<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265000</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-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.64109"
                        y3="-1.67062"
                        z3="0.69397"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.8622"
                        y3="-1.55659"
                        z3="0.34472"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.40527"
                        y3="0.53008"
                        z3="0.07957"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.97747"
                        y3="0.52485"
                        z3="-0.01689"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.13088"
                        y3="-2.4141"
                        z3="1.14261"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.98628"
                        y3="1.78238"
                        z3="-0.21938"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.21407"
                        y3="0.83756"
                        z3="0.19509"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.35668"
                        y3="1.91552"
                        z3="-0.15845"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.66004"
                        y3="-0.39788"
                        z3="0.49126"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2277"
                        y3="-0.63687"
                        z3="0.45474"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.10974"
                        y3="2.92615"
                        z3="-0.59212"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.68006"
                        y3="1.08526"
                        z3="0.23151"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.70709"
                        y3="-0.53109"
                        z3="0.21795"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.14485"
                        y3="-0.3688"
                        z3="0.07206"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.46325"
                        y3="-1.5147"
                        z3="0.85125"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.01773"
                        y3="0.64049"
                        z3="-0.26465"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.34293"
                        y3="0.08267"
                        z3="-0.20662"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.20449"
                        y3="-1.23211"
                        z3="0.16127"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.80701"
                        y3="2.88115"
                        z3="-0.38886"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.61853"
                        y3="3.15774"
                        z3="0.20633"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.67595"
                        y3="3.84388"
                        z3="-0.80114"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.49847"
                        y3="2.69813"
                        z3="-1.48633"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.93459"
                        y3="1.88222"
                        z3="0.94926"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.27573"
                        y3="0.20394"
                        z3="0.51873"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.05619"
                        y3="1.40972"
                        z3="-0.7526"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.37935"
                        y3="-1.55042"
                        z3="0.51775"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.77056"
                        y3="1.6535"
                        z3="-0.52298"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.25024"
                        y3="0.61662"
                        z3="-0.41633"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.86223"
                        y3="-2.0553"
                        z3="0.33889"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C13H11N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.1579999999999</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/C13H11N3O2/c1-9-6-10(2)16(13(17)12(9)7-14)15-8-11-4-3-5-18-11/h3-6,8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,17,16,18,8,15,13,7,6,14,9,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,17.1/rA:29O1ONN2N1C3C3C3C3C3CCC3C3C2C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;;s6s7;s7;s1s3s9;s6;s7;s4;s2s13;s5s9;s14;s16;s2s17;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;/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-30655.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=000265000.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">000265000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 3 3 4 5 6 6 7 7 7 8 9 9 11 11 11 12 12 12 13 13 14 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 14 18 4 6 10 13 15 8 11 8 9 12 19 10 15 20 21 22 23 24 25 14 26 16 17 27 18 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2124 1.4141 1.3931 1.3861 1.4125 1.4761 1.3048 1.1574 1.3782 1.4884 1.422 1.386 1.4872 1.0901 1.4526 1.422 1.1052 1.0984 1.1052 1.1023 1.1018 1.1024 1.4542 1.1119 1.3762 1.439 1.0742 1.3723 1.0734 1.0686</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">14 4 4 6 3 3 3 8 8 8 9 6 6 7 7 7 10 1 1 3 6 6 6 20 20 21 7 7 7 23 23 24 4 4 14 2 2 13 14 14 17 16 16 18 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">18 6 10 10 13 8 11 11 9 12 12 7 19 19 10 15 15 3 9 9 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 13 16 16 17 27 27 18 28 28 17 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">105.5302 113.5127 124.7852 121.7022 123.2542 119.0317 119.4748 121.4935 119.197 118.3057 122.4972 122.4996 119.1436 118.3568 122.3743 121.8966 115.7292 117.0412 127.7635 115.1952 111.6012 112.713 111.6009 107.5822 105.3743 107.5828 111.3437 113.9576 111.3149 106.4834 106.8394 106.4802 116.39 128.7263 114.8837 112.8578 109.9641 137.1781 106.8548 127.191 125.9542 106.8163 125.2886 127.895 110.8345 113.0648 136.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1604</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.003</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">18 18 14 14 6 10 4 4 10 10 4 4 6 6 3 3 3 3 11 11 3 3 3 8 8 8 9 9 12 12 8 8 12 12 8 8 8 9 9 9 7 7 15 15 4 4 26 26 2 2 13 13 14 14 27 27 16 16 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">14 14 18 18 4 4 6 6 6 6 10 10 10 10 13 13 8 8 8 8 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">13 16 17 29 13 13 8 11 8 11 1 9 1 9 14 26 7 19 7 19 20 21 22 20 21 22 6 19 6 19 10 15 10 15 23 24 25 23 24 25 1 3 1 3 2 16 2 16 17 27 17 27 18 28 18 28 2 29 2 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">179.9938 0.0005 -0.0013 179.9984 -179.9867 0.0162 -179.9964 0.0038 0.0008 -179.999 -0.0013 179.9985 -179.9982 0.0015 179.9965 -0.0034 0.0019 -179.9966 -179.9983 0.0032 -58.8 -179.9943 58.8108 121.2002 0.006 -121.1889 -0.0071 179.9914 -179.9928 0.0057 0.0097 -179.9882 179.9948 -0.0031 -59.229 -179.6921 59.8705 120.7858 0.3227 -120.1147 179.9928 -0.0069 -0.0092 179.9911 179.9503 -0.059 -0.0498 179.9409 0.0004 -179.9979 -179.9905 0.0112 -0.0011 179.999 179.9972 -0.0027 0.0015 -179.9981 -179.9986 0.0018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">149</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8515 NPrTT= 44367 LenC2= 7419 LenP2D= 24378.</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= 202 RedAO= T EigKep= 1.05D-03 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 149</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="81">0.00919 0.00931 0.00982 0.01172 0.01195 0.01371 0.01480 0.01534 0.01537 0.01764 0.01798 0.01800 0.01826 0.01884 0.01930 0.01952 0.02059 0.02087 0.02139 0.02156 0.02311 0.02957 0.07186 0.07357 0.07378 0.07419 0.07563 0.11689 0.15422 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16033 0.16050 0.20251 0.22099 0.22404 0.23521 0.24642 0.24782 0.24996 0.25000 0.25000 0.25189 0.25282 0.28528 0.30024 0.32471 0.32644 0.33111 0.33197 0.33424 0.33441 0.33498 0.33734 0.33860 0.34801 0.36687 0.36765 0.37078 0.37507 0.37722 0.39058 0.41222 0.41505 0.42142 0.42228 0.42843 0.45362 0.47447 0.47792 0.48916 0.50431 0.64337 0.81788 0.88951 1.21039</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.56914516D-06.</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">0.00109694 0.00000117 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000062 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="139">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="139">2.39658 2.68331 2.64048 2.66697 2.65409 2.76347 2.50428 2.26125 2.62730 2.84756 2.69951 2.65630 2.85821 2.06474 2.76809 2.71126 2.08534 2.08227 2.08535 2.08998 2.08024 2.09014 2.73030 2.06978 2.64103 2.71832 2.05486 2.62733 2.05584 2.05279 1.86176 1.96843 2.18234 2.13242 2.12959 2.08651 2.06722 2.12945 2.06126 2.08566 2.13626 2.13590 2.06076 2.08653 2.14075 2.11856 2.02388 2.10817 2.16548 2.00954 1.94047 1.91065 1.94075 1.90813 1.85464 1.90821 1.92713 1.95797 1.92723 1.89104 1.86733 1.89030 2.04922 2.17792 2.05604 2.01108 1.90020 2.37191 1.87362 2.18415 2.22542 1.86609 2.21728 2.19982 1.92310 2.02018 2.33990 3.12185 3.14142 3.14107 -0.00015 0.00006 3.14155 -3.14045 0.00054 3.14062 -0.00125 -0.00038 3.14093 -0.00013 -3.14131 3.14080 -0.00038 3.14051 -0.00045 0.00064 -3.14148 -3.14066 0.00040 -1.03056 -3.14060 1.03226 2.11075 0.00071 -2.10962 -0.00009 -3.14114 3.14159 0.00054 -0.00074 3.14151 3.14076 -0.00017 -1.02027 -3.13152 1.04128 2.12141 0.01016 -2.10022 -3.14022 0.00095 0.00075 -3.14127 -3.14009 0.00099 0.00091 -3.14119 0.00018 -3.14157 -3.14092 0.00051 -0.00014 -3.14158 -3.14157 0.00018 0.00005 -3.14141 3.14149 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="139">0.00008 -0.00001 0.00005 0.00027 0.00022 -0.00031 -0.00002 0.00003 -0.00003 -0.00018 0.00028 -0.00008 -0.00010 0.00001 0.00036 0.00005 0.00004 0.00003 0.00004 0.00005 0.00006 0.00006 0.00013 -0.00009 0.00005 0.00015 0.00007 0.00008 0.00008 0.00012 0.00002 0.00004 -0.00023 0.00019 -0.00030 -0.00010 0.00001 0.00009 0.00001 -0.00008 0.00006 -0.00001 0.00006 -0.00004 -0.00002 0.00004 -0.00002 0.00012 -0.00004 -0.00007 0.00007 0.00001 0.00007 -0.00004 -0.00007 -0.00004 0.00006 0.00006 0.00006 -0.00007 -0.00004 -0.00008 0.00001 0.00005 -0.00006 0.00002 0.00002 -0.00005 -0.00002 0.00003 -0.00002 -0.00004 -0.00002 0.00006 0.00001 -0.00002 0.00002 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="139">-0.00013 -0.00001 -0.00005 0.00023 0.00018 -0.00023 0.00005 -0.00028 -0.00004 -0.00013 0.00017 -0.00004 -0.00010 -0.00002 0.00013 -0.00003 0.00006 -0.00003 0.00006 0.00000 0.00002 0.00001 0.00025 0.00000 -0.00005 0.00017 -0.00004 -0.00003 -0.00003 -0.00001 0.00012 -0.00018 0.00009 0.00010 0.00012 -0.00008 0.00006 0.00002 0.00002 -0.00013 0.00011 0.00000 0.00007 -0.00007 -0.00004 0.00009 -0.00005 0.00009 -0.00010 0.00001 0.00012 0.00026 0.00012 -0.00020 -0.00014 -0.00020 0.00017 0.00025 0.00016 -0.00025 -0.00008 -0.00026 -0.00001 0.00009 -0.00008 0.00010 -0.00008 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00004 -0.00005 0.00009 -0.00062 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00016 -0.00006 0.00010 0.00008 0.00000 -0.00003 -0.00014 -0.00009 -0.00003 0.00002 -0.00007 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00012 0.00016 0.00021 0.00013 0.00017 0.00023 0.00002 -0.00003 0.00002 -0.00003 0.00005 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="139">0.00025 -0.00008 0.00006 0.00073 0.00038 -0.00106 -0.00001 0.00015 -0.00007 -0.00052 0.00054 -0.00021 -0.00028 0.00003 0.00087 0.00010 0.00008 0.00012 0.00010 0.00014 0.00017 0.00017 0.00008 -0.00031 0.00014 0.00021 0.00022 0.00019 0.00021 0.00029 -0.00012 -0.00017 -0.00042 0.00059 -0.00092 -0.00029 -0.00010 0.00039 0.00001 -0.00023 0.00022 -0.00005 0.00031 -0.00026 -0.00003 0.00005 -0.00003 0.00068 -0.00044 -0.00024 0.00037 -0.00014 0.00033 -0.00014 -0.00029 -0.00015 0.00033 0.00014 0.00027 -0.00028 -0.00010 -0.00039 -0.00011 0.00029 -0.00018 0.00005 0.00019 -0.00024 -0.00009 0.00014 -0.00005 -0.00012 -0.00012 0.00024 0.00014 -0.00013 -0.00001 -0.00021 0.00107 -0.00013 -0.00017 0.00037 0.00016 0.00145 0.00004 -0.00101 -0.00077 0.00035 0.00059 0.00225 0.00085 0.00072 -0.00068 0.00136 0.00048 0.00013 0.00004 -0.00013 -0.00021 -0.00025 -0.00022 -0.00016 0.00000 0.00003 0.00009 -0.00022 -0.00014 -0.00017 -0.00009 -0.00016 -0.00019 -0.00021 -0.00024 0.00125 0.00128 0.00149 0.00130 0.00133 0.00154 -0.00087 0.00058 -0.00084 0.00061 -0.00056 -0.00050 0.00025 0.00031 -0.00008 0.00001 -0.00014 -0.00004 0.00031 0.00005 0.00020 -0.00005 -0.00042 -0.00016 -0.00017 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="139">0.00011 -0.00009 0.00001 0.00097 0.00055 -0.00128 0.00004 -0.00013 -0.00011 -0.00065 0.00072 -0.00025 -0.00038 0.00001 0.00101 0.00007 0.00014 0.00009 0.00016 0.00014 0.00020 0.00017 0.00033 -0.00030 0.00009 0.00038 0.00018 0.00017 0.00019 0.00029 0.00000 -0.00036 -0.00033 0.00069 -0.00080 -0.00037 -0.00004 0.00041 0.00003 -0.00036 0.00033 -0.00005 0.00038 -0.00033 -0.00006 0.00014 -0.00007 0.00077 -0.00054 -0.00023 0.00049 0.00013 0.00046 -0.00034 -0.00043 -0.00035 0.00049 0.00039 0.00043 -0.00054 -0.00018 -0.00065 -0.00012 0.00038 -0.00026 0.00016 0.00011 -0.00027 -0.00006 0.00012 -0.00006 -0.00015 -0.00014 0.00028 0.00010 -0.00019 0.00009 -0.00083 0.00104 -0.00012 -0.00016 0.00035 0.00015 0.00128 -0.00001 -0.00091 -0.00069 0.00035 0.00057 0.00211 0.00076 0.00070 -0.00065 0.00129 0.00049 0.00011 0.00004 -0.00012 -0.00020 -0.00022 -0.00020 -0.00014 0.00001 0.00003 0.00009 -0.00021 -0.00013 -0.00015 -0.00007 -0.00015 -0.00018 -0.00021 -0.00024 0.00136 0.00144 0.00171 0.00143 0.00151 0.00177 -0.00084 0.00055 -0.00081 0.00058 -0.00050 -0.00044 0.00024 0.00030 -0.00007 0.00002 -0.00013 -0.00004 0.00028 0.00005 0.00018 -0.00005 -0.00039 -0.00015 -0.00016 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="139">2.39670 2.68321 2.64049 2.66793 2.65464 2.76219 2.50432 2.26113 2.62719 2.84691 2.70023 2.65605 2.85783 2.06475 2.76909 2.71133 2.08548 2.08236 2.08551 2.09012 2.08043 2.09031 2.73063 2.06947 2.64112 2.71871 2.05504 2.62749 2.05603 2.05308 1.86176 1.96807 2.18201 2.13310 2.12878 2.08614 2.06718 2.12986 2.06129 2.08531 2.13659 2.13585 2.06114 2.08620 2.14068 2.11870 2.02380 2.10895 2.16493 2.00931 1.94096 1.91077 1.94121 1.90779 1.85422 1.90786 1.92762 1.95836 1.92766 1.89050 1.86714 1.88965 2.04910 2.17830 2.05578 2.01123 1.90031 2.37164 1.87356 2.18427 2.22536 1.86594 2.21714 2.20010 1.92321 2.02000 2.33998 3.12102 3.14246 3.14095 -0.00031 0.00041 -3.14148 -3.13916 0.00052 3.13971 -0.00194 -0.00004 3.14150 0.00198 -3.14055 3.14150 -0.00103 -3.14139 0.00004 0.00075 -3.14145 -3.14078 0.00021 -1.03077 -3.14079 1.03212 2.11076 0.00074 -2.10953 -0.00030 -3.14128 3.14145 0.00047 -0.00089 3.14134 3.14055 -0.00041 -1.01891 -3.13008 1.04299 2.12284 0.01167 -2.09844 -3.14106 0.00150 -0.00006 -3.14069 -3.14060 0.00055 0.00115 -3.14089 0.00011 -3.14155 -3.14105 0.00047 0.00014 -3.14153 -3.14139 0.00013 -0.00034 -3.14156 3.14133 0.00011</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">0.000359 0.000080 0.004518 0.001097</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">-1.538090e-06</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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 3 3 4 5 6 6 7 7 7 8 9 9 11 11 11 12 12 12 13 13 14 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 14 18 4 6 10 13 15 8 11 8 9 12 19 10 15 20 21 22 23 24 25 14 26 16 17 27 18 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2682 1.4199 1.3973 1.4113 1.4045 1.4624 1.3252 1.1966 1.3903 1.5069 1.4285 1.4057 1.5125 1.0926 1.4648 1.4347 1.1035 1.1019 1.1035 1.106 1.1008 1.1061 1.4448 1.0953 1.3976 1.4385 1.0874 1.3903 1.0879 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">14 4 4 6 3 3 3 8 8 8 9 6 6 7 7 7 10 1 1 3 6 6 6 20 20 21 7 7 7 23 23 24 4 4 14 2 2 13 14 14 17 16 16 18 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">18 6 10 10 13 8 11 11 9 12 12 7 19 19 10 15 15 3 9 9 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 13 16 16 17 27 27 18 28 28 17 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">106.6712 112.7825 125.0391 122.1784 122.0162 119.5485 118.4432 122.0084 118.1016 119.4996 122.3988 122.3779 118.0727 119.5494 122.6557 121.3847 115.9596 120.7895 124.0726 115.1379 111.1809 109.4721 111.1969 109.3278 106.2631 109.3325 110.4165 112.1836 110.4222 108.3485 106.99 108.3063 117.4118 124.7859 117.8023 115.2263 108.8734 135.9002 107.3506 125.1424 127.507 106.919 127.0407 126.0403 110.1858 115.748 134.0662</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">24</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.8687</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">18 18 14 14 6 10 4 4 10 10 4 4 6 6 3 3 3 3 11 11 3 3 3 8 8 8 9 9 12 12 8 8 12 12 8 8 8 9 9 9 7 7 15 15 4 4 26 26 2 2 13 13 14 14 27 27 16 16 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">14 14 18 18 4 4 6 6 6 6 10 10 10 10 13 13 8 8 8 8 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">13 16 17 29 13 13 8 11 8 11 1 9 1 9 14 26 7 19 7 19 20 21 22 20 21 22 6 19 6 19 10 15 10 15 23 24 25 23 24 25 1 3 1 3 2 16 2 16 17 27 17 27 18 28 18 28 2 29 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">179.9699 -0.0086 0.0033 -180.0026 -179.9343 0.0308 179.9443 -0.0716 -0.022 179.9621 -0.0073 -179.9837 179.9547 -0.0216 -180.0619 -0.0258 0.0368 -179.9936 -179.9467 0.0229 -59.0465 -179.9431 59.1441 120.9372 0.0406 -120.8722 -0.0052 -179.9743 180.0 0.0308 -0.0423 179.9955 179.9524 -0.0098 -58.4574 -179.4231 59.661 121.548 0.5823 -120.3336 -179.9211 0.0544 0.043 -179.9815 -179.9142 0.0565 0.0523 -179.9771 0.0104 -179.9989 -179.9616 0.0292 -0.0082 -179.9991 -179.9987 0.0104 0.003 -179.9897 179.994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.641089"
                                 y3="-1.670615"
                                 z3="0.693972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.8622"
                                 y3="-1.556586"
                                 z3="0.344716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.405271"
                                 y3="0.530084"
                                 z3="0.079565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.977469"
                                 y3="0.524848"
                                 z3="-0.016893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.130878"
                                 y3="-2.414096"
                                 z3="1.142607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.986281"
                                 y3="1.782383"
                                 z3="-0.219381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.214073"
                                 y3="0.837562"
                                 z3="0.195093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.356676"
                                 y3="1.915522"
                                 z3="-0.158452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.660039"
                                 y3="-0.397875"
                                 z3="0.491256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.227697"
                                 y3="-0.636869"
                                 z3="0.454742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.109739"
                                 y3="2.926154"
                                 z3="-0.59212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.680065"
                                 y3="1.085256"
                                 z3="0.231509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.707088"
                                 y3="-0.531091"
                                 z3="0.217946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.144854"
                                 y3="-0.368798"
                                 z3="0.072057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.463252"
                                 y3="-1.514701"
                                 z3="0.851251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.01773"
                                 y3="0.640493"
                                 z3="-0.264645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.342933"
                                 y3="0.082673"
                                 z3="-0.20662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.204488"
                                 y3="-1.232111"
                                 z3="0.161272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.807006"
                                 y3="2.881149"
                                 z3="-0.388858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.618526"
                                 y3="3.157739"
                                 z3="0.206328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.675951"
                                 y3="3.843881"
                                 z3="-0.801143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.498466"
                                 y3="2.698128"
                                 z3="-1.48633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.934589"
                                 y3="1.882219"
                                 z3="0.949258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.275727"
                                 y3="0.203935"
                                 z3="0.518729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.056193"
                                 y3="1.409723"
                                 z3="-0.752595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.379346"
                                 y3="-1.55042"
                                 z3="0.517752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.770558"
                                 y3="1.653495"
                                 z3="-0.522979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.250242"
                                 y3="0.61662"
                                 z3="-0.416327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.862225"
                                 y3="-2.055301"
                                 z3="0.33889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C13H11N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.1579999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N3O2/c1-9-6-10(2)16(13(17)12(9)7-14)15-8-11-4-3-5-18-11/h3-6,8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,17,16,18,8,15,13,7,6,14,9,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,17.1/rA:29O1ONN2N1C3C3C3C3C3CCC3C3C2C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;;s6s7;s7;s1s3s9;s6;s7;s4;s2s13;s5s9;s14;s16;s2s17;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9504390 0.2086889 0.1714809</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            dictRef="x:label"
                            size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="202">1.13240 0.85925 0.96800 0.84439 1.26046 1.11593 1.04750 0.37492 0.25898 0.36781 1.13241 0.85922 0.96143 0.89241 1.03463 1.17208 1.21113 0.18452 0.33283 0.44520 1.15932 0.83084 0.83685 0.76028 0.91554 1.00761 1.11234 0.11182 0.16891 0.39118 1.15978 0.83021 0.89190 0.76154 0.83692 1.14670 0.92342 -0.04005 0.16898 0.29398 1.16035 0.82966 0.94518 0.74996 0.90860 0.98114 0.85344 0.18870 0.16788 0.21331 1.17445 0.81397 0.77603 0.26403 0.95126 0.82601 0.76600 -0.04543 -0.10670 0.14895 1.17443 0.81384 0.76579 0.37033 0.93043 0.91355 0.72920 -0.11207 -0.12434 0.16391 1.17423 0.81402 0.73944 0.56746 0.90891 0.92735 0.83625 0.05572 0.21049 0.25813 1.17417 0.81389 0.74328 0.45382 0.88892 0.90374 0.88594 -0.02645 -0.06795 0.23011 1.17444 0.81375 0.79007 0.21159 0.91252 0.82763 0.78872 0.04504 0.10336 0.15674 1.17415 0.81430 0.72624 0.70510 0.92809 0.88806 0.93448 0.17693 0.19145 0.23093 1.17413 0.81428 0.72196 0.73545 0.87561 0.94984 0.93246 0.14238 0.24803 0.21514 1.17437 0.81407 0.76973 0.57259 0.89751 0.94811 0.75636 0.00802 0.19859 0.20284 1.17443 0.81392 0.77479 0.35103 0.90459 0.77661 0.86498 -0.12850 -0.04333 0.19871 1.17450 0.81351 0.77917 0.30669 0.85450 0.90357 0.81675 0.21945 0.18456 0.19255 1.17432 0.81418 0.75475 0.50856 0.88974 0.94877 0.80557 0.04303 0.18612 0.23344 1.17434 0.81422 0.75701 0.47086 0.93431 0.89809 0.81064 0.12294 0.03082 0.24631 1.17445 0.81413 0.77885 0.44660 0.74826 0.96360 0.84194 0.06233 0.11687 0.21834 0.51502 0.24089 0.50312 0.24210 0.51145 0.25757 0.50312 0.24213 0.50643 0.24890 0.50816 0.22385 0.50635 0.24873 0.48953 0.19990 0.51460 0.20824 0.51581 0.21814 0.51769 0.21041</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1834 7.0582 -2.1443</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0343</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.0014 -106.6999 -107.2661</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-19.6252 4.6981 3.0330</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.6544 -6.0441 -6.6103 -19.6252 4.6981 3.0330</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">141.5575 36.7575 -55.6965 43.4575 63.1754 -45.7945 -1.0152 -0.6367 -38.4916 -23.5128</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5585.3749 -1414.7564 -257.5152 -292.0213 258.4099 -3.0316 180.3757 193.5629 168.4667 -1354.5348 -1193.5549 -294.8055 96.6298 117.2482 33.3089</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="-0.66707"
                                 y3="-1.729118"
                                 z3="0.713387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.897469"
                                 y3="-1.573154"
                                 z3="0.344236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.415548"
                                 y3="0.546414"
                                 z3="0.077577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.991898"
                                 y3="0.560649"
                                 z3="-0.025668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.159708"
                                 y3="-2.449325"
                                 z3="1.156477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.995332"
                                 y3="1.790481"
                                 z3="-0.22028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.244345"
                                 y3="0.855993"
                                 z3="0.1913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.377001"
                                 y3="1.934308"
                                 z3="-0.16312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.664655"
                                 y3="-0.389197"
                                 z3="0.490169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.218313"
                                 y3="-0.617635"
                                 z3="0.450497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.088055"
                                 y3="2.934064"
                                 z3="-0.594041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.738804"
                                 y3="1.08513"
                                 z3="0.233073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.724922"
                                 y3="-0.516886"
                                 z3="0.214681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.157702"
                                 y3="-0.390766"
                                 z3="0.077876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.469284"
                                 y3="-1.519797"
                                 z3="0.854559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.047223"
                                 y3="0.63196"
                                 z3="-0.262697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.374955"
                                 y3="0.081027"
                                 z3="-0.209664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.245053"
                                 y3="-1.252842"
                                 z3="0.160351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.802341"
                                 y3="2.912561"
                                 z3="-0.399577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.632056"
                                 y3="3.151973"
                                 z3="0.21324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.693371"
                                 y3="3.832569"
                                 z3="-0.79514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.512995"
                                 y3="2.691103"
                                 z3="-1.48705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.985559"
                                 y3="1.892099"
                                 z3="0.94797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.290055"
                                 y3="0.179424"
                                 z3="0.529059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.107643"
                                 y3="1.407825"
                                 z3="-0.758481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.323691"
                                 y3="-1.492898"
                                 z3="0.508023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.762558"
                                 y3="1.650045"
                                 z3="-0.517406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.308462"
                                 y3="0.59971"
                                 z3="-0.417194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.9497"
                                 y3="-2.062315"
                                 z3="0.328443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C13H11N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.1579999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N3O2/c1-9-6-10(2)16(13(17)12(9)7-14)15-8-11-4-3-5-18-11/h3-6,8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,17,16,18,8,15,13,7,6,14,9,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,17.1/rA:29O1ONN2N1C3C3C3C3C3CCC3C3C2C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;;s6s7;s7;s1s3s9;s6;s7;s4;s2s13;s5s9;s14;s16;s2s17;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.582097 0.000000 2.376040 4.813086 0.000000 2.922569 3.623850 1.411299 0.000000 3.593542 8.145276 4.914999 6.082471 0.000000 3.656100 5.964245 1.404482 2.345089 5.466689 0.000000 3.687509 7.545174 2.847958 4.252065 3.562946 2.469964 0.000000 4.136765 7.206155 2.414846 3.640784 4.912802 1.390310 1.428518 0.000000 2.415691 6.669672 2.470644 3.812961 2.631212 2.835907 1.405653 2.430680 0.000000 1.268217 5.205337 1.462365 2.549532 3.536284 2.509717 2.518644 2.869059 1.464809 0.000000 4.877488 6.089317 2.501838 2.668791 6.973059 1.506862 3.859703 2.534655 4.342631 3.870802 0.000000 4.972898 9.036816 4.359465 5.760466 3.698703 3.836226 1.512500 2.540903 2.557700 3.916700 5.072686 0.000000 2.727607 2.419184 2.393954 1.325207 6.264995 3.593454 5.155478 4.793418 4.400066 2.954384 3.981202 6.659320 0.000000 4.101699 1.419945 3.694106 2.367830 7.677599 4.700471 6.523303 6.008076 5.836936 4.397706 4.694774 8.034747 1.444812 0.000000 2.813565 7.384600 3.768055 5.000520 1.196604 4.270089 2.476871 3.762924 1.434735 2.458462 5.776507 2.963709 5.328700 6.767192 0.000000 5.362088 2.292013 4.476542 3.065335 8.880433 5.174102 7.309122 6.555659 6.830730 5.458571 4.744469 8.811663 2.634544 1.397572 7.897860 0.000000 6.374536 2.286063 5.816271 4.413058 9.958856 6.595673 8.663352 7.970548 8.083700 6.662966 6.175114 10.173119 3.722944 2.285056 9.050733 1.438476 0.000000 5.957003 1.397282 5.940251 4.627384 9.532753 6.953352 8.747458 8.267906 7.963551 6.500982 6.822120 10.254209 3.596652 2.259870 8.746019 2.272938 1.390321 0.000000 5.229078 8.097058 3.394570 4.479681 5.745744 2.134594 2.184943 1.092614 3.422311 3.961572 2.721328 2.736721 5.712663 6.830962 4.654404 7.220553 8.655738 9.078802 0.000000 5.075719 5.745164 2.811550 2.627075 7.431369 2.165639 4.505385 3.267840 4.846120 4.205960 1.103516 5.754856 3.828170 4.352954 6.249617 4.270871 5.666095 6.378474 3.496848 0.000000 5.762700 7.183024 3.411398 3.760011 7.435489 2.142842 4.042343 2.614853 4.833352 4.650967 1.101890 4.997116 5.077956 5.781823 6.251002 5.744616 7.158311 7.876500 2.334660 1.799111 0.000000 5.076696 5.743881 2.812462 2.627513 7.432792 2.165844 4.505784 3.267660 4.847175 4.207049 1.103520 5.754942 3.828296 4.352171 6.250869 4.269646 5.664174 6.376599 3.496153 1.765663 1.799167 0.000000 5.640708 9.554091 4.842876 6.200864 4.424191 4.158971 2.162843 2.835644 3.286409 4.553942 5.239182 1.105968 7.167389 8.501837 3.734816 9.200261 10.581131 10.732027 2.761099 5.803853 5.022622 6.066451 0.000000 5.004848 9.355014 4.909108 6.317910 2.929447 4.647758 2.180999 3.470535 2.686553 4.149766 5.992512 1.100813 7.056456 8.478990 2.511675 9.381707 10.691016 10.638413 3.810660 6.633792 6.019010 6.636913 1.789262 0.000000 5.632539 9.549569 4.843219 6.201541 4.409450 4.164995 2.162980 2.843949 3.279726 4.548736 5.249067 1.106053 7.164879 8.500020 3.722511 9.201050 10.580474 10.728546 2.776231 6.077042 5.036519 5.811126 1.778033 1.788855 0.000000 2.015218 2.580233 2.714596 2.147549 5.603830 4.085201 5.146315 5.088349 4.138282 2.689085 4.775517 6.593608 1.095278 2.182502 4.805561 3.539302 4.405117 3.944057 6.103764 4.705325 5.841864 4.705679 7.173450 6.821931 7.168004 0.000000 5.705717 3.339108 4.362176 3.017474 9.075738 4.769227 7.087275 6.156339 6.817828 5.557723 4.059778 8.553099 3.063251 2.210231 8.014345 1.087385 2.270758 3.329249 6.686234 3.548193 4.969492 3.547348 8.873301 9.230797 8.876782 4.108244 0.000000 7.440410 3.333767 6.742399 5.331105 11.016154 7.402846 9.575598 8.791073 9.072931 7.673797 6.811454 11.077029 4.759716 3.339675 10.085335 2.266741 1.087905 2.212769 9.399804 6.255644 7.721392 6.253476 11.449404 11.644640 11.449759 5.484795 2.755880 0.000000 6.636327 2.109781 6.883660 5.620065 10.150642 7.961068 9.647061 9.249247 8.776821 7.313166 7.891087 11.142693 4.500004 3.263757 9.449252 3.350818 2.283376 1.086291 10.093444 7.448449 8.952233 7.446392 11.644787 11.462885 11.639935 4.664380 4.390975 2.787662 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9328708 0.2055882 0.1688183</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= 193 193 193 193 193 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8515 NPrTT= 44367 LenC2= 7392 LenP2D= 24253.</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= 202 RedAO= T EigKep= 1.09D-03 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29.</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">-815.211939914648</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.285913996987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073974082339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.416390530735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130476533748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.801014712971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.615375817764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.242839521791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.441824808820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.499046267686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256206745895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.486832162461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012214105226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.544310363249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057478200789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.558243183993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013932820744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.558818988128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000575804135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.558884998301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066010173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.558897922776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012924475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.558949142064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051219289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.558948605395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000536670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.558949483491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000878096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.558949511147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.558949554579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.558949558610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.558949558849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.558949558877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.558949558887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-815.558949559</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.124935767522e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.272652081483e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.458840290843e+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=214522812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143444 IEndB=      143444 NGot=   939524096 MDV=   729183897</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183897 LenY=   729142652</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=  20503 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">1.25243549e+00 2.77690569e+00 -8.43630832e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024879465 -0.070488345 0.017375760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000692798 0.003325663 -0.000957518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017837548 0.016048831 -0.003024130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005387039 0.011588680 -0.002775976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050190886 -0.067950014 0.021993465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003204465 -0.007193794 0.001716753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000209386 0.007172211 -0.001918342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006450572 0.002404167 -0.000207586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004408075 -0.005944261 0.001319639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012788531 0.060055595 -0.015415732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015291842 0.006330772 -0.002785966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018159242 -0.001437022 0.001686742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019085777 -0.019825854 0.004025072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022694479 -0.012232956 0.004926182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043624425 0.059647001 -0.019274348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011453427 0.002826317 -0.001560520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004366560 0.008853275 -0.002108031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001526488 -0.010856052 0.003050740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001069179 0.002083656 -0.000642969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000215843 -0.001525127 0.000277486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005812449 -0.000866005 0.000656901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000240558 -0.001442317 0.000490828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000800876 0.003228149 0.001006657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002518141 -0.001859057 0.000324737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000475898 0.002189305 -0.002614854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000378454 0.012384745 -0.003345085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004522315 0.008061716 -0.001883049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010155942 0.002942551 -0.001518373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012207241 -0.007521829 0.001181516</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070488345</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017762276</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571164810025</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571576723636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411913612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571435206079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000141517557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571598546072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163339993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571603724793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005178721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571662473078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058748285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571661240264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001232814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571662867974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001627710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571662854103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571662906473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571662914045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571662914187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571662914232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571662914239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-815.571662914</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.117162209160e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.251802624824e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.448885256672e+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=214522812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143444 IEndB=      143444 NGot=   939524096 MDV=   729183897</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183897 LenY=   729142652</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1769.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 17:18:48 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.229646 -0.225860 -0.294704 0.026621 0.001782 0.431416 0.374930 -0.492009 0.000521 0.176145 -0.769728 -0.809296 -0.342168 0.312787 -0.245245 -0.358487 -0.259556 -0.165363 0.244095 0.254778 0.230979 0.254743 0.244672 0.267988 0.244922 0.310576 0.277155 0.266051 0.271903</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">1.13251 0.85917 0.97178 0.86973 1.26819 1.06499 1.04574 0.40381 0.26691 0.38366 1.13241 0.85924 0.96082 0.89346 1.02892 1.17519 1.20985 0.18360 0.33736 0.44424 1.15933 0.83086 0.83698 0.75819 0.91482 1.00723 1.10970 0.12210 0.14396 0.38730 1.15986 0.83016 0.89460 0.78899 0.81345 1.13840 0.92271 -0.02844 0.17780 0.30110 1.16045 0.82961 0.95227 0.77272 0.89628 0.96047 0.84469 0.20352 0.17824 0.22709 1.17447 0.81399 0.77570 0.28097 0.94704 0.82149 0.76525 -0.03979 -0.09275 0.15164 1.17447 0.81386 0.76443 0.39762 0.92175 0.90386 0.72472 -0.10679 -0.12011 0.16813 1.17426 0.81405 0.73989 0.57123 0.90168 0.92701 0.83190 0.04945 0.20666 0.25891 1.17423 0.81392 0.74329 0.47696 0.88348 0.89404 0.87472 -0.04332 -0.07567 0.23271 1.17450 0.81382 0.78618 0.24919 0.89751 0.81874 0.78186 0.05650 0.09259 0.16850 1.17418 0.81429 0.72745 0.70475 0.92418 0.88002 0.93507 0.16903 0.18878 0.23006 1.17417 0.81429 0.72219 0.73911 0.86195 0.94990 0.93062 0.14058 0.24138 0.21189 1.17437 0.81406 0.77131 0.56329 0.90313 0.94713 0.75126 0.00701 0.19224 0.20562 1.17443 0.81395 0.77296 0.35948 0.90241 0.77082 0.86651 -0.12649 -0.04118 0.20157 1.17457 0.81358 0.78218 0.34231 0.83843 0.88893 0.80235 0.21646 0.17275 0.19723 1.17436 0.81419 0.75535 0.51910 0.88681 0.94120 0.79670 0.04238 0.18193 0.23354 1.17437 0.81424 0.75657 0.48263 0.93071 0.89080 0.80548 0.11686 0.02885 0.24732 1.17448 0.81415 0.77790 0.46024 0.74685 0.95221 0.83450 0.06158 0.11050 0.21972 0.51354 0.24508 0.50369 0.24085 0.51087 0.26740 0.50370 0.24085 0.50509 0.25356 0.50794 0.22588 0.50496 0.25314 0.49430 0.17982 0.50906 0.22012 0.50962 0.23106 0.50899 0.22362</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.266479 -0.225090 -0.270468 0.001368 -0.025353 0.401982 0.358054 -0.475042 0.025634 0.160607 -0.747817 -0.786081 -0.329412 0.305545 -0.228783 -0.345557 -0.247850 -0.152124 0.241377 0.255452 0.221735 0.255457 0.241350 0.266175 0.241903 0.325882 0.270821 0.259328 0.267387</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.43308655e+00 2.86993038e+00 -8.83979308e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.6425 7.2946 -2.2469</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.4574</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.8510 -107.8257 -107.9564</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-20.6983 4.9012 3.3239</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.6933 -7.2813 -7.4120 -20.6983 4.9012 3.3239</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">159.8627 38.7686 -56.8048 43.9088 61.2634 -46.3783 -0.4991 0.0959 -39.0038 -23.4945</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5580.0361 -1450.0774 -262.1630 -320.9486 264.9051 -7.3997 186.8442 198.5729 172.6424 -1373.0365 -1216.0130 -301.1105 97.9483 119.8799 33.4866</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-815.5716629</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.881E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.71E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.9241204,-5.4134664,-5.510654,-15.3886866,3.643929,2.4712047</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H11N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4330865 2.8699304 -0.8839793</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="-0.66707011"
                        y3="-1.72911822"
                        z3="0.71338744">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000020895 -0.000097020 0.000045885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000043373 -0.000000489 0.000013976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000620734 -0.000361101 0.000208128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000394895 0.000057760 -0.000075808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000037462 -0.000009947 -0.000003785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000042009 0.000456492 -0.000123706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000222184 -0.000337832 0.000113520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000227912 0.000192357 -0.000059673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000397893 0.000193529 -0.000045694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000728509 0.000149154 -0.000141628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000181090 -0.000300062 0.000099262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000337355 0.000047742 -0.000019497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000343715 -0.000081614 0.000027912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000135852 -0.000108577 0.000032350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000049781 -0.000052439 0.000025601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000151267 0.000043124 -0.000007860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000135325 -0.000047304 0.000015931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000055924 0.000043027 -0.000021585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000047552 -0.000011963 0.000008358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000053930 0.000048659 -0.000004362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000554 0.000041478 -0.000010501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000053854 0.000041131 -0.000028018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000068816 0.000021872 0.000025670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000087613 -0.000019152 0.000017669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000079568 -0.000017487 -0.000038058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000084018 0.000059723 -0.000028071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003131 0.000076714 -0.000021825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000048903 0.000072082 -0.000022286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000062059 -0.000099860 0.000018097</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.89746906"
                        y3="-1.57315431"
                        z3="0.34423585"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.41554803"
                        y3="0.5464143"
                        z3="0.07757688"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.99189769"
                        y3="0.56064881"
                        z3="-0.0256679"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.15970808"
                        y3="-2.44932517"
                        z3="1.15647723"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.99533233"
                        y3="1.79048072"
                        z3="-0.2202795"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.24434502"
                        y3="0.85599327"
                        z3="0.19130027"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.37700087"
                        y3="1.93430795"
                        z3="-0.16312046"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.66465518"
                        y3="-0.38919693"
                        z3="0.49016921"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.21831261"
                        y3="-0.61763484"
                        z3="0.45049686"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.08805483"
                        y3="2.93406376"
                        z3="-0.59404068"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.73880386"
                        y3="1.08512999"
                        z3="0.23307273"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.72492154"
                        y3="-0.51688637"
                        z3="0.21468093"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.15770159"
                        y3="-0.39076648"
                        z3="0.07787616"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.46928376"
                        y3="-1.51979743"
                        z3="0.85455946"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.04722254"
                        y3="0.6319604"
                        z3="-0.26269674"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.37495456"
                        y3="0.08102744"
                        z3="-0.20966424"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.24505297"
                        y3="-1.25284191"
                        z3="0.16035082"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.80234054"
                        y3="2.91256095"
                        z3="-0.39957743"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6320563"
                        y3="3.15197283"
                        z3="0.21324002"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.69337087"
                        y3="3.83256917"
                        z3="-0.79514044"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.51299473"
                        y3="2.69110324"
                        z3="-1.48705048"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.98555865"
                        y3="1.89209889"
                        z3="0.94797025"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.290055"
                        y3="0.17942404"
                        z3="0.52905946"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.10764274"
                        y3="1.40782483"
                        z3="-0.758481"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.32369081"
                        y3="-1.49289797"
                        z3="0.50802252"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.76255808"
                        y3="1.65004476"
                        z3="-0.51740611"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.30846205"
                        y3="0.59970987"
                        z3="-0.41719432"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.94969955"
                        y3="-2.06231459"
                        z3="0.32844321"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.1579999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11N3O2/c1-9-6-10(2)16(13(17)12(9)7-14)15-8-11-4-3-5-18-11/h3-6,8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,17,16,18,8,15,13,7,6,14,9,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,17.1/rA:29O1ONN2N1C3C3C3C3C3CCC3C3C2C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;;s6s7;s7;s1s3s9;s6;s7;s4;s2s13;s5s9;s14;s16;s2s17;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265000</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-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H11N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.66707"
                        y3="-1.72912"
                        z3="0.71339"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.89747"
                        y3="-1.57315"
                        z3="0.34424"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.41555"
                        y3="0.54641"
                        z3="0.07758"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.9919"
                        y3="0.56065"
                        z3="-0.02567"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.15971"
                        y3="-2.44932"
                        z3="1.15648"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.99533"
                        y3="1.79048"
                        z3="-0.22028"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.24435"
                        y3="0.85599"
                        z3="0.1913"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3770"
                        y3="1.93431"
                        z3="-0.16312"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.66466"
                        y3="-0.3892"
                        z3="0.49017"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.21831"
                        y3="-0.61764"
                        z3="0.4505"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.08806"
                        y3="2.93406"
                        z3="-0.59404"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.7388"
                        y3="1.08513"
                        z3="0.23307"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.72492"
                        y3="-0.51689"
                        z3="0.21468"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.1577"
                        y3="-0.39077"
                        z3="0.07788"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.46928"
                        y3="-1.5198"
                        z3="0.85456"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.04722"
                        y3="0.63196"
                        z3="-0.2627"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.37495"
                        y3="0.08103"
                        z3="-0.20966"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.24505"
                        y3="-1.25284"
                        z3="0.16035"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.80234"
                        y3="2.91256"
                        z3="-0.39958"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.63206"
                        y3="3.15197"
                        z3="0.21324"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.69337"
                        y3="3.83257"
                        z3="-0.79514"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.5130"
                        y3="2.6911"
                        z3="-1.48705"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.98556"
                        y3="1.8921"
                        z3="0.94797"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.29005"
                        y3="0.17942"
                        z3="0.52906"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.10764"
                        y3="1.40783"
                        z3="-0.75848"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.32369"
                        y3="-1.4929"
                        z3="0.50802"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.76256"
                        y3="1.65005"
                        z3="-0.51741"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.30846"
                        y3="0.59971"
                        z3="-0.41719"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.9497"
                        y3="-2.06231"
                        z3="0.32844"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C13H11N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.1579999999999</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/C13H11N3O2/c1-9-6-10(2)16(13(17)12(9)7-14)15-8-11-4-3-5-18-11/h3-6,8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,17,16,18,8,15,13,7,6,14,9,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,17.1/rA:29O1ONN2N1C3C3C3C3C3CCC3C3C2C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;;s6s7;s7;s1s3s9;s6;s7;s4;s2s13;s5s9;s14;s16;s2s17;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;/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-29226.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=000265000-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=3GB</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">000265000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000681 0.000169 0.018080 0.003830</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 YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.366253e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1175.6294847217</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-0.66707"
                                 y3="-1.729118"
                                 z3="0.713387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.897469"
                                 y3="-1.573154"
                                 z3="0.344236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.415548"
                                 y3="0.546414"
                                 z3="0.077577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.991898"
                                 y3="0.560649"
                                 z3="-0.025668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.159708"
                                 y3="-2.449325"
                                 z3="1.156477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.995332"
                                 y3="1.790481"
                                 z3="-0.22028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.244345"
                                 y3="0.855993"
                                 z3="0.1913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.377001"
                                 y3="1.934308"
                                 z3="-0.16312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.664655"
                                 y3="-0.389197"
                                 z3="0.490169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.218313"
                                 y3="-0.617635"
                                 z3="0.450497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.088055"
                                 y3="2.934064"
                                 z3="-0.594041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.738804"
                                 y3="1.08513"
                                 z3="0.233073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.724922"
                                 y3="-0.516886"
                                 z3="0.214681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.157702"
                                 y3="-0.390766"
                                 z3="0.077876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.469284"
                                 y3="-1.519797"
                                 z3="0.854559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.047223"
                                 y3="0.63196"
                                 z3="-0.262697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.374955"
                                 y3="0.081027"
                                 z3="-0.209664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.245053"
                                 y3="-1.252842"
                                 z3="0.160351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.802341"
                                 y3="2.912561"
                                 z3="-0.399577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.632056"
                                 y3="3.151973"
                                 z3="0.21324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.693371"
                                 y3="3.832569"
                                 z3="-0.79514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.512995"
                                 y3="2.691103"
                                 z3="-1.48705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.985559"
                                 y3="1.892099"
                                 z3="0.94797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.290055"
                                 y3="0.179424"
                                 z3="0.529059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.107643"
                                 y3="1.407825"
                                 z3="-0.758481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.323691"
                                 y3="-1.492898"
                                 z3="0.508023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.762558"
                                 y3="1.650045"
                                 z3="-0.517406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.308462"
                                 y3="0.59971"
                                 z3="-0.417194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.9497"
                                 y3="-2.062315"
                                 z3="0.328443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C13H11N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.1579999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N3O2/c1-9-6-10(2)16(13(17)12(9)7-14)15-8-11-4-3-5-18-11/h3-6,8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,17,16,18,8,15,13,7,6,14,9,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,17.1/rA:29O1ONN2N1C3C3C3C3C3CCC3C3C2C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;;s6s7;s7;s1s3s9;s6;s7;s4;s2s13;s5s9;s14;s16;s2s17;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.582097 0.000000 2.376039 4.813085 0.000000 2.922569 3.623850 1.411300 0.000000 3.593542 8.145275 4.914999 6.082471 0.000000 3.656100 5.964245 1.404482 2.345089 5.466689 0.000000 3.687509 7.545174 2.847958 4.252065 3.562946 2.469965 0.000000 4.136764 7.206155 2.414846 3.640785 4.912802 1.390310 1.428518 0.000000 2.415690 6.669672 2.470644 3.812961 2.631212 2.835908 1.405653 2.430680 0.000000 1.268217 5.205337 1.462365 2.549533 3.536283 2.509718 2.518644 2.869059 1.464808 0.000000 4.877488 6.089317 2.501838 2.668791 6.973059 1.506861 3.859703 2.534656 4.342631 3.870802 0.000000 4.972898 9.036816 4.359465 5.760466 3.698702 3.836226 1.512500 2.540903 2.557701 3.916700 5.072686 0.000000 2.727607 2.419183 2.393954 1.325207 6.264996 3.593455 5.155478 4.793418 4.400066 2.954385 3.981202 6.659320 0.000000 4.101700 1.419945 3.694106 2.367830 7.677600 4.700471 6.523303 6.008077 5.836937 4.397707 4.694774 8.034747 1.444812 0.000000 2.813565 7.384601 3.768054 5.000520 1.196604 4.270089 2.476871 3.762924 1.434735 2.458461 5.776507 2.963709 5.328701 6.767192 0.000000 5.362088 2.292013 4.476542 3.065335 8.880433 5.174102 7.309122 6.555660 6.830730 5.458571 4.744470 8.811664 2.634543 1.397571 7.897860 0.000000 6.374536 2.286063 5.816272 4.413058 9.958856 6.595673 8.663353 7.970548 8.083700 6.662967 6.175115 10.173119 3.722944 2.285056 9.050733 1.438476 0.000000 5.957003 1.397282 5.940251 4.627384 9.532752 6.953352 8.747458 8.267906 7.963551 6.500982 6.822121 10.254209 3.596652 2.259870 8.746020 2.272938 1.390321 0.000000 5.229078 8.097058 3.394570 4.479682 5.745744 2.134594 2.184943 1.092614 3.422311 3.961572 2.721328 2.736720 5.712664 6.830962 4.654403 7.220554 8.655739 9.078802 0.000000 5.075719 5.745164 2.811551 2.627075 7.431368 2.165639 4.505385 3.267840 4.846120 4.205960 1.103516 5.754856 3.828170 4.352954 6.249617 4.270872 5.666096 6.378474 3.496848 0.000000 5.762700 7.183024 3.411398 3.760011 7.435489 2.142841 4.042343 2.614853 4.833352 4.650967 1.101889 4.997116 5.077956 5.781823 6.251002 5.744617 7.158312 7.876500 2.334660 1.799110 0.000000 5.076695 5.743880 2.812462 2.627512 7.432791 2.165843 4.505784 3.267661 4.847175 4.207049 1.103520 5.754943 3.828296 4.352170 6.250869 4.269646 5.664174 6.376598 3.496154 1.765662 1.799167 0.000000 5.640708 9.554091 4.842876 6.200865 4.424191 4.158972 2.162843 2.835644 3.286410 4.553942 5.239183 1.105968 7.167390 8.501837 3.734816 9.200262 10.581132 10.732028 2.761099 5.803853 5.022622 6.066451 0.000000 5.004848 9.355014 4.909107 6.317910 2.929447 4.647759 2.180999 3.470535 2.686553 4.149766 5.992512 1.100813 7.056457 8.478991 2.511675 9.381707 10.691016 10.638413 3.810659 6.633791 6.019009 6.636913 1.789262 0.000000 5.632539 9.549569 4.843220 6.201542 4.409450 4.164996 2.162980 2.843949 3.279726 4.548737 5.249068 1.106053 7.164880 8.500021 3.722511 9.201051 10.580475 10.728547 2.776231 6.077042 5.036519 5.811126 1.778033 1.788855 0.000000 2.015218 2.580233 2.714596 2.147549 5.603830 4.085201 5.146315 5.088349 4.138282 2.689085 4.775517 6.593608 1.095279 2.182503 4.805561 3.539302 4.405117 3.944057 6.103765 4.705325 5.841864 4.705678 7.173451 6.821931 7.168004 0.000000 5.705716 3.339108 4.362176 3.017474 9.075738 4.769227 7.087275 6.156339 6.817828 5.557723 4.059778 8.553099 3.063250 2.210231 8.014345 1.087386 2.270759 3.329249 6.686234 3.548193 4.969492 3.547347 8.873301 9.230797 8.876782 4.108244 0.000000 7.440410 3.333767 6.742399 5.331104 11.016154 7.402845 9.575598 8.791073 9.072931 7.673797 6.811455 11.077029 4.759715 3.339674 10.085335 2.266740 1.087904 2.212769 9.399804 6.255644 7.721391 6.253475 11.449404 11.644640 11.449759 5.484795 2.755880 0.000000 6.636328 2.109782 6.883661 5.620065 10.150643 7.961068 9.647061 9.249247 8.776821 7.313167 7.891088 11.142694 4.500005 3.263757 9.449253 3.350818 2.283376 1.086291 10.093445 7.448450 8.952234 7.446392 11.644788 11.462885 11.639936 4.664380 4.390976 2.787662 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H11N3O2</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="0.609121"
                                 y3="-1.894928"
                                 z3="-0.001298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.947035"
                                 y3="-1.408048"
                                 z3="0.001548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.481267"
                                 y3="0.477669"
                                 z3="-0.001414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.925362"
                                 y3="0.592394"
                                 z3="-0.001869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.062557"
                                 y3="-2.888572"
                                 z3="-0.000989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.128593"
                                 y3="1.724079"
                                 z3="-0.000381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.326699"
                                 y3="0.597557"
                                 z3="0.001357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.517966"
                                 y3="1.775102"
                                 z3="0.001348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.679442"
                                 y3="-0.650208"
                                 z3="-0.000351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.220752"
                                 y3="-0.783946"
                                 z3="-0.001207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.283538"
                                 y3="2.971681"
                                 z3="-0.001565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.833485"
                                 y3="0.728893"
                                 z3="0.003294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.716949"
                                 y3="-0.470415"
                                 z3="-0.001552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.142903"
                                 y3="-0.237744"
                                 z3="-0.000686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.422631"
                                 y3="-1.877455"
                                 z3="-0.000551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.976817"
                                 y3="0.88377"
                                 z3="-0.001004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.334596"
                                 y3="0.408751"
                                 z3="0.001323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.27726"
                                 y3="-0.980386"
                                 z3="0.002777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.996413"
                                 y3="2.757391"
                                 z3="0.002231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.376936"
                                 y3="3.005045"
                                 z3="-0.884972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.937673"
                                 y3="3.858398"
                                 z3="-0.001576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.378431"
                                 y3="3.006058"
                                 z3="0.88069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.171824"
                                 y3="1.3033"
                                 z3="-0.879173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.336076"
                                 y3="-0.250434"
                                 z3="-0.007168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.171418"
                                 y3="1.283257"
                                 z3="0.898747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.368775"
                                 y3="-1.50888"
                                 z3="-0.00133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.636746"
                                 y3="1.916609"
                                 z3="-0.002574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.239925"
                                 y3="1.012005"
                                 z3="0.001723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.02598"
                                 y3="-1.767435"
                                 z3="0.004499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C13H11N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.1579999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N3O2/c1-9-6-10(2)16(13(17)12(9)7-14)15-8-11-4-3-5-18-11/h3-6,8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,17,16,18,8,15,13,7,6,14,9,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,17.1/rA:29O1ONN2N1C3C3C3C3C3CCC3C3C2C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;;s6s7;s7;s1s3s9;s6;s7;s4;s2s13;s5s9;s14;s16;s2s17;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9328709 0.2055882 0.1688183</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= 8515 NPrTT= 44367 LenC2= 7392 LenP2D= 24253.</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= 202 RedAO= T EigKep= 1.09D-03 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 193 193 193 193 194 MxSgAt= 29 MxSgA2= 29.</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">-815.225881019433</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.277498493019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051617473586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.412381672110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134883179091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.559043283845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.853338388265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.267167163688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.708123879843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.503727071777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236559908089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.494233529163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009493542614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.555661316391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061427787228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.570646778512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014985462121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571426310984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000779532472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571532427809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106116825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571548451538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016023730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571646842817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098391279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571643583444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003259373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571647301512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003718068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571647357461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571647394737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571647403584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571647404191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571647404294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571647404317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-815.571647404327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-815.571647404</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.117163457868e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.251802942744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.448885464831e+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=214523144.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143776 IEndB=      143776 NGot=   402653184 MDV=   192312653</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312653 LenY=   192271408</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=  20503 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652688 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=214388143.</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= 20503 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 1.21D+03 2.83D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 2.92D+02 3.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 2.22D+00 1.59D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 1.88D-03 5.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 3.13D-07 5.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 3.44D-11 5.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 2.00D-15 4.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 439 with 90 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 204.64 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">348.430 -3.830 191.399 0.010 0.003 74.091</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">642.528 -1.535 453.409 -0.006 0.035 114.776</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">PT1627.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 17:25:41 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.84799 -18.75220 -14.11116 -14.05509 -14.00962 -10.02507 -9.98828 -9.97985 -9.97607 -9.96211 -9.96202 -9.95447 -9.94500 -9.93053 -9.93030 -9.92881 -9.91804 -9.91340 -1.03690 -0.98719 -0.93658 -0.84000 -0.82903 -0.77866 -0.75029 -0.73569 -0.71110 -0.68004 -0.66437 -0.61919 -0.59744 -0.56943 -0.55651 -0.52563 -0.51297 -0.50319 -0.47181 -0.46174 -0.44077 -0.42864 -0.41625 -0.41375 -0.39657 -0.39300 -0.38820 -0.38321 -0.38056 -0.38011 -0.37150 -0.35340 -0.34842 -0.34506 -0.33809 -0.31213 -0.30457 -0.29665 -0.29142 -0.27197 -0.26664 -0.26392 -0.22350 -0.21495 -0.20373</array>
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                     <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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.266442 -0.225101 -0.270388 0.001300 -0.025368 0.401997 0.358127 -0.475028 0.025557 0.160498 -0.747855 -0.786101 -0.329366 0.305570 -0.228707 -0.345621 -0.247922 -0.152061 0.241323 0.255448 0.221733 0.255463 0.241344 0.266166 0.241905 0.325916 0.270887 0.259343 0.267383</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.266442 -0.225101 -0.270388 0.001300 -0.025368 0.401997 0.358127 -0.233705 0.025557 0.160498 -0.015212 -0.036686 -0.003450 0.305570 -0.228707 -0.074734 0.011421 0.115322</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.27719846e+00 3.07250481e+00 2.81224958e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.48429988e+02 -3.82998024e+00 1.91399204e+02 1.02325865e-02 3.45825397e-03 7.40912701e+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">-44.6765 -10.2877 -5.5806 -4.9323 -0.0004 0.0004 0.0005 24.3173 39.8940</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">-44.6685 23.8378 39.8601 63.8778 79.6548 104.6755 131.4377 166.9924 182.8908 212.9959 219.0756 242.6478 252.5512 276.7524 291.2966 359.5301 400.9476 407.7261 425.8319 460.9617 486.5421 509.3381 578.4117 586.1904 594.7104 614.7637 642.0989 652.2070 686.1547 742.9302 758.0460 771.4182 827.3983 845.1888 868.8085 871.9681 892.1128 921.2153 956.5104 989.6014 1009.3856 1017.4288 1036.8749 1040.0127 1047.4099 1055.1986 1059.2370 1122.2357 1139.5686 1174.7803 1213.4465 1229.3515 1236.5972 1325.1751 1366.3234 1372.4381 1397.9330 1401.5354 1405.9241 1447.8283 1458.6290 1462.3788 1469.7262 1471.3299 1529.3370 1545.8992 1566.7140 1579.2206 1631.2134 2174.9667 2986.0145 3002.3249 3062.8767 3086.4841 3111.6018 3111.9809 3135.2745 3169.8066 3225.9279 3243.9956 3270.4622</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">1.0264 4.7319 5.5892 5.7716 5.5033 5.1238 8.5433 3.9682 2.1596 5.8176 1.4496 4.4624 5.3887 3.6892 2.9022 6.4003 6.6837 6.0339 5.6376 9.1529 5.8369 6.9171 6.0755 3.0430 4.7242 4.0681 4.1868 4.5518 6.5792 1.2625 8.7082 5.0875 1.3288 1.2477 7.6642 6.5981 1.3811 3.4615 2.0713 1.4305 1.6246 2.6964 1.8392 1.5721 1.5369 2.8759 3.2928 3.9628 1.8389 2.4930 3.3950 2.3586 1.5239 2.3306 4.4997 2.6126 1.4206 2.1526 1.2500 1.0468 1.1802 3.7837 1.0467 1.3200 7.6043 5.2328 7.4771 7.2896 7.0264 12.6310 1.0384 1.0362 1.0969 1.0965 1.0986 1.1011 1.0914 1.0923 1.0916 1.0995 1.1080</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0012 0.0016 0.0052 0.0139 0.0206 0.0331 0.0870 0.0652 0.0426 0.1555 0.0410 0.1548 0.2025 0.1665 0.1451 0.4874 0.6331 0.5910 0.6023 1.1459 0.8141 1.0573 1.1976 0.6161 0.9844 0.9059 1.0170 1.1408 1.8250 0.4106 2.9483 1.7838 0.5360 0.5251 3.4085 2.9558 0.6476 1.7308 1.1165 0.8254 0.9753 1.6445 1.1650 1.0019 0.9934 1.8867 2.1767 2.9405 1.4070 2.0272 2.9453 2.1002 1.3729 2.4114 4.9492 2.8994 1.6356 2.4913 1.4558 1.2929 1.4794 4.7674 1.3321 1.6836 10.4789 7.3679 10.8134 10.7112 11.0155 35.2041 5.4549 5.5032 6.0628 6.1544 6.2672 6.2830 6.3211 6.4666 6.6928 6.8174 6.9822</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.6628 0.0087 2.6407 0.4975 0.2071 0.0000 4.3335 1.3848 1.0240 1.2248 5.8030 4.1413 0.6546 19.5752 2.1775 3.6213 0.1665 1.4278 10.7065 1.8381 0.1816 9.6415 6.3421 9.0553 2.3898 4.1069 2.1631 2.5842 7.5065 86.0903 4.3385 20.3110 17.8996 20.6559 14.4394 5.4202 0.0802 2.5971 0.3107 24.5853 25.6237 2.7692 16.0010 8.8492 11.0397 65.1390 12.6968 4.6873 5.2527 8.2353 53.2319 5.1382 19.7367 63.6766 27.2965 0.2725 83.6616 7.2515 20.6430 14.8394 30.3451 128.1357 15.8167 3.5459 4.1754 44.2978 230.7260 78.6624 274.7872 41.0897 10.6698 11.6951 10.8426 6.8584 7.7414 24.0485 5.3375 5.1972 5.5038 0.2660 0.1000</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.47" size="3">-0.000010354 0.000003196 0.000000672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000048399 0.000044900 0.000001799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000017647 0.000043812 -0.000019286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000037483 0.000030409 -0.000028294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000065615 0.000013936 0.000028232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000106648 -0.000026312 0.000013040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000039467 -0.000004837 -0.000038122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000079627 0.000051965 -0.000023668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000012435 0.000073186 -0.000021363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000054991 0.000083589 -0.000027749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000057695 -0.000094105 0.000017139</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.897469"
                        y3="-1.573154"
                        z3="0.344236"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.415548"
                        y3="0.546414"
                        z3="0.077577"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.991898"
                        y3="0.560649"
                        z3="-0.025668"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.159708"
                        y3="-2.449325"
                        z3="1.156477"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.995332"
                        y3="1.790481"
                        z3="-0.22028"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.244345"
                        y3="0.855993"
                        z3="0.1913"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.377001"
                        y3="1.934308"
                        z3="-0.16312"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.664655"
                        y3="-0.389197"
                        z3="0.490169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.218313"
                        y3="-0.617635"
                        z3="0.450497"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.088055"
                        y3="2.934064"
                        z3="-0.594041"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.738804"
                        y3="1.08513"
                        z3="0.233073"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.724922"
                        y3="-0.516886"
                        z3="0.214681"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.157702"
                        y3="-0.390766"
                        z3="0.077876"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.469284"
                        y3="-1.519797"
                        z3="0.854559"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.047223"
                        y3="0.63196"
                        z3="-0.262697"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.374955"
                        y3="0.081027"
                        z3="-0.209664"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.245053"
                        y3="-1.252842"
                        z3="0.160351"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.802341"
                        y3="2.912561"
                        z3="-0.399577"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.632056"
                        y3="3.151973"
                        z3="0.21324"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.693371"
                        y3="3.832569"
                        z3="-0.79514"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.512995"
                        y3="2.691103"
                        z3="-1.48705"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.985559"
                        y3="1.892099"
                        z3="0.94797"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.290055"
                        y3="0.179424"
                        z3="0.529059"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.107643"
                        y3="1.407825"
                        z3="-0.758481"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.323691"
                        y3="-1.492898"
                        z3="0.508023"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.762558"
                        y3="1.650045"
                        z3="-0.517406"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.308462"
                        y3="0.59971"
                        z3="-0.417194"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.9497"
                        y3="-2.062315"
                        z3="0.328443"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.1579999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11N3O2/c1-9-6-10(2)16(13(17)12(9)7-14)15-8-11-4-3-5-18-11/h3-6,8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,17,16,18,8,15,13,7,6,14,9,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2,17.1/rA:29O1ONN2N1C3C3C3C3C3CCC3C3C2C3C3C3HHHHHHHHHHH/rB:;;s3;;s3;;s6s7;s7;s1s3s9;s6;s7;s4;s2s13;s5s9;s14;s16;s2s17;s8;s11;s11;s11;s12;s12;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
