.24659 1.28648 1.37780 1.39793 1.41212 1.46489 1.58781 1.75782 22.22516 22.51326 22.54332 22.55363 22.58115 22.64178 22.66033 22.74419 31.33924 31.43988 31.48752 41.45303 41.55557</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N N N C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.206514 -0.213912 -0.167193 -0.021860 0.013815 0.200708 0.244862 0.334166 -0.386973 -0.435764 -0.362345 -0.214256 -0.590021 0.252871 0.276124 0.287769 0.242198 0.243779 0.251341 0.251204</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 N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.206514 -0.213912 -0.167193 -0.021860 0.013815 0.200708 0.244862 0.334166 -0.134101 -0.159640 -0.074576 0.027942 0.156303</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.11658000e+00 1.08729729e+00 2.41348263e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.55463780e+02 7.44514552e-01 1.48783059e+02 6.88640465e-04 -1.90013442e-03 4.84768596e+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">-47.6386 -14.0860 -9.3889 -7.3844 0.0002 0.0002 0.0007 70.7735 174.3115</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="54">-47.6196 70.7586 174.2972 197.4359 203.3918 218.7389 293.6600 299.0737 369.5412 444.0633 464.6747 501.2296 560.4719 561.0337 603.7348 616.0760 693.7827 716.9716 724.4107 739.1823 801.1003 844.2924 850.0210 925.1013 945.2469 977.7507 989.7039 1062.4372 1092.7237 1118.9421 1153.5707 1177.7360 1201.9474 1215.9572 1237.2066 1307.8275 1340.4567 1363.2441 1391.4752 1410.0698 1444.7796 1467.3467 1471.3606 1476.1434 1493.4737 1563.9817 1626.4864 3034.4908 3131.7647 3150.0350 3157.6166 3169.4872 3186.4514 3228.3192</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">8.1277 4.7874 1.7957 1.5875 11.3275 5.8912 3.8828 3.9220 8.3555 6.4056 5.5375 4.2430 3.4501 6.4645 5.9312 6.5171 7.0386 6.0881 3.2669 10.4114 1.3510 1.5059 6.3408 3.7023 1.3935 4.6553 1.3476 3.2285 2.2071 1.3017 1.6675 1.4590 1.7206 4.7190 2.1118 3.3760 4.0354 6.2326 6.2157 2.5829 1.5180 1.0435 3.8031 1.2281 2.9348 6.4957 7.7954 1.0331 1.1021 1.0885 1.1031 1.0924 1.0973 1.0982</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0109 0.0141 0.0321 0.0365 0.2761 0.1661 0.1973 0.2067 0.6723 0.7442 0.7045 0.6281 0.6385 1.1988 1.2738 1.4574 1.9961 1.8439 1.0101 3.3517 0.5108 0.6324 2.6993 1.8668 0.7336 2.6221 0.7777 2.1471 1.5527 0.9602 1.3074 1.1924 1.4645 4.1109 1.9046 3.4022 4.2721 6.8244 7.0907 3.0257 1.8670 1.3238 4.8510 1.5766 3.8568 9.3614 12.1504 5.6051 6.3689 6.3637 6.4800 6.4654 6.5645 6.7434</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.7640 4.9618 1.3961 0.5115 2.7032 0.1862 3.2185 3.4016 2.0444 1.0870 2.0199 2.1035 0.3545 1.8033 13.7174 5.5250 10.7131 8.9725 29.2571 17.9717 12.0729 56.9068 17.0332 31.6603 0.0667 16.9877 2.1002 25.6884 15.2923 0.2893 11.1793 2.2964 86.2990 300.6801 7.3316 1.1801 14.3663 38.7189 120.3426 23.7104 5.1456 16.7136 16.9243 10.2850 31.2633 35.9620 17.8720 21.8615 13.8272 2.6682 3.6050 8.9843 7.6187 0.7799</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.00 0.00 -0.34 0.00 0.00 0.54 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.26 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.54 0.15 0.17 -0.21 -0.15 -0.17 -0.21 0.00 0.00 0.28 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.21 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.28 0.00 0.00 0.05 0.00 0.00 0.33 0.00 0.00 -0.23 0.00 0.00 -0.28 0.00 0.00 -0.41 0.01 0.19 -0.32 -0.01 -0.19 -0.32 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 -0.23 0.00 0.00 -0.08 0.00 0.00 0.13 0.00 0.00 -0.05 0.00 0.00 0.32 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                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10449999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7N3O2/c1-10-8-6(5-9-10)3-2-4-7(8)11(12)13/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,11,10,7,8,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;s3;s6;s5s6;s7;s4s7;s8;s9s11;s3;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
