<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200456</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.4193"
                        y3="2.72494"
                        z3="0.00027"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.30193"
                        y3="-1.58963"
                        z3="-0.0002"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.77675"
                        y3="0.5229"
                        z3="0.00054"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.10288"
                        y3="1.54193"
                        z3="0.00029"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.17568"
                        y3="1.21221"
                        z3="0.0002"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.00741"
                        y3="-0.40452"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.77092"
                        y3="-0.83895"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.13768"
                        y3="0.5291"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.62488"
                        y3="-1.1723"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.80014"
                        y3="-1.82002"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.50567"
                        y3="0.91459"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.51964"
                        y3="-0.13454"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.12422"
                        y3="-1.43322"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.48094"
                        y3="-0.05852"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.9502"
                        y3="-2.21741"
                        z3="-0.00025"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.52334"
                        y3="-2.87552"
                        z3="-0.00033"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.75116"
                        y3="1.98308"
                        z3="0.00028"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.91881"
                        y3="-2.18349"
                        z3="-0.00029"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.53733"
                        y3="0.21597"
                        z3="0.00001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
               </bondArray>
               <formula concise="C 8 H 5 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10389999999995</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/C8H5N3O3/c12-10-7-4-2-1-3-6(7)5-8(9-10)11(13)14/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,11,9,7,8,12,5,4,6,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:19O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHH/rB:;;s1;s4;s2s3;;s4s7;s7;s7;s8;s5s6s9;s10;s11s13;s9;s10;s11;s13;s14;/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-23879.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=000200456.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200456</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 4 4 5 6 7 7 7 8 9 9 10 10 11 11 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">4 6 6 5 8 12 12 8 9 10 11 12 15 13 16 14 17 14 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.2246 1.2212 1.205 1.3204 1.448 1.39 1.5121 1.4164 1.4351 1.4219 1.4213 1.3702 1.0946 1.3794 1.0912 1.3777 1.0963 1.4202 1.0928 1.0915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 5 4 2 2 3 8 8 9 4 4 7 7 7 12 7 7 13 8 8 14 5 5 6 10 10 14 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">5 8 8 12 3 12 12 9 10 10 7 11 11 12 15 15 13 16 16 14 17 17 6 9 9 14 18 18 13 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">119.435 119.4107 121.1543 118.7879 126.3662 114.2419 119.3918 118.4395 118.6208 122.9397 119.3778 119.8772 120.745 117.3357 120.7219 121.9424 120.0872 118.9336 120.9792 119.3259 118.6766 121.9975 114.613 124.9048 120.4822 120.8312 120.359 118.8098 120.3899 120.4979 119.1122</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 8 1 1 5 5 4 4 2 2 3 3 9 9 10 10 8 8 10 10 8 8 9 9 4 4 7 7 7 7 15 15 7 7 16 16 8 8 17 17 10 10 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">5 5 8 8 8 8 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">12 12 7 11 7 11 6 9 5 9 5 9 4 11 4 11 12 15 12 15 13 16 13 16 14 17 14 17 5 6 5 6 14 18 14 18 13 19 13 19 11 19 11 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">-179.9911 -0.0039 179.9913 -0.0092 0.0041 -179.9964 -179.9988 0.0014 -179.9984 0.0014 0.0249 -179.9753 -0.0016 179.9989 179.9988 -0.0007 -0.0008 -179.998 179.9988 0.0015 0.0004 179.9995 -179.9992 -0.0001 -179.9989 -0.0003 0.0006 179.9992 0.001 -179.9988 179.9982 -0.0016 -0.0001 179.999 -179.9991 -0.0001 -0.0003 179.9997 -179.9988 0.0012 0.0 -180.0 -179.9991 0.0009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">105</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4465 NPrTT= 23745 LenC2= 4121 LenP2D= 14650.</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= 150 RedAO= T EigKep= 6.50D-04 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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 6 out of a maximum of 105</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="51">0.00230 0.01394 0.01558 0.01607 0.01631 0.01772 0.01914 0.01969 0.01990 0.02011 0.02092 0.02100 0.02153 0.02216 0.02238 0.09228 0.14704 0.15979 0.16000 0.16000 0.16023 0.18396 0.21986 0.22614 0.23502 0.24426 0.24714 0.25000 0.25225 0.25725 0.26925 0.30454 0.34096 0.34295 0.34501 0.34647 0.34708 0.36108 0.38274 0.38939 0.39960 0.41811 0.43650 0.45926 0.47618 0.49066 0.49909 0.58845 0.73892 0.94033 0.99962</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.83325885D-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">0.00146088 0.00000269 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000267 0.00000107 0.00000107</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="95">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="95">2.45580 2.44450 2.41423 2.58222 2.73155 2.58199 2.85821 2.71114 2.70507 2.70383 2.67407 2.62468 2.06149 2.64365 2.06937 2.65046 2.06468 2.69901 2.06855 2.06847 2.07400 2.07921 2.12997 2.02721 2.18684 2.02232 2.07402 2.07156 2.05685 2.15478 2.07723 2.07514 2.13082 2.02964 2.14464 2.10891 2.09904 2.07588 2.10826 2.06896 2.07588 2.13834 1.98249 2.23076 2.06994 2.10504 2.09257 2.08557 2.10566 2.08857 2.08895 -3.14113 -0.00027 3.14110 -0.00050 0.00024 -3.14135 -3.14146 0.00015 -3.14129 0.00029 -0.00056 3.14102 -0.00007 3.14153 3.14154 -0.00005 -0.00005 3.14159 3.14152 -0.00003 0.00003 -3.14159 -3.14155 0.00002 -3.14155 0.00001 0.00004 -3.14159 0.00001 -3.14156 3.14156 -0.00001 0.00000 3.14158 -3.14157 0.00001 -0.00001 3.14157 -3.14157 0.00002 -0.00001 -3.14159 -3.14159 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="95">0.00021 -0.00035 -0.00003 0.00013 -0.00088 0.00047 -0.00145 0.00025 -0.00041 0.00019 0.00058 0.00072 0.00002 -0.00018 0.00004 -0.00015 -0.00006 0.00034 0.00006 0.00000 -0.00091 0.00056 0.00035 -0.00008 -0.00020 0.00034 -0.00015 -0.00024 0.00036 -0.00012 0.00015 0.00050 -0.00066 0.00044 -0.00022 -0.00022 0.00004 -0.00001 -0.00002 0.00034 -0.00024 -0.00010 -0.00019 -0.00063 0.00081 -0.00012 0.00006 0.00006 0.00004 0.00002 -0.00006 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="95">0.00110 0.00057 0.00069 0.00106 -0.00309 0.00098 -0.00330 0.00060 -0.00064 -0.00032 0.00020 0.00024 -0.00002 -0.00078 -0.00025 -0.00080 0.00013 -0.00089 -0.00012 -0.00017 0.00007 -0.00050 0.00042 0.00005 -0.00046 0.00035 0.00011 0.00028 -0.00041 0.00013 0.00005 0.00029 -0.00033 0.00022 0.00090 -0.00112 0.00025 0.00016 -0.00040 0.00027 0.00005 -0.00032 0.00187 -0.00101 -0.00085 0.00034 -0.00024 -0.00011 -0.00012 0.00000 0.00013 0.00013 -0.00008 -0.00014 -0.00015 0.00008 0.00007 0.00003 0.00004 -0.00044 -0.00044 0.00033 0.00032 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="95">0.00067 0.00000 0.00038 0.00045 -0.00237 0.00087 -0.00507 0.00066 -0.00121 0.00068 0.00154 0.00192 0.00005 -0.00014 0.00021 -0.00001 -0.00026 0.00117 0.00025 0.00007 -0.00449 0.00291 0.00158 -0.00052 -0.00111 0.00182 -0.00070 -0.00144 0.00181 -0.00037 0.00030 0.00252 -0.00282 0.00232 -0.00116 -0.00117 0.00009 -0.00004 -0.00005 0.00160 -0.00137 -0.00023 -0.00148 -0.00223 0.00372 -0.00082 0.00035 0.00047 0.00015 0.00015 -0.00030 -0.00201 0.00118 0.00207 0.00212 -0.00113 -0.00108 -0.00051 -0.00050 0.00110 0.00109 -0.00057 -0.00058 0.00033 0.00028 0.00026 0.00020 0.00031 0.00002 0.00039 0.00010 -0.00011 -0.00002 -0.00019 -0.00010 -0.00023 -0.00007 -0.00018 -0.00001 -0.00025 -0.00023 0.00003 0.00005 0.00000 0.00004 -0.00009 -0.00005 0.00005 0.00010 -0.00011 -0.00007 0.00004 -0.00001 -0.00001 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="95">0.00177 0.00057 0.00108 0.00151 -0.00546 0.00185 -0.00837 0.00126 -0.00184 0.00036 0.00175 0.00216 0.00002 -0.00091 -0.00004 -0.00081 -0.00014 0.00029 0.00012 -0.00010 -0.00441 0.00241 0.00200 -0.00048 -0.00157 0.00216 -0.00059 -0.00116 0.00140 -0.00024 0.00034 0.00281 -0.00316 0.00254 -0.00025 -0.00229 0.00033 0.00012 -0.00045 0.00187 -0.00131 -0.00056 0.00038 -0.00324 0.00286 -0.00048 0.00011 0.00036 0.00003 0.00015 -0.00017 -0.00187 0.00110 0.00193 0.00198 -0.00106 -0.00101 -0.00048 -0.00046 0.00067 0.00065 -0.00024 -0.00026 0.00031 0.00026 0.00024 0.00019 0.00029 0.00002 0.00036 0.00009 -0.00010 -0.00002 -0.00018 -0.00009 -0.00022 -0.00007 -0.00016 -0.00002 -0.00024 -0.00022 0.00003 0.00005 0.00000 0.00004 -0.00009 -0.00004 0.00005 0.00009 -0.00011 -0.00007 0.00003 -0.00001 -0.00001 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="95">2.45757 2.44507 2.41531 2.58373 2.72609 2.58384 2.84983 2.71240 2.70323 2.70420 2.67582 2.62684 2.06152 2.64273 2.06933 2.64965 2.06455 2.69930 2.06867 2.06836 2.06959 2.08163 2.13197 2.02674 2.18527 2.02448 2.07343 2.07039 2.05825 2.15454 2.07757 2.07795 2.12766 2.03218 2.14438 2.10662 2.09937 2.07600 2.10781 2.07083 2.07457 2.13778 1.98287 2.22751 2.07280 2.10456 2.09269 2.08594 2.10569 2.08872 2.08878 3.14018 0.00082 -3.14015 0.00148 -0.00081 3.14083 3.14125 -0.00030 -3.14062 0.00093 -0.00079 3.14076 0.00024 -3.14140 -3.14140 0.00014 0.00024 -3.14158 -3.14130 0.00006 -0.00008 3.14157 3.14146 -0.00007 3.14142 -0.00006 -0.00012 3.14158 -0.00023 3.14141 3.14159 0.00004 0.00000 -3.14156 3.14153 -0.00003 0.00003 -3.14153 3.14151 -0.00005 0.00003 3.14159 3.14159 -0.00004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001446 0.000300 0.007778 0.001462</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">-2.053168e-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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 4 4 5 6 7 7 7 8 9 9 10 10 11 11 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">4 6 6 5 8 12 12 8 9 10 11 12 15 13 16 14 17 14 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.2996 1.2936 1.2776 1.3665 1.4455 1.3663 1.5125 1.4347 1.4315 1.4308 1.4151 1.3889 1.0909 1.399 1.0951 1.4026 1.0926 1.4283 1.0946 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0009|-DE/DX =    0.0005|-DE/DX =   -0.0014|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0006|-DE/DX =    0.0007|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 5 4 2 2 3 8 8 9 4 4 7 7 7 12 7 7 13 8 8 14 5 5 6 10 10 14 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">5 8 8 12 3 12 12 9 10 10 7 11 11 12 15 15 13 16 16 14 17 17 6 9 9 14 18 18 13 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">118.8314 119.1302 122.0384 116.1508 125.2968 115.8705 118.8327 118.6915 117.8487 123.4597 119.0164 118.8966 122.087 116.29 122.8785 120.8315 120.2662 118.9393 120.7944 118.5426 118.9393 122.518 113.5884 127.8129 118.5987 120.6099 119.8955 119.4946 120.6455 119.6663 119.6882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0009|-DE/DX =    0.0006|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0005|-DE/DX =   -0.0007|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =    0.0008|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 8 1 1 5 5 4 4 2 2 3 3 9 9 10 10 8 8 10 10 8 8 9 9 4 4 7 7 7 7 15 15 7 7 16 16 8 8 17 17 10 10 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">5 5 8 8 8 8 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">12 12 7 11 7 11 6 9 5 9 5 9 4 11 4 11 12 15 12 15 13 16 13 16 14 17 14 17 5 6 5 6 14 18 14 18 13 19 13 19 11 19 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">180.0263 -0.0157 -180.0281 -0.0284 0.014 180.0137 180.0075 0.0086 -179.9827 0.0163 -0.0319 179.9671 -0.0041 -180.0038 -180.003 -0.0027 -0.0027 -180.0003 -180.0039 -0.0015 0.0015 180.0002 180.0027 0.0014 180.0027 0.0005 0.0024 180.0002 0.0006 180.0017 179.9982 -0.0006 0.0 -180.0006 180.0012 0.0007 -0.0009 -180.0014 180.0014 0.0009 -0.0003 180.0002 180.0003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.419304"
                                 y3="2.724939"
                                 z3="0.000269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.301929"
                                 y3="-1.589625"
                                 z3="-0.000198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.77675"
                                 y3="0.522903"
                                 z3="0.000541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.10288"
                                 y3="1.541927"
                                 z3="0.000285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.175675"
                                 y3="1.212211"
                                 z3="0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.007407"
                                 y3="-0.40452"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.770924"
                                 y3="-0.838948"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.137681"
                                 y3="0.529096"
                                 z3="0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.624884"
                                 y3="-1.172302"
                                 z3="-0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.800136"
                                 y3="-1.820022"
                                 z3="-0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.505671"
                                 y3="0.914587"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.519643"
                                 y3="-0.134535"
                                 z3="0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.124219"
                                 y3="-1.433222"
                                 z3="-0.000166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.480937"
                                 y3="-0.058523"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.950195"
                                 y3="-2.21741"
                                 z3="-0.000246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.523337"
                                 y3="-2.875516"
                                 z3="-0.000329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.751155"
                                 y3="1.983078"
                                 z3="0.000281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.918807"
                                 y3="-2.183485"
                                 z3="-0.000288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.537331"
                                 y3="0.215967"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 5 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5N3O3/c12-10-7-4-2-1-3-6(7)5-8(9-10)11(13)14/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,11,9,7,8,12,5,4,6,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:19O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHH/rB:;;s1;s4;s2s3;;s4s7;s7;s7;s8;s5s6s9;s10;s11s13;s9;s10;s11;s13;s14;/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">1.4669950 0.4918008 0.3683229</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.14082 -0.12647 -0.08079 -0.06616 0.00014 0.04604 0.06133 0.08053 0.09070 0.10101 0.10540 0.12160 0.12551 0.14372 0.16750 0.17588 0.18745 0.20154 0.20473 0.22139 0.22210 0.23230 0.24889 0.25867 0.27486 0.28019 0.29326 0.29948 0.31852 0.31865 0.32237 0.33562 0.33620 0.35199 0.36925 0.37174 0.37288 0.39886 0.40533 0.40810 0.41911 0.44234 0.45354 0.48809 0.48895 0.50038 0.51882 0.54281 0.54301 0.55136 0.55707 0.58053 0.59352 0.61218 0.61403 0.63636 0.64074 0.65591 0.67705 0.69734 0.70685 0.71812 0.74094 0.77145 0.79660 0.83115 0.85194 0.88091 0.90058 0.93474 0.94366 0.95498 0.96061 1.00502 1.06513 1.10803 1.12364 1.17986 1.24897 1.25849 1.32101 1.35864 1.42954 1.47138 1.60265 1.70854 1.79083 22.20763 22.42990 22.50600 22.52602 22.61847 22.64228 22.69416 22.74255 31.29735 31.34674 31.52173 41.46432 41.53212 41.58014</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="150">1.13259 0.85897 0.97812 0.93147 1.33694 0.93171 1.08048 0.38913 0.18405 0.36138 1.13260 0.85893 0.98222 0.90980 1.35133 0.94757 1.05076 0.41720 0.17950 0.35722 1.13263 0.85886 0.98880 0.90397 1.19504 1.12107 1.02608 0.30503 0.25940 0.33304 1.15939 0.83068 0.87584 0.62459 0.99155 0.99224 1.03053 0.18257 0.09830 0.33424 1.15984 0.83008 0.89761 0.79768 0.92227 1.04889 0.91540 0.01937 0.10723 0.26253 1.15950 0.83053 0.90259 0.54866 1.02049 0.97291 0.98924 0.18795 0.02817 0.28543 1.17433 0.81388 0.76002 0.39849 0.93282 0.91997 0.77357 -0.13240 -0.26687 0.21362 1.17430 0.81383 0.76121 0.36937 0.88151 0.87487 0.84228 -0.04124 -0.09207 0.20746 1.17429 0.81401 0.75172 0.54683 0.91240 0.96449 0.76563 0.04534 0.19625 0.21862 1.17435 0.81402 0.75508 0.55047 0.92669 0.94363 0.75892 0.06617 0.15007 0.22868 1.17436 0.81404 0.75663 0.54274 0.90366 0.97686 0.74690 0.07061 0.15954 0.21176 1.17436 0.81405 0.77310 0.33919 0.82506 0.88735 0.84918 -0.00397 0.04453 0.22445 1.17440 0.81410 0.75891 0.53455 0.94474 0.93244 0.73664 0.06063 0.04416 0.22515 1.17440 0.81411 0.75880 0.52873 0.95672 0.91660 0.74288 0.12774 -0.05517 0.22792 0.50254 0.20123 0.51448 0.23003 0.50480 0.20209 0.51497 0.23831 0.51455 0.23538</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.1074 -4.0335 -0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1721</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.1350 -84.3593 -78.9970</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6412 -0.0018 -0.0009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3046 -2.5289 2.8335 1.6412 -0.0018 -0.0009</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-119.4838 -36.2800 -0.0115 -24.9540 1.8511 -0.0139 15.6094 5.8449 -0.0093 -0.0082</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2554.2429 -924.6318 -77.1111 33.0226 -0.0599 26.3541 -0.0526 -0.0306 -0.0533 -578.8978 -444.7746 -165.2034 -0.0244 -0.0040 -9.4073</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="-0.456828"
                                 y3="2.788864"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.329619"
                                 y3="-1.656404"
                                 z3="-0.000212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.815283"
                                 y3="0.575057"
                                 z3="-0.000298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.114197"
                                 y3="1.535291"
                                 z3="0.000488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.214252"
                                 y3="1.215268"
                                 z3="0.000327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.997253"
                                 y3="-0.406258"
                                 z3="0.000233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.765641"
                                 y3="-0.859517"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.146645"
                                 y3="0.523639"
                                 z3="0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.627482"
                                 y3="-1.188601"
                                 z3="0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.807808"
                                 y3="-1.839873"
                                 z3="-0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.502114"
                                 y3="0.929945"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.512453"
                                 y3="-0.118123"
                                 z3="0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.149266"
                                 y3="-1.442915"
                                 z3="-0.000219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.497829"
                                 y3="-0.057845"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.993204"
                                 y3="-2.216364"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.537142"
                                 y3="-2.900957"
                                 z3="-0.00025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.733993"
                                 y3="1.99764"
                                 z3="0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.941697"
                                 y3="-2.198071"
                                 z3="-0.000386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.552285"
                                 y3="0.235824"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 5 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5N3O3/c12-10-7-4-2-1-3-6(7)5-8(9-10)11(13)14/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,11,9,7,8,12,5,4,6,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:19O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHH/rB:;;s1;s4;s2s3;;s4s7;s7;s7;s8;s5s6s9;s10;s11s13;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 5.839314 0.000000 4.811640 2.283700 0.000000 1.299554 4.695401 4.045104 0.000000 2.295367 3.566690 2.678663 1.366452 0.000000 4.705260 1.293574 1.277557 3.667524 2.410070 0.000000 3.661427 4.172072 4.800299 2.481831 2.867875 3.790094 0.000000 2.367930 4.978908 4.962195 1.445472 2.460119 4.246951 1.434672 0.000000 4.122614 2.742333 3.643154 2.823061 2.474446 2.495571 1.431463 2.465621 0.000000 4.821861 5.140703 6.119726 3.776248 4.297293 5.014366 1.430808 2.454246 2.520871 0.000000 2.763833 6.379524 6.327358 2.463451 3.727303 5.659371 2.493495 1.415056 3.779234 2.855512 0.000000 3.511216 2.380841 2.404896 2.319433 1.366329 1.512498 2.395700 2.735445 1.388920 3.740129 4.149121 0.000000 5.015692 6.482402 7.251011 4.252217 5.109424 6.233326 2.453981 2.806746 3.785300 1.398958 2.459526 4.846308 0.000000 4.165506 7.012093 7.340448 3.739926 4.881037 6.504420 2.847373 2.422022 4.277476 2.455971 1.402561 5.010645 1.428256 0.000000 5.211036 2.402580 3.969403 3.911682 3.438744 2.700499 2.221389 3.476575 1.090895 2.826202 4.702820 2.161536 4.214058 4.982830 0.000000 5.791471 5.023373 6.382094 4.658870 4.951108 5.175351 2.182359 3.446787 2.760029 1.095062 3.950567 4.128462 2.173668 3.453633 2.621320 0.000000 2.410709 7.079508 6.701997 2.660281 4.025015 6.214974 3.469547 2.166184 4.631591 3.947698 1.092584 4.744339 3.465525 2.192820 5.625818 5.042688 0.000000 6.083899 7.291464 8.237778 5.346751 6.183421 7.166563 3.446602 3.901285 4.679362 2.163744 3.443383 5.837289 1.094627 2.185769 4.934936 2.505182 4.366067 0.000000 4.826052 8.105858 8.374442 4.624418 5.849124 7.576793 3.941884 3.417780 5.372054 3.441027 2.164487 6.075058 2.187836 1.094586 6.063471 4.350917 2.531834 2.509315 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4160547 0.4859708 0.3618044</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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4465 NPrTT= 23745 LenC2= 4113 LenP2D= 14588.</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= 150 RedAO= T EigKep= 6.96D-04 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19.</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">-696.312279568225</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.404421114253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092141546027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.321234224496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083186889757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.382126305025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.939107919471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.382068437648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057867377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.110905922482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.271162515166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.077276502803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.033629419679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.263604150807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.813672351996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.327882696612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.064278545805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.373121231258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045238534646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.685617692280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312496461022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.705671309630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020053617350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.737961835612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032290525981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.739353535103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001391699491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.741150104661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001796569558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.741375482357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225377696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.741384610664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009128307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.741399436012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014825348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.741401485213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002049201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.741403261024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001775810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.741403411468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.741403434622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.741403437879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.741403438244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.741403438278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.741403438282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-696.741403438</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.946857750269e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.300218214862e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.072772379185e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=65942763.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87888 IEndB=       87888 NGot=   939524096 MDV=   875302734</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302734 LenY=   875279793</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=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.79625592e+00 -1.58689483e+00 -2.92107586e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027615056 0.090779825 0.000012161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023898133 -0.094335751 -0.000037600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062546164 0.082091230 0.000024824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006729776 -0.072748661 -0.000027221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049310247 -0.023267242 0.000001323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.077987054 0.008507477 0.000029126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010313458 -0.002817754 0.000003743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013152000 -0.000083443 0.000007865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004749554 -0.017381530 -0.000006537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009898658 -0.006788616 -0.000002035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016823166 0.022044331 0.000005715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014436705 0.028416720 -0.000007912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015533557 -0.003410858 -0.000002024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013502611 -0.009138538 -0.000001966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001206314 0.002447693 0.000000934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000787155 -0.002528208 0.000000194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001049648 -0.001667289 -0.000001274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000457627 -0.001622242 0.000000535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001669002 0.001502857 0.000000150</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.094335751</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028615943</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764055880686</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764151507277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095626591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764040315307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111191970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764150938414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110623107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178299190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027360777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178174684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000124506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178547153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000372469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178622818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178624223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178624438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178624467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178624469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-696.764178624</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.937766211735e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.277948157615e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.062339555585e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=65942763.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87888 IEndB=       87888 NGot=   939524096 MDV=   875302734</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302734 LenY=   875279793</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=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="150">-18.816677 -18.813260 -18.795274 -14.225049 -14.201272 -14.078081 -10.025698 -10.002381 -9.983552 -9.967526 -9.960270 -9.959515 -9.959247 -9.957419 -1.126147 -1.082349 -0.971518 -0.931989 -0.844479 -0.793381 -0.767470 -0.741317 -0.678493 -0.659140 -0.613996 -0.592082 -0.553143 -0.513455 -0.499474 -0.490181 -0.481695 -0.467698 -0.453368 -0.449715 -0.440945 -0.431461 -0.418596 -0.381848 -0.375344 -0.355915 -0.349421 -0.295334 -0.283673 -0.280850 -0.279380 -0.270578 -0.250115 -0.244587 -0.231878 -0.155333 -0.141050 -0.089514 -0.072842 -0.008597 0.021169 0.056046 0.071610 0.085884 0.090114 0.095814 0.101387 0.122073 0.128966 0.145891 0.154805 0.179370 0.180510 0.190255 0.198483 0.213565 0.220463 0.230927 0.251017 0.257421 0.278701 0.280424 0.289775 0.299148 0.315881 0.316519 0.326713 0.334306 0.341580 0.355582 0.359126 0.371082 0.388358 0.398502 0.404530 0.414523 0.436039 0.454068 0.480836 0.483470 0.488783 0.505205 0.529496 0.542445 0.545125 0.550943 0.568462 0.583923 0.599421 0.606575 0.631703 0.636014 0.649723 0.673491 0.693809 0.704841 0.716034 0.735883 0.779467 0.794208 0.830764 0.849787 0.884020 0.898987 0.930222 0.934723 0.948700 0.958828 1.006260 1.063276 1.103139 1.120791 1.174207 1.253869 1.257377 1.311466 1.378134 1.421894 1.469498 1.579453 1.656218 1.730067 22.204259 22.426416 22.494961 22.523828 22.601214 22.631018 22.680244 22.723691 31.303969 31.360444 31.497650 41.441778 41.500831 41.537350</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">29.116437 29.116778 29.117741 22.046865 22.046811 22.045273 15.954293 15.952932 15.953562 15.952833 15.954414 15.955710 15.955756 15.954194 2.503590 2.345952 2.817608 2.218493 1.599978 2.086819 1.695793 1.736576 1.957170 1.846576 2.075242 1.587595 1.502419 2.221065 1.494459 1.561587 1.633804 1.651468 2.213479 2.219936 1.706150 1.532715 1.547648 1.125275 1.473212 1.443644 1.385212 1.334833 2.023658 2.445695 1.338656 2.408083 2.589656 2.491361 1.949305 2.271026 2.207548 1.874518 1.663078 1.953920 3.262838 1.989494 1.938367 1.637233 2.349021 1.616435 1.634143 1.816530 2.159080 2.488466 2.131096 1.824463 1.291581 1.923133 1.447161 1.745573 1.283800 2.078672 2.277123 1.318728 1.390632 2.056239 1.388540 2.327940 1.610864 1.425055 1.823683 1.449985 2.206160 2.545267 2.142021 1.547301 2.085663 1.966395 1.561524 2.002413 2.562717 1.658378 2.807056 2.308255 1.925811 2.474916 2.463632 2.034108 2.344146 2.128927 2.561708 2.656639 2.727864 2.439768 2.122657 2.295695 2.237236 2.586264 2.362526 2.360591 2.230757 2.318782 2.250859 2.606661 2.455660 2.782693 2.564724 2.628987 2.858709 2.895220 2.905077 2.853798 2.712614 2.944471 2.596118 2.917986 2.675856 2.995733 3.460464 2.916849 4.044060 2.992203 4.114165 4.884987 5.167008 5.335918 57.411252 57.404438 57.411246 57.400297 57.404570 57.400251 57.394799 57.380562 80.072777 80.077747 80.052365 105.850160 105.845229 105.838814</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.937766211735D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT820.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 04:46:11 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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N N N C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.184833 -0.187119 -0.123923 -0.119932 0.039091 0.074521 0.412574 0.208484 -0.389571 -0.368075 -0.357101 0.072719 -0.225720 -0.192731 0.296229 0.255490 0.293108 0.246722 0.250065</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="44">-14.07808 -10.02570 -10.00238 -9.98355 -9.96753 -9.96027 -9.95952 -9.95925 -9.95742 -1.12615 -1.08235 -0.97152 -0.93199 -0.84448 -0.79338 -0.76747 -0.74132 -0.67849 -0.65914 -0.61400 -0.59208 -0.55314 -0.51346 -0.49947 -0.49018 -0.48169 -0.46770 -0.45337 -0.44972 -0.44094 -0.43146 -0.41860 -0.38185 -0.37534 -0.35592 -0.34942 -0.29533 -0.28367 -0.28085 -0.27938 -0.27058 -0.25012 -0.24459 -0.23188</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.15533 -0.14105 -0.08951 -0.07284 -0.00860 0.02117 0.05605 0.07161 0.08588 0.09011 0.09581 0.10139 0.12207 0.12897 0.14589 0.15481 0.17937 0.18051 0.19026 0.19848 0.21356 0.22046 0.23093 0.25102 0.25742 0.27870 0.28042 0.28978 0.29915 0.31588 0.31652 0.32671 0.33431 0.34158 0.35558 0.35913 0.37108 0.38836 0.39850 0.40453 0.41452 0.43604 0.45407 0.48084 0.48347 0.48878 0.50521 0.52950 0.54244 0.54512 0.55094 0.56846 0.58392 0.59942 0.60657 0.63170 0.63601 0.64972 0.67349 0.69381 0.70484 0.71603 0.73588 0.77947 0.79421 0.83076 0.84979 0.88402 0.89899 0.93022 0.93472 0.94870 0.95883 1.00626 1.06328 1.10314 1.12079 1.17421 1.25387 1.25738 1.31147 1.37813 1.42189 1.46950 1.57945 1.65622 1.73007 22.20426 22.42642 22.49496 22.52383 22.60121 22.63102 22.68024 22.72369 31.30397 31.36044 31.49765 41.44178 41.50083 41.53735</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="150">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="150">-18.81668 -18.81326 -18.79527 -14.22505 -14.20127 -14.07808 -10.02570 -10.00238 -9.98355 -9.96753 -9.96027 -9.95952 -9.95925 -9.95742 -1.12615 -1.08235 -0.97152 -0.93199 -0.84448 -0.79338 -0.76747 -0.74132 -0.67849 -0.65914 -0.61400 -0.59208 -0.55314 -0.51346 -0.49947 -0.49018 -0.48169 -0.46770 -0.45337 -0.44972 -0.44094 -0.43146 -0.41860 -0.38185 -0.37534 -0.35592 -0.34942 -0.29533 -0.28367 -0.28085 -0.27938 -0.27058 -0.25012 -0.24459 -0.23188 -0.15533 -0.14105 -0.08951 -0.07284 -0.00860 0.02117 0.05605 0.07161 0.08588 0.09011 0.09581 0.10139 0.12207 0.12897 0.14589 0.15481 0.17937 0.18051 0.19026 0.19848 0.21356 0.22046 0.23093 0.25102 0.25742 0.27870 0.28042 0.28978 0.29915 0.31588 0.31652 0.32671 0.33431 0.34158 0.35558 0.35913 0.37108 0.38836 0.39850 0.40453 0.41452 0.43604 0.45407 0.48084 0.48347 0.48878 0.50521 0.52950 0.54244 0.54512 0.55094 0.56846 0.58392 0.59942 0.60657 0.63170 0.63601 0.64972 0.67349 0.69381 0.70484 0.71603 0.73588 0.77947 0.79421 0.83076 0.84979 0.88402 0.89899 0.93022 0.93472 0.94870 0.95883 1.00626 1.06328 1.10314 1.12079 1.17421 1.25387 1.25738 1.31147 1.37813 1.42189 1.46950 1.57945 1.65622 1.73007 22.20426 22.42642 22.49496 22.52383 22.60121 22.63102 22.68024 22.72369 31.30397 31.36044 31.49765 41.44178 41.50083 41.53735</array>
                        <matrix cols="150"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.649E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.3814046,-1.7155964,2.097001,1.5675298,0.0026279,0.0005431</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H5N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.9533129 -1.6720805 0.0002655</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="-0.45682782"
                        y3="2.78886358"
                        z3="0.000066">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000524353 0.000360145 0.000034340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000126018 0.000392117 0.000037741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006167 -0.000037268 0.000038309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.001368603 -0.001487545 -0.000088370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008251 0.000906136 0.000023952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.001504834 0.000100113 -0.000108825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000068193 -0.000507133 0.000003464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.001770536 0.001485540 0.000019045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.001416096 0.000354058 0.000001979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000177946 -0.000078510 -0.000003304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000807639 -0.000629323 0.000006473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.002699009 -0.000832468 0.000037189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000175606 -0.000450222 0.000000099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000015593 0.000606336 -0.000000723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005873 -0.000021646 0.000000094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004410 -0.000037871 0.000000441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000075223 -0.000041617 -0.000001444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000043027 -0.000041573 0.000000516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012366 -0.000039269 -0.000000977</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.32961931"
                        y3="-1.65640402"
                        z3="-0.00021183"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.8152835"
                        y3="0.57505677"
                        z3="-0.00029817"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.11419708"
                        y3="1.53529102"
                        z3="0.0004882"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.21425169"
                        y3="1.2152677"
                        z3="0.00032695"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.99725273"
                        y3="-0.40625782"
                        z3="0.00023269"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.76564063"
                        y3="-0.85951717"
                        z3="0.00006626"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.14664488"
                        y3="0.5236388"
                        z3="0.00021468"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6274816"
                        y3="-1.18860065"
                        z3="0.00010459"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.80780848"
                        y3="-1.83987256"
                        z3="-0.00013797"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.50211446"
                        y3="0.92994515"
                        z3="0.00010796"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.5124534"
                        y3="-0.11812262"
                        z3="0.00022726"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.14926578"
                        y3="-1.4429146"
                        z3="-0.00021944"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.49782922"
                        y3="-0.05784466"
                        z3="-0.00009982"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.99320442"
                        y3="-2.21636425"
                        z3="0.00000355"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.53714181"
                        y3="-2.90095693"
                        z3="-0.00024973"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.73399303"
                        y3="1.99763962"
                        z3="0.00022659"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.94169742"
                        y3="-2.198071"
                        z3="-0.00038588"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.55228503"
                        y3="0.23582365"
                        z3="-0.00016189"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10389999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H5N3O3/c12-10-7-4-2-1-3-6(7)5-8(9-10)11(13)14/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,11,9,7,8,12,5,4,6,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:19O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHH/rB:;;s1;s4;s2s3;;s4s7;s7;s7;s8;s5s6s9;s10;s11s13;s9;s10;s11;s13;s14;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200456</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-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">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H5N3O3)]</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="-0.45683"
                        y3="2.78886"
                        z3="0.00007"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.32962"
                        y3="-1.6564"
                        z3="-0.00021"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.81528"
                        y3="0.57506"
                        z3="-0.0003"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.1142"
                        y3="1.53529"
                        z3="0.00049"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.21425"
                        y3="1.21527"
                        z3="0.00033"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.99725"
                        y3="-0.40626"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.76564"
                        y3="-0.85952"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.14665"
                        y3="0.52364"
                        z3="0.00022"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.62748"
                        y3="-1.1886"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.80781"
                        y3="-1.83987"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.50211"
                        y3="0.92995"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.51245"
                        y3="-0.11812"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.14927"
                        y3="-1.44292"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.49783"
                        y3="-0.05785"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.9932"
                        y3="-2.21636"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.53714"
                        y3="-2.90096"
                        z3="-0.00025"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.73399"
                        y3="1.99764"
                        z3="0.00023"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.9417"
                        y3="-2.19807"
                        z3="-0.00039"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.55229"
                        y3="0.23582"
                        z3="-0.00016"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
               </bondArray>
               <formula concise="C 8 H 5 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10389999999995</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/C8H5N3O3/c12-10-7-4-2-1-3-6(7)5-8(9-10)11(13)14/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,11,9,7,8,12,5,4,6,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:19O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHH/rB:;;s1;s4;s2s3;;s4s7;s7;s7;s8;s5s6s9;s10;s11s13;s9;s10;s11;s13;s14;/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-15866.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=000200456-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200456</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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">0.002683 0.000662 0.007232 0.002008</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">-2.244921e-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">825.0677810700</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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="-0.456828"
                                 y3="2.788864"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.329619"
                                 y3="-1.656404"
                                 z3="-0.000212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.815283"
                                 y3="0.575057"
                                 z3="-0.000298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.114197"
                                 y3="1.535291"
                                 z3="0.000488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.214252"
                                 y3="1.215268"
                                 z3="0.000327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.997253"
                                 y3="-0.406258"
                                 z3="0.000233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.765641"
                                 y3="-0.859517"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.146645"
                                 y3="0.523639"
                                 z3="0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.627482"
                                 y3="-1.188601"
                                 z3="0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.807808"
                                 y3="-1.839873"
                                 z3="-0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.502114"
                                 y3="0.929945"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.512453"
                                 y3="-0.118123"
                                 z3="0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.149266"
                                 y3="-1.442915"
                                 z3="-0.000219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.497829"
                                 y3="-0.057845"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.993204"
                                 y3="-2.216364"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.537142"
                                 y3="-2.900957"
                                 z3="-0.00025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.733993"
                                 y3="1.99764"
                                 z3="0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.941697"
                                 y3="-2.198071"
                                 z3="-0.000386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.552285"
                                 y3="0.235824"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 5 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5N3O3/c12-10-7-4-2-1-3-6(7)5-8(9-10)11(13)14/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,11,9,7,8,12,5,4,6,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:19O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHH/rB:;;s1;s4;s2s3;;s4s7;s7;s7;s8;s5s6s9;s10;s11s13;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 5.839314 0.000000 4.811639 2.283700 0.000000 1.299554 4.695401 4.045104 0.000000 2.295368 3.566690 2.678662 1.366452 0.000000 4.705261 1.293573 1.277557 3.667524 2.410070 0.000000 3.661427 4.172072 4.800299 2.481831 2.867875 3.790094 0.000000 2.367930 4.978908 4.962194 1.445472 2.460119 4.246952 1.434672 0.000000 4.122615 2.742332 3.643153 2.823061 2.474446 2.495571 1.431464 2.465622 0.000000 4.821862 5.140702 6.119725 3.776248 4.297294 5.014366 1.430807 2.454246 2.520871 0.000000 2.763833 6.379523 6.327357 2.463451 3.727303 5.659371 2.493494 1.415055 3.779234 2.855513 0.000000 3.511216 2.380840 2.404896 2.319433 1.366329 1.512499 2.395700 2.735445 1.388919 3.740128 4.149120 0.000000 5.015693 6.482401 7.251011 4.252218 5.109425 6.233326 2.453981 2.806746 3.785301 1.398959 2.459526 4.846308 0.000000 4.165506 7.012092 7.340448 3.739926 4.881037 6.504420 2.847372 2.422022 4.277476 2.455971 1.402561 5.010645 1.428256 0.000000 5.211036 2.402580 3.969403 3.911682 3.438744 2.700499 2.221389 3.476574 1.090894 2.826201 4.702819 2.161535 4.214058 4.982829 0.000000 5.791471 5.023373 6.382094 4.658870 4.951109 5.175351 2.182359 3.446788 2.760029 1.095061 3.950567 4.128462 2.173667 3.453633 2.621320 0.000000 2.410709 7.079508 6.701997 2.660282 4.025015 6.214974 3.469547 2.166184 4.631592 3.947699 1.092584 4.744339 3.465526 2.192821 5.625818 5.042688 0.000000 6.083899 7.291463 8.237777 5.346751 6.183421 7.166563 3.446601 3.901285 4.679362 2.163744 3.443383 5.837288 1.094627 2.185769 4.934935 2.505181 4.366067 0.000000 4.826052 8.105858 8.374442 4.624418 5.849125 7.576793 3.941883 3.417780 5.372055 3.441028 2.164487 6.075058 2.187836 1.094586 6.063470 4.350917 2.531834 2.509315 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H5N3O3</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="0.538528"
                                 y3="2.778223"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.279945"
                                 y3="-1.639566"
                                 z3="0.000261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.74947"
                                 y3="0.595346"
                                 z3="0.000347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.186847"
                                 y3="1.527158"
                                 z3="-0.000439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.14388"
                                 y3="1.216744"
                                 z3="-0.000278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.938553"
                                 y3="-0.391855"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.820967"
                                 y3="-0.872295"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.211957"
                                 y3="0.508072"
                                 z3="-0.000166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.574498"
                                 y3="-1.191303"
                                 z3="-0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.856022"
                                 y3="-1.860157"
                                 z3="0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.570327"
                                 y3="0.904572"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.45171"
                                 y3="-0.114457"
                                 z3="-0.000178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.200314"
                                 y3="-1.472903"
                                 z3="0.000268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.558877"
                                 y3="-0.090388"
                                 z3="0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.947637"
                                 y3="-2.216396"
                                 z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.577695"
                                 y3="-2.919257"
                                 z3="0.000299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.809915"
                                 y3="1.970563"
                                 z3="-0.000178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.987267"
                                 y3="-2.233766"
                                 z3="0.000435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.615428"
                                 y3="0.195653"
                                 z3="0.000211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 5 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5N3O3/c12-10-7-4-2-1-3-6(7)5-8(9-10)11(13)14/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,11,9,7,8,12,5,4,6,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:19O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHH/rB:;;s1;s4;s2s3;;s4s7;s7;s7;s8;s5s6s9;s10;s11s13;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4160544 0.4859708 0.3618044</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= 4465 NPrTT= 23745 LenC2= 4113 LenP2D= 14588.</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= 150 RedAO= T EigKep= 6.96D-04 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19.</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">-696.298011268733</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.335916792654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037905523921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.182903462077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.153013330577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.868189664998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.314713797079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.868121545213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068119785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.901317100619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.966804444594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.515654592823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.385662507797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.043590193245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.472064399578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.412697792449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-13.369107599204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.416880162274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004182369825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.261468365359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.155411796915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.660646616677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.399178251318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.680389399141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019742782464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.757674836052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077285436910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.762493591479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004818755428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.763945433729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001451842250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764136604224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191170495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764174297336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037693112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764177764263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003466927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178580139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000815876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178655329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178679694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178681664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178681956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178681968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.764178681956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-696.764178682</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.937766296817e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.277948134640e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.062339545207e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=65943007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88132 IEndB=       88132 NGot=   939524096 MDV=   875302490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302490 LenY=   875279549</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=  11325 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=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 939523752 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=65860762.</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= 11325 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 8.25D-15 1.67D-09 XBig12= 9.35D+02 2.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 8.25D-15 1.67D-09 XBig12= 8.56D+02 6.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 8.25D-15 1.67D-09 XBig12= 3.02D+00 2.69D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 8.25D-15 1.67D-09 XBig12= 4.03D-03 7.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 8.25D-15 1.67D-09 XBig12= 1.59D-06 1.82D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 8.25D-15 1.67D-09 XBig12= 1.51D-10 1.37D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.25D-15 1.67D-09 XBig12= 2.78D-14 2.48D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 301 with 60 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 129.70 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">197.691 -5.510 147.072 0.002 -0.005 44.332</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">439.485 -7.873 511.265 0.006 -0.009 65.481</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">PT778.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 04:49:37 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-18.81668 -18.81326 -18.79527 -14.22505 -14.20127 -14.07808 -10.02570 -10.00238 -9.98355 -9.96752 -9.96027 -9.95952 -9.95925 -9.95742 -1.12615 -1.08235 -0.97152 -0.93199 -0.84448 -0.79338 -0.76747 -0.74132 -0.67849 -0.65914 -0.61400 -0.59208 -0.55314 -0.51346 -0.49947 -0.49018 -0.48169 -0.46770 -0.45337 -0.44972 -0.44094 -0.43146 -0.41860 -0.38185 -0.37534 -0.35591 -0.34942 -0.29533 -0.28367 -0.28085 -0.27938 -0.27058 -0.25011 -0.24459 -0.23188</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.15533 -0.14105 -0.08951 -0.07284 -0.00860 0.02117 0.05605 0.07161 0.08588 0.09012 0.09581 0.10139 0.12207 0.12897 0.14589 0.15481 0.17937 0.18051 0.19025 0.19848 0.21357 0.22046 0.23093 0.25102 0.25742 0.27870 0.28043 0.28978 0.29915 0.31588 0.31652 0.32671 0.33431 0.34158 0.35558 0.35913 0.37108 0.38836 0.39850 0.40453 0.41452 0.43604 0.45407 0.48084 0.48347 0.48878 0.50520 0.52950 0.54245 0.54512 0.55094 0.56846 0.58392 0.59942 0.60657 0.63170 0.63601 0.64972 0.67349 0.69381 0.70484 0.71603 0.73588 0.77947 0.79421 0.83076 0.84979 0.88402 0.89899 0.93022 0.93472 0.94870 0.95883 1.00626 1.06328 1.10314 1.12079 1.17421 1.25387 1.25738 1.31147 1.37814 1.42189 1.46950 1.57945 1.65622 1.73007 22.20426 22.42642 22.49496 22.52383 22.60121 22.63102 22.68024 22.72369 31.30397 31.36044 31.49765 41.44178 41.50083 41.53735</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N N N C C C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">-0.215950 -0.208047 -0.147262 -0.143988 0.053647 0.058526 0.413019 0.242337 -0.388621 -0.365009 -0.354123 0.120567 -0.224302 -0.194491 0.303664 0.255048 0.299880 0.246596 0.248509</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.215950 -0.208047 -0.147262 -0.143988 0.053647 0.058526 0.413019 0.242337 -0.084958 -0.109961 -0.054243 0.120567 0.022294 0.054017</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.94115058e+00 -1.69338702e+00 -2.65485257e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.97691101e+02 -5.50973257e+00 1.47072366e+02 1.68855986e-03 -5.08524273e-03 4.43319590e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.0887 -0.0003 0.0004 0.0007 13.2585 14.9850 30.8904 79.5340 151.0742</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">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="51">30.8364 79.5152 151.0740 172.4912 194.2448 272.2661 302.6137 330.6388 418.4434 430.4504 481.1957 488.0631 532.2266 562.0665 587.6079 625.6203 645.5373 711.7400 720.7557 748.3286 749.0864 779.5519 858.9779 875.2367 908.4141 932.8175 983.4699 1007.8928 1009.7094 1026.3519 1087.8141 1126.2076 1159.4782 1183.7163 1195.0391 1243.8944 1263.8559 1343.4965 1379.8108 1406.3641 1418.1545 1431.6484 1493.1560 1533.2865 1582.5748 1617.0395 3144.9472 3157.2896 3173.0306 3191.0708 3201.2629</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">14.5067 5.5160 6.6847 9.1915 7.1776 4.5027 10.3241 7.4978 11.4796 3.4835 5.2451 8.5307 10.2564 4.2705 6.9540 7.0366 5.0819 6.0238 10.0813 3.9368 8.6986 1.4033 5.5789 1.3378 1.5251 8.7046 1.3704 1.3389 4.7487 2.0845 2.9193 3.0711 1.4973 1.5172 4.2819 2.3124 1.7562 8.0131 3.5453 5.3322 3.5766 4.1870 3.8346 6.6810 7.1198 6.8159 1.0871 1.0917 1.0974 1.0970 1.0938</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0081 0.0205 0.0899 0.1611 0.1596 0.1967 0.5570 0.4829 1.1843 0.3803 0.7156 1.1973 1.7117 0.7949 1.4147 1.6227 1.2477 1.7979 3.0856 1.2989 2.8758 0.5025 2.4253 0.6038 0.7415 4.4627 0.7810 0.8013 2.8525 1.2937 2.0353 2.2950 1.1860 1.2526 3.6029 2.1080 1.6528 8.5217 3.9769 6.2137 4.2381 5.0563 5.0371 9.2541 10.5062 10.5005 6.3349 6.4121 6.5097 6.5813 6.6041</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">0.5309 0.1294 2.1726 0.5152 0.0115 3.3863 1.5079 2.1749 0.1152 2.8894 6.6480 1.1586 1.8153 4.1065 3.7299 1.9988 16.3695 1.1149 25.8865 5.3410 24.9613 63.6154 5.5463 16.8421 23.8401 5.4521 5.8284 0.4849 20.1101 1.1503 5.3698 53.9710 16.4561 64.7730 134.0250 18.1989 16.4932 154.8070 70.7615 104.1371 7.5828 4.4337 36.8391 4.0721 12.4018 0.3195 0.9157 8.9889 10.5130 7.4833 7.2876</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
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               <property>
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   </module>
</module>
