<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240298</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.38349"
                        y3="-1.72268"
                        z3="1.00879"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.71027"
                        y3="1.70707"
                        z3="0.02143"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.67007"
                        y3="-2.50693"
                        z3="-1.31598"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.78393"
                        y3="-0.15345"
                        z3="0.04878"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.33855"
                        y3="-0.46754"
                        z3="-0.7593"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.41148"
                        y3="0.49594"
                        z3="1.22999"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.82306"
                        y3="1.33244"
                        z3="0.10658"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.59152"
                        y3="-0.93658"
                        z3="0.11493"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.71598"
                        y3="-0.8068"
                        z3="-1.14106"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.50951"
                        y3="0.64043"
                        z3="0.12073"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.93249"
                        y3="-0.66185"
                        z3="-0.27158"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.04407"
                        y3="0.78634"
                        z3="-0.16725"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.76215"
                        y3="-1.40862"
                        z3="-0.84293"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.39214"
                        y3="1.54092"
                        z3="0.67587"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.2386"
                        y3="-1.06797"
                        z3="-0.10788"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.73569"
                        y3="1.12634"
                        z3="0.84469"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.14782"
                        y3="-0.14462"
                        z3="0.46362"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.91851"
                        y3="0.45035"
                        z3="2.20557"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.49491"
                        y3="0.36468"
                        z3="1.31963"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.47597"
                        y3="1.81787"
                        z3="-0.62563"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.89464"
                        y3="1.90027"
                        z3="0.26212"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.11383"
                        y3="-0.04062"
                        z3="-1.84715"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.72336"
                        y3="-1.78804"
                        z3="-1.68338"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.07286"
                        y3="2.53924"
                        z3="0.97837"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5668"
                        y3="-2.0655"
                        z3="-0.40448"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.4511"
                        y3="1.82396"
                        z3="1.28396"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.18729"
                        y3="-0.44714"
                        z3="0.60378"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C12H10N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.13999999999993</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/C12H10N2O3/c15-10(13-5-6-13)7-14-11(16)8-3-1-2-4-9(8)12(14)17/h1-4H,5-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,6,7,9,10,11,8,12,13,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:27O1O1O1NNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4s6;s1s4;s5s8;;s10;s2s5s10;s3s5s11;s10;s11;s14;s15s16;s6;s6;s7;s7;s9;s9;s14;s15;s16;s17;/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-27079.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=000240298.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">000240298</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 15.9949146 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 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="27">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 12 13 6 7 8 9 12 13 7 18 19 20 21 9 22 23 11 12 14 13 15 16 24 17 25 17 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.2084 1.2051 1.1994 1.4869 1.4875 1.4281 1.4691 1.4384 1.4506 1.5192 1.094 1.095 1.0946 1.0994 1.5365 1.1153 1.1212 1.4243 1.5006 1.3777 1.5013 1.3775 1.4162 1.0909 1.4163 1.0912 1.3894 1.0915 1.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">6 7 9 9 12 4 4 7 7 18 4 4 6 6 20 1 1 4 5 5 5 8 8 22 11 11 12 10 10 13 2 2 5 3 3 5 10 10 16 11 11 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">8 8 12 13 13 18 19 18 19 19 20 21 20 21 21 4 9 9 8 22 23 22 23 23 12 14 14 13 15 15 5 10 10 5 11 11 16 24 24 17 25 25 17 26 26 16 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">123.7178 124.6057 123.8948 123.1387 112.7933 120.003 115.4844 120.5203 120.6472 111.5824 115.6392 119.949 120.519 120.4556 111.6741 122.326 124.1597 113.0534 109.9596 109.8978 109.5108 111.8556 108.5253 107.0172 109.0292 121.2206 129.7488 109.1547 121.2237 129.6215 124.3267 130.9586 104.7146 123.9572 131.7174 104.2932 117.677 121.4911 120.8318 117.6734 121.4912 120.8353 121.0993 118.8612 120.0395 121.106 118.845 120.0489</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">8 8 8 8 6 6 7 7 12 12 12 13 13 13 9 9 13 13 9 9 12 12 18 18 19 19 1 1 1 4 4 4 12 12 14 14 11 11 14 14 11 11 12 12 10 10 15 15 10 10 13 13 10 10 24 24 11 11 25 25 14 14 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 6 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">18 19 20 21 1 9 1 9 8 22 23 8 22 23 2 10 2 10 3 11 3 11 20 21 20 21 5 22 23 5 22 23 13 15 13 15 2 5 2 5 16 24 16 24 3 5 3 5 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">4.6305 -133.5939 135.1961 -3.3365 41.343 -146.1483 117.5709 -69.9204 -67.2584 56.291 173.5782 107.609 -128.8416 -11.5544 -3.462 176.6099 -178.8012 1.2707 5.5386 -176.3137 -179.0815 -0.9338 -147.5045 0.057 0.2343 147.7957 -59.4716 178.1301 60.2932 128.1795 5.7812 -112.0557 0.5782 -179.5027 -179.8132 0.106 178.9711 -1.1075 -0.5936 179.3278 -0.0696 -179.9689 179.4492 -0.4501 178.1256 0.184 -1.7847 -179.7263 -0.05 179.8383 179.8509 -0.2608 -0.0173 -179.9164 179.8827 -0.0164 -0.0369 179.8894 -179.926 0.0004 0.072 -179.8535 179.9699 0.0444</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">151</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7503 NPrTT= 39168 LenC2= 6765 LenP2D= 22800.</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= 190 RedAO= T EigKep= 6.53D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 11 out of a maximum of 151</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="75">0.00349 0.00641 0.00866 0.01003 0.01082 0.01190 0.01613 0.01697 0.01717 0.01858 0.01984 0.02063 0.02066 0.02125 0.02198 0.02221 0.02322 0.03402 0.03701 0.03758 0.04314 0.04802 0.05857 0.06500 0.09669 0.10482 0.10909 0.12258 0.13371 0.15668 0.16000 0.16000 0.16005 0.16111 0.17855 0.21998 0.22341 0.22664 0.23338 0.24526 0.24870 0.24964 0.25019 0.25141 0.26068 0.26945 0.27232 0.29666 0.30580 0.30978 0.31484 0.32033 0.32508 0.32707 0.33792 0.34242 0.34292 0.34368 0.34613 0.34632 0.34676 0.34709 0.35205 0.37722 0.38611 0.38812 0.40396 0.40731 0.43208 0.46228 0.47887 0.52990 0.77414 1.01503 1.04142</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.08726872D-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">0.00224859 0.00000912 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000768 0.00000567 0.00000567</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="141">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 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 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 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="141">2.38284 2.37991 2.36839 2.78923 2.81595 2.63562 2.76089 2.68414 2.70250 2.91067 2.07091 2.06791 2.06899 2.07132 2.92079 2.08504 2.08892 2.67846 2.82770 2.65045 2.83202 2.64994 2.68276 2.06819 2.68317 2.06814 2.67967 2.06964 2.06966 2.20986 2.25513 2.15309 2.16964 1.95801 2.03540 2.02419 2.06109 2.08309 2.01880 2.02651 2.03106 2.07881 2.04945 2.03581 2.16112 2.13543 1.98305 1.93342 1.93155 1.86369 1.93176 1.89924 1.90240 1.89145 2.11972 2.27202 1.89454 2.11975 2.26889 2.17240 2.26633 1.84446 2.18066 2.26621 1.83620 2.05145 2.10949 2.12224 2.05141 2.10829 2.12348 2.11197 2.08798 2.08323 2.11207 2.08798 2.08313 0.20583 -2.26474 2.34139 -0.15737 0.64787 -2.58288 2.08371 -1.14704 -1.04247 1.10695 -3.10797 2.01820 -2.11557 -0.04731 -0.06007 3.08500 -3.12948 0.01558 0.07444 -3.08185 -3.14013 -0.01324 -2.61461 0.00562 -0.00165 2.61858 -0.86524 -3.01453 1.17854 2.36402 0.21473 -1.87538 0.00388 -3.13798 -3.14062 0.00071 3.13368 -0.01164 -0.00467 3.13320 -0.00077 -3.13938 3.13721 -0.00140 3.13121 0.00531 -0.01009 -3.13599 0.00001 3.13872 3.14128 -0.00320 0.00014 -3.13956 3.13873 -0.00097 -0.00063 3.13925 -3.13931 0.00057 0.00056 -3.13933 3.14027 0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="141">-0.00023 -0.00014 -0.00021 -0.00005 -0.00011 -0.00016 -0.00004 -0.00021 0.00007 -0.00013 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00006 0.00000 0.00001 -0.00002 -0.00013 -0.00011 -0.00009 -0.00009 -0.00004 -0.00011 -0.00003 -0.00014 -0.00002 -0.00002 0.00013 0.00011 0.00003 -0.00003 0.00000 0.00003 0.00003 0.00007 -0.00004 -0.00004 0.00001 0.00005 -0.00005 0.00013 -0.00009 -0.00010 0.00004 0.00005 -0.00004 0.00000 0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00011 0.00011 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00004 -0.00008 0.00000 -0.00004 -0.00009 0.00010 0.00005 0.00001 -0.00005 -0.00003 0.00001 -0.00005 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00004 -0.00001 0.00000 -0.00005 -0.00004 0.00000 -0.00002 0.00002 0.00006 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="141">0.00025 0.00000 0.00014 -0.00063 -0.00087 -0.00049 0.00003 0.00012 0.00016 0.00028 0.00004 0.00005 0.00005 0.00003 -0.00009 -0.00007 0.00006 -0.00016 0.00012 0.00008 0.00005 0.00005 0.00008 0.00002 0.00009 0.00001 0.00009 0.00001 0.00001 0.00227 0.00271 0.00070 -0.00064 0.00002 0.00007 0.00009 0.00010 0.00036 -0.00028 0.00027 0.00005 -0.00005 0.00024 -0.00024 0.00002 0.00005 -0.00007 0.00004 0.00002 -0.00028 0.00021 -0.00026 0.00026 0.00016 0.00001 -0.00016 -0.00002 0.00008 -0.00006 0.00019 -0.00005 -0.00014 0.00010 -0.00008 -0.00001 -0.00002 0.00015 -0.00013 -0.00004 0.00013 -0.00010 0.00000 -0.00016 0.00016 -0.00003 -0.00014 0.00017 0.00326 0.00354 -0.00250 -0.00253 -0.00012 -0.00008 0.00385 0.00389 -0.00020 0.00011 0.00026 0.00109 0.00139 0.00154 0.00138 0.00098 0.00026 -0.00013 -0.00158 -0.00111 -0.00039 0.00008 0.00023 0.00003 0.00048 0.00029 -0.00387 -0.00407 -0.00434 -0.00391 -0.00411 -0.00438 -0.00007 0.00000 -0.00008 0.00000 -0.00030 0.00012 -0.00030 0.00012 0.00000 0.00000 0.00000 0.00000 0.00051 0.00000 0.00043 -0.00008 -0.00001 0.00003 0.00008 0.00013 0.00001 0.00003 0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00000 -0.00005 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="141">-0.00026 -0.00026 -0.00031 -0.00043 -0.00085 -0.00073 -0.00008 -0.00047 0.00018 -0.00008 0.00001 0.00002 0.00006 0.00004 -0.00002 0.00012 -0.00004 0.00006 -0.00002 -0.00022 -0.00023 -0.00016 -0.00012 -0.00008 -0.00015 -0.00007 -0.00029 -0.00003 -0.00003 0.00243 0.00226 0.00011 -0.00010 0.00000 0.00065 0.00082 -0.00010 -0.00039 -0.00036 0.00011 0.00083 0.00007 0.00016 -0.00066 -0.00039 0.00011 0.00024 -0.00020 -0.00044 0.00017 -0.00028 0.00048 0.00031 -0.00002 0.00006 -0.00003 -0.00005 -0.00011 0.00016 -0.00007 0.00000 0.00008 -0.00039 0.00034 0.00002 -0.00005 -0.00003 0.00007 0.00002 -0.00002 0.00001 0.00003 0.00005 -0.00009 0.00005 0.00004 -0.00009 0.00307 0.00164 -0.00296 -0.00315 -0.00059 -0.00111 0.00296 0.00244 -0.00156 -0.00236 -0.00212 -0.00134 -0.00214 -0.00190 -0.00002 -0.00117 -0.00021 -0.00136 0.00257 0.00114 0.00277 0.00134 0.00086 -0.00020 -0.00099 -0.00205 0.00082 0.00171 0.00120 0.00135 0.00224 0.00173 -0.00002 -0.00020 0.00003 -0.00015 -0.00042 0.00082 -0.00048 0.00076 0.00013 0.00003 0.00019 0.00010 -0.00231 -0.00077 -0.00212 -0.00058 0.00008 0.00007 -0.00014 -0.00014 -0.00005 -0.00011 0.00005 -0.00002 0.00000 0.00004 0.00001 0.00004 -0.00002 -0.00005 0.00004 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="141">0.00000 -0.00026 -0.00017 -0.00105 -0.00171 -0.00122 -0.00005 -0.00035 0.00034 0.00017 0.00005 0.00007 0.00011 0.00008 -0.00011 0.00005 0.00002 -0.00011 0.00011 -0.00014 -0.00019 -0.00010 -0.00004 -0.00007 -0.00006 -0.00006 -0.00021 -0.00002 -0.00003 0.00466 0.00493 0.00082 -0.00075 0.00002 0.00071 0.00091 0.00000 -0.00004 -0.00065 0.00039 0.00088 0.00001 0.00040 -0.00090 -0.00037 0.00015 0.00018 -0.00015 -0.00042 -0.00011 -0.00008 0.00022 0.00057 0.00014 0.00006 -0.00020 -0.00008 -0.00002 0.00010 0.00012 -0.00005 -0.00007 -0.00029 0.00026 0.00001 -0.00006 0.00012 -0.00006 -0.00002 0.00011 -0.00009 0.00003 -0.00010 0.00008 0.00002 -0.00010 0.00008 0.00632 0.00519 -0.00547 -0.00568 -0.00073 -0.00120 0.00682 0.00635 -0.00175 -0.00225 -0.00186 -0.00025 -0.00075 -0.00036 0.00136 -0.00019 0.00006 -0.00149 0.00099 0.00003 0.00238 0.00143 0.00108 -0.00017 -0.00050 -0.00176 -0.00305 -0.00236 -0.00315 -0.00256 -0.00187 -0.00265 -0.00010 -0.00020 -0.00005 -0.00015 -0.00072 0.00094 -0.00078 0.00088 0.00013 0.00004 0.00019 0.00010 -0.00180 -0.00078 -0.00169 -0.00067 0.00006 0.00011 -0.00006 -0.00002 -0.00004 -0.00008 0.00006 0.00002 0.00003 0.00004 -0.00001 0.00000 -0.00004 -0.00006 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="141">2.38284 2.37965 2.36822 2.78818 2.81423 2.63440 2.76084 2.68380 2.70284 2.91084 2.07096 2.06798 2.06910 2.07139 2.92068 2.08508 2.08894 2.67835 2.82780 2.65032 2.83184 2.64983 2.68272 2.06813 2.68311 2.06808 2.67947 2.06963 2.06964 2.21452 2.26007 2.15391 2.16890 1.95803 2.03612 2.02510 2.06109 2.08304 2.01815 2.02690 2.03194 2.07882 2.04985 2.03491 2.16075 2.13559 1.98323 1.93327 1.93113 1.86358 1.93169 1.89946 1.90297 1.89158 2.11978 2.27182 1.89446 2.11973 2.26900 2.17252 2.26628 1.84439 2.18038 2.26647 1.83621 2.05138 2.10961 2.12218 2.05139 2.10841 2.12339 2.11199 2.08788 2.08331 2.11209 2.08788 2.08321 0.21215 -2.25955 2.33592 -0.16306 0.64714 -2.58408 2.09053 -1.14069 -1.04422 1.10470 -3.10983 2.01794 -2.11632 -0.04767 -0.05871 3.08481 -3.12943 0.01409 0.07543 -3.08182 -3.13775 -0.01182 -2.61353 0.00544 -0.00216 2.61682 -0.86829 -3.01689 1.17539 2.36146 0.21287 -1.87804 0.00378 -3.13818 -3.14067 0.00056 3.13296 -0.01070 -0.00544 3.13408 -0.00064 -3.13934 3.13741 -0.00130 3.12941 0.00453 -0.01178 -3.13665 0.00008 3.13882 3.14122 -0.00322 0.00011 -3.13963 3.13879 -0.00095 -0.00060 3.13930 -3.13932 0.00058 0.00052 -3.13938 3.14026 0.00036</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">0.000232 0.000059 0.009873 0.002246</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.318586e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 12 13 6 7 8 9 12 13 7 18 19 20 21 9 22 23 11 12 14 13 15 16 24 17 25 17 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.2609 1.2594 1.2533 1.476 1.4901 1.3947 1.461 1.4204 1.4301 1.5403 1.0959 1.0943 1.0949 1.0961 1.5456 1.1034 1.1054 1.4174 1.4964 1.4026 1.4986 1.4023 1.4197 1.0944 1.4199 1.0944 1.418 1.0952 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =    0.0001|-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">6 7 9 9 12 4 4 7 7 18 4 4 6 6 20 1 1 4 5 5 5 8 8 22 11 11 12 10 10 13 2 2 5 3 3 5 10 10 16 11 11 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">8 8 12 13 13 18 19 18 19 19 20 21 20 21 21 4 9 9 8 22 23 22 23 23 12 14 14 13 15 15 5 10 10 5 11 11 16 24 24 17 25 25 17 26 26 16 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">126.6157 129.2097 123.363 124.3114 112.1858 116.6201 115.9773 118.0918 119.3521 115.6685 116.1105 116.3712 119.1068 117.4251 116.6436 123.8231 122.3512 113.6203 110.777 110.6695 106.7816 110.6819 108.8186 108.9995 108.3718 121.451 130.1769 108.549 121.4529 129.9981 124.4692 129.851 105.6795 124.9428 129.8441 105.2066 117.5392 120.865 121.5956 117.5372 120.7964 121.6662 121.0069 119.6325 119.3605 121.0127 119.6326 119.3546</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-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 =    0.0001|-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 =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">8 8 8 8 6 6 7 7 12 12 12 13 13 13 9 9 13 13 9 9 12 12 18 18 19 19 1 1 1 4 4 4 12 12 14 14 11 11 14 14 11 11 12 12 10 10 15 15 10 10 13 13 10 10 24 24 11 11 25 25 14 14 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 6 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">18 19 20 21 1 9 1 9 8 22 23 8 22 23 2 10 2 10 3 11 3 11 20 21 20 21 5 22 23 5 22 23 13 15 13 15 2 5 2 5 16 24 16 24 3 5 3 5 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">11.7932 -129.7601 134.1518 -9.0168 37.1202 -147.9881 119.3878 -65.7205 -59.7291 63.4234 -178.0736 115.6341 -121.2135 -2.7105 -3.4416 176.7572 -179.3063 0.8925 4.2651 -176.5772 -179.9164 -0.7587 -149.8064 0.3218 -0.0948 150.0334 -49.5748 -172.72 67.5252 135.4485 12.3032 -107.4515 0.2221 -179.793 -179.9445 0.0404 179.5466 -0.6669 -0.2674 179.5191 -0.0439 -179.8731 179.7492 -0.08 179.4051 0.3043 -0.5781 -179.6789 0.0007 179.8353 179.982 -0.1834 0.0082 -179.8833 179.8361 -0.0554 -0.0362 179.8659 -179.8692 0.0329 0.0322 -179.8701 179.9241</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.383488"
                                 y3="-1.722683"
                                 z3="1.008786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.710266"
                                 y3="1.707068"
                                 z3="0.021425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.670072"
                                 y3="-2.506934"
                                 z3="-1.315976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.783929"
                                 y3="-0.153449"
                                 z3="0.048782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.338554"
                                 y3="-0.467539"
                                 z3="-0.759299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.411475"
                                 y3="0.495943"
                                 z3="1.22999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.823057"
                                 y3="1.332438"
                                 z3="0.106578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.591518"
                                 y3="-0.93658"
                                 z3="0.114931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.715983"
                                 y3="-0.806799"
                                 z3="-1.141058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.509513"
                                 y3="0.640433"
                                 z3="0.120729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.932491"
                                 y3="-0.661846"
                                 z3="-0.271582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.044072"
                                 y3="0.786336"
                                 z3="-0.167253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.76215"
                                 y3="-1.40862"
                                 z3="-0.842932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.39214"
                                 y3="1.540923"
                                 z3="0.675873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.238597"
                                 y3="-1.067966"
                                 z3="-0.107883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.735687"
                                 y3="1.126341"
                                 z3="0.844685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.147817"
                                 y3="-0.144623"
                                 z3="0.463622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.91851"
                                 y3="0.450345"
                                 z3="2.205571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.494914"
                                 y3="0.364678"
                                 z3="1.319628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.475965"
                                 y3="1.817865"
                                 z3="-0.62563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.894638"
                                 y3="1.900274"
                                 z3="0.262116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.113834"
                                 y3="-0.040615"
                                 z3="-1.847154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.72336"
                                 y3="-1.788043"
                                 z3="-1.683375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.072859"
                                 y3="2.539235"
                                 z3="0.978368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.566797"
                                 y3="-2.0655"
                                 z3="-0.404484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.451104"
                                 y3="1.823956"
                                 z3="1.283961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.187293"
                                 y3="-0.447138"
                                 z3="0.60378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.13999999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O3/c15-10(13-5-6-13)7-14-11(16)8-3-1-2-4-9(8)12(14)17/h1-4H,5-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,6,7,9,10,11,8,12,13,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:27O1O1O1NNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4s6;s1s4;s5s8;;s10;s2s5s10;s3s5s11;s10;s11;s14;s15s16;s6;s6;s7;s7;s9;s9;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">1.13245 0.85921 0.97715 0.82218 1.21702 1.07101 1.12037 0.39580 0.28933 0.27377 1.13241 0.85923 0.97146 0.83593 1.21538 1.14190 1.06114 0.32120 0.28397 0.36422 1.13245 0.85919 0.97708 0.83162 1.30231 1.08291 1.02273 0.40751 0.21065 0.32029 1.15958 0.83058 0.85911 0.76782 1.02486 0.92612 1.02702 0.20584 0.07985 0.25531 1.15928 0.83094 0.82577 0.72454 0.95981 0.98914 1.11295 0.13896 0.11859 0.39944 1.17429 0.81435 0.75199 0.59730 0.94640 0.83691 0.86424 0.19479 0.11855 0.09845 1.17429 0.81431 0.75173 0.62056 0.97565 0.77953 0.89125 0.21822 0.06808 0.13254 1.17455 0.81400 0.79721 0.27324 0.81653 0.80851 0.86326 0.10273 0.10374 0.08137 1.17426 0.81424 0.73169 0.68567 0.77458 0.97593 0.90660 0.06097 0.21476 0.13289 1.17430 0.81376 0.75193 0.48525 0.89721 0.91654 0.81758 -0.02681 -0.17637 0.16590 1.17430 0.81376 0.75234 0.48444 0.92454 0.89676 0.80862 -0.05193 -0.15226 0.17146 1.17448 0.81384 0.79410 0.20791 0.92118 0.83480 0.75851 0.09431 0.11373 0.15196 1.17450 0.81386 0.79474 0.20534 0.88150 0.85670 0.77150 0.16460 0.09097 0.13923 1.17436 0.81400 0.75496 0.55158 0.91487 0.93636 0.77504 0.07020 0.17975 0.19254 1.17436 0.81400 0.75529 0.55430 0.91694 0.93538 0.77313 0.05383 0.18690 0.19500 1.17441 0.81413 0.75939 0.51269 0.91886 0.91399 0.77963 0.05964 0.06128 0.21900 1.17441 0.81413 0.75955 0.51324 0.93920 0.89984 0.77312 0.15509 -0.00604 0.18969 0.51066 0.23651 0.51394 0.24717 0.51591 0.25199 0.50372 0.20424 0.50431 0.24236 0.49472 0.23345 0.51306 0.21805 0.51254 0.21677 0.51603 0.24213 0.51592 0.24181</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6128 3.7011 -0.0303</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5305</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.6789 -106.5433 -97.4357</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9968 4.8993 2.6438</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.5404 -13.3240 -4.2164 -4.9968 4.8993 2.6438</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">77.8524 58.7491 -4.6728 31.5911 36.1332 23.4650 0.2915 21.2234 4.5022 -2.2527</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3798.4857 -1032.8846 -422.7542 -124.9394 26.1956 17.8285 -134.8436 21.7871 -125.3535 -852.5902 -782.4564 -251.2003 2.5204 63.7244 3.7126</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.251384"
                                 y3="-1.489687"
                                 z3="1.262943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.694902"
                                 y3="1.662506"
                                 z3="0.282788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.707168"
                                 y3="-2.48036"
                                 z3="-1.452618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.794354"
                                 y3="-0.158751"
                                 z3="0.10497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.309671"
                                 y3="-0.468353"
                                 z3="-0.686461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.536937"
                                 y3="0.547716"
                                 z3="1.167065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.057649"
                                 y3="1.294681"
                                 z3="-0.091793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.575924"
                                 y3="-0.823308"
                                 z3="0.242846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.69685"
                                 y3="-0.774838"
                                 z3="-1.02751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.560837"
                                 y3="0.592639"
                                 z3="0.197209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.980393"
                                 y3="-0.658819"
                                 z3="-0.319316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.086677"
                                 y3="0.7237"
                                 z3="-0.023574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.787243"
                                 y3="-1.362907"
                                 z3="-0.890792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.468056"
                                 y3="1.477732"
                                 z3="0.797821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.320439"
                                 y3="-1.066332"
                                 z3="-0.251364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.827248"
                                 y3="1.07455"
                                 z3="0.871723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.246796"
                                 y3="-0.177807"
                                 z3="0.355614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.00137"
                                 y3="0.723754"
                                 z3="2.106812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.595266"
                                 y3="0.287732"
                                 z3="1.266155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.78567"
                                 y3="1.551724"
                                 z3="-0.868088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.196617"
                                 y3="1.964375"
                                 z3="0.015705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.092731"
                                 y3="-0.038416"
                                 z3="-1.747475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.69617"
                                 y3="-1.77464"
                                 z3="-1.499024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.133236"
                                 y3="2.440882"
                                 z3="1.195362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.632125"
                                 y3="-2.036212"
                                 z3="-0.65127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.564554"
                                 y3="1.738426"
                                 z3="1.335545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.301825"
                                 y3="-0.462488"
                                 z3="0.428924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.13999999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O3/c15-10(13-5-6-13)7-14-11(16)8-3-1-2-4-9(8)12(14)17/h1-4H,5-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,6,7,9,10,11,8,12,13,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:27O1O1O1NNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4s6;s1s4;s5s8;;s10;s2s5s10;s3s5s11;s10;s11;s14;s15s16;s6;s6;s7;s7;s9;s9;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.649611 0.000000 4.136271 4.705397 0.000000 2.343725 3.599333 5.299023 0.000000 2.934885 2.372426 2.380993 3.586814 0.000000 3.063324 4.097064 6.597925 1.475998 4.726281 0.000000 3.584774 3.403480 6.229467 1.490136 4.184407 1.540258 0.000000 1.260946 3.117549 4.049581 1.394711 2.474976 2.565046 2.606409 0.000000 2.462659 2.943030 2.978057 2.462031 1.460997 3.825101 3.275950 1.545614 0.000000 4.472684 2.498059 3.590821 5.408435 2.324946 6.174584 5.669547 4.372617 3.739311 0.000000 4.593672 3.592809 2.494692 5.811866 2.327115 6.792690 6.350266 4.593811 3.746614 1.417381 0.000000 3.467093 1.259396 3.562748 3.982166 1.420388 4.777698 4.184031 3.090899 2.536626 1.496352 2.363256 0.000000 3.726648 3.567515 1.253300 4.840720 1.430104 6.019314 5.583381 3.589874 2.556411 2.367773 1.498643 2.365753 0.000000 5.594196 3.209938 4.881771 6.509677 3.702176 7.076100 6.588607 5.571760 5.074677 1.402559 2.459808 2.629490 3.707529 0.000000 5.789436 4.884141 3.204944 7.181292 3.704670 8.145885 7.748291 5.922026 5.085327 2.459594 1.402287 3.703150 2.629430 2.880904 0.000000 6.608944 4.598084 5.270185 7.758722 4.682156 8.385963 7.946598 6.708052 6.127233 2.413261 2.798931 3.862192 4.276597 1.419655 2.470134 0.000000 6.691085 5.273750 4.593519 8.045078 4.683132 8.850921 8.445839 6.854115 6.131591 2.798760 2.413190 4.273533 3.863483 2.469873 1.419873 1.418023 0.000000 2.945147 3.891151 6.716117 2.197508 4.780391 1.095877 2.272221 2.810635 4.169001 5.882340 6.601446 4.609846 6.022508 6.643449 7.897740 7.933207 8.480080 0.000000 3.786922 5.183685 7.400996 2.188831 5.685235 1.094291 2.285221 3.376093 4.646246 7.241922 7.797454 5.842769 6.936386 8.164104 9.144733 9.463532 9.895050 1.854002 0.000000 4.496007 4.251020 6.838907 2.203469 4.914089 2.282925 1.094860 3.428984 3.870286 6.506370 7.139135 5.013840 6.289113 7.442934 8.540700 8.799829 9.277616 3.186015 2.609237 0.000000 3.792046 2.533977 6.095177 2.207470 3.840008 2.264732 1.096094 2.864967 3.292550 4.954591 5.813331 3.510105 5.269126 5.739081 7.192255 7.131566 7.752992 2.561152 3.182496 1.864526 0.000000 3.345740 2.994833 3.726857 2.518245 2.118938 3.848667 2.894708 2.193379 1.103354 4.186715 4.360605 2.881401 3.283661 5.438567 5.709410 6.568489 6.680720 4.367990 4.632072 3.248660 2.887653 0.000000 2.831593 3.998920 2.505241 3.096170 2.070996 4.535562 4.120389 2.170969 1.105409 4.369131 4.019190 3.405466 2.589752 5.761441 5.217731 6.651803 6.427162 4.955600 5.206010 4.583425 4.304181 1.798183 0.000000 5.888873 3.071974 5.767503 6.563792 4.239422 6.933692 6.426321 5.808477 5.472803 2.177144 3.453369 2.936481 4.542306 1.094441 3.975302 2.200292 3.468407 6.435267 8.023142 7.274591 5.479597 5.715418 6.300372 0.000000 6.211166 5.768547 3.065093 7.697360 4.242308 8.758801 8.398838 6.388306 5.489134 3.452681 2.176149 4.536664 2.933268 3.975264 1.094413 3.469067 2.201206 8.572904 9.706801 9.153118 7.942372 6.161723 5.401651 5.069625 0.000000 7.542082 5.364321 6.360144 8.659385 5.719830 9.180595 8.750805 7.664392 7.148826 3.410419 3.894000 4.788346 5.370560 2.180003 3.454385 1.095209 2.175588 8.660224 10.263103 9.608202 7.875837 7.548617 7.718360 2.534641 4.366320 0.000000 7.668226 6.363779 5.359373 9.107012 5.721276 9.917993 9.537218 7.888203 7.155432 3.893838 3.410325 5.367454 4.788930 3.454097 2.180209 2.175531 1.095218 9.527430 10.954925 10.368068 8.847821 7.719845 7.376358 4.365426 2.536006 2.491897 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0684857 0.2831473 0.2437407</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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7503 NPrTT= 39168 LenC2= 6746 LenP2D= 22659.</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= 190 RedAO= T EigKep= 6.77D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27.</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">-797.092854936187</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.834120997884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.258733938304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.347326926184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.513205928300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.402339802010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055012875827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.413668223396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011328421385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.418306207976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004637984580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.419179026480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000872818504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.419224697538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045671058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.419228009268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003311730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.419232716873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004707605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.419232152636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000564237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.419233135626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000982990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.419233212619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.419233240610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.419233241840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.419233241918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.419233241894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.419233241912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-797.419233242</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.944252081808e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.152704337026e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.415382477666e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   939524096 MDV=   774765328</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765328 LenY=   774728787</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=  18145 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">1.02794014e+00 1.45613616e+00 -1.19138381e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018634689 -0.047404371 0.053285401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043856182 0.061243348 0.013792044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001390874 -0.073248989 -0.029589380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013852051 -0.001621376 0.002777818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003344970 -0.003478954 -0.000417972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009741760 -0.004211849 0.005134685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001666383 0.015511482 -0.009269687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032160075 0.045119940 -0.047861498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002389398 0.003290118 -0.012109877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011494500 -0.014610819 -0.007949663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017862933 0.006420293 -0.001285252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042771647 -0.067909442 -0.017663789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004061030 0.077239662 0.027772105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007109611 0.012418881 0.006352351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013906343 -0.007687532 0.000333712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000514115 0.016839869 0.006197690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009732077 -0.014742488 -0.003207344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006926944 -0.000941561 -0.001457513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000991366 0.001215612 -0.003505252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004835547 -0.001219003 0.000600247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000144330 -0.007127504 0.002961673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001391870 -0.003588044 0.006786849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005003893 0.007419832 0.007033951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001401470 0.002144171 0.000503327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000093721 -0.002234481 -0.000865095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002312686 0.001009864 0.000953140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002549448 0.000153340 0.000697329</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077239662</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022095964</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">-797.436113679901</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436208226402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094546501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436207356501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000869901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436208851591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001495090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436276058917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067207326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436275815132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000243786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436276305783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000490652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436276418895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436276475312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436276478052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436276478167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436276478223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436276478228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-797.436276478</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.937764375179e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.134375291601e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.406647091597e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   939524096 MDV=   774765328</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765328 LenY=   774728787</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=  18145 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="190">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-18.779074 -18.776933 -18.747078 -14.065955 -14.036459 -10.035431 -10.033890 -10.011580 -9.957766 -9.951828 -9.949055 -9.947127 -9.946708 -9.942462 -9.941908 -9.940865 -9.940565 -0.995376 -0.976643 -0.961410 -0.902976 -0.894543 -0.815393 -0.747960 -0.714240 -0.699669 -0.657869 -0.626198 -0.589626 -0.576650 -0.568853 -0.530646 -0.509068 -0.480445 -0.472377 -0.463784 -0.454983 -0.440215 -0.419670 -0.417380 -0.412617 -0.403197 -0.393825 -0.383150 -0.372006 -0.362515 -0.351915 -0.351421 -0.346887 -0.338639 -0.329310 -0.322087 -0.320420 -0.264313 -0.260518 -0.252709 -0.250196 -0.232764 -0.230262 -0.208013 -0.128460 -0.083091 -0.050682 -0.026585 0.007114 0.038955 0.063827 0.078987 0.084744 0.092237 0.093971 0.104023 0.106751 0.111666 0.125288 0.126188 0.130783 0.147310 0.155418 0.162551 0.170750 0.183026 0.187026 0.199088 0.207475 0.211570 0.221454 0.235081 0.243838 0.248927 0.252996 0.258021 0.262966 0.273369 0.279441 0.288894 0.292808 0.297616 0.306881 0.320230 0.321131 0.326578 0.336710 0.338854 0.346514 0.347072 0.359675 0.366645 0.372529 0.378436 0.390365 0.400891 0.407204 0.419850 0.426480 0.433867 0.438722 0.442792 0.455275 0.468002 0.479111 0.505389 0.513510 0.523165 0.530687 0.535944 0.589095 0.594247 0.597997 0.615160 0.622042 0.651483 0.661823 0.695243 0.703435 0.728056 0.749422 0.768940 0.777863 0.791426 0.806282 0.825563 0.843827 0.859357 0.884436 0.892585 0.901927 0.913096 0.931483 0.943333 0.969672 0.973530 0.982763 1.016978 1.031665 1.048811 1.078459 1.095193 1.112038 1.132419 1.145157 1.156731 1.187871 1.205878 1.225651 1.258055 1.267118 1.366692 1.433968 1.478598 1.639808 1.711318 1.742861 22.234739 22.415468 22.460104 22.462707 22.538803 22.553945 22.557753 22.564560 22.581837 22.658976 22.665050 22.763188 31.469086 31.488296 41.516122 41.542892 41.567735</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">29.116966 29.116968 29.117173 22.044110 22.045622 15.955495 15.955785 15.957591 15.956588 15.957635 15.957468 15.951370 15.951082 15.954762 15.954815 15.956246 15.956246 2.368677 2.662417 2.399843 2.050723 2.231872 1.554946 1.566206 1.669910 1.785632 1.714937 1.964926 1.558005 1.462552 1.570380 1.379687 1.407968 1.505525 1.290784 1.243628 1.223009 1.662577 1.389601 1.371436 1.614853 1.430715 1.994885 2.272096 1.930886 1.697601 1.163806 1.455412 1.209833 1.500030 1.583369 1.503151 1.823138 1.796820 1.255597 2.325311 1.706466 2.448589 1.998720 2.235778 1.928058 1.557484 2.177616 1.736907 2.151807 1.650823 1.634790 1.447322 1.418859 1.259385 1.871987 1.540733 1.330747 1.391176 1.298600 1.436842 1.747219 1.546589 1.215489 1.860068 1.390823 1.589758 1.586652 1.430050 1.367263 1.845510 1.333627 1.607141 1.474921 1.748019 1.624284 1.411263 1.573838 1.625016 1.633472 1.328256 1.467250 1.586767 1.515261 2.058197 2.060588 1.993973 2.286677 2.176257 1.518980 1.483468 1.865135 2.185823 1.667199 1.999797 1.987392 2.675226 2.066486 2.203446 2.155488 1.880369 2.120104 1.819628 1.825449 1.989307 2.240448 2.524511 2.570498 1.676422 3.167310 2.155269 2.863327 2.288663 2.522775 2.224851 2.233941 2.089192 2.533538 2.325572 3.046253 2.575951 2.345244 2.438382 2.589244 2.468577 2.620751 2.798804 2.587921 2.700180 2.724147 2.909060 2.709820 2.811150 2.801446 2.810054 2.927455 2.876452 2.911206 2.822255 2.953262 2.791753 2.783524 2.683195 2.760872 2.670553 2.807572 2.702350 2.948638 2.642953 2.868580 2.754045 2.808197 3.979303 2.869802 3.940911 5.136517 5.198330 5.253954 57.411532 57.406919 57.410093 57.405860 57.410301 57.403150 57.393855 57.382027 57.385918 57.398675 57.393491 57.385963 80.075800 80.073576 105.844565 105.842298 105.842152</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.937764375179D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2119.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  1 20:02:09 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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.158301 -0.186838 -0.146745 -0.136087 -0.259436 -0.397273 -0.426156 0.164840 -0.471582 0.180707 0.177967 0.135159 0.107062 -0.363658 -0.359129 -0.213002 -0.212222 0.252823 0.238891 0.232093 0.292037 0.253337 0.271827 0.268889 0.270688 0.241841 0.242266</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-10.03543 -10.03389 -10.01158 -9.95777 -9.95183 -9.94906 -9.94713 -9.94671 -9.94246 -9.94191 -9.94087 -9.94057 -0.99538 -0.97664 -0.96141 -0.90298 -0.89454 -0.81539 -0.74796 -0.71424 -0.69967 -0.65787 -0.62620 -0.58963 -0.57665 -0.56885 -0.53065 -0.50907 -0.48044 -0.47238 -0.46378 -0.45498 -0.44022 -0.41967 -0.41738 -0.41262 -0.40320 -0.39383 -0.38315 -0.37201 -0.36252 -0.35191 -0.35142 -0.34689 -0.33864 -0.32931 -0.32209 -0.32042 -0.26431 -0.26052 -0.25271 -0.25020 -0.23276 -0.23026 -0.20801</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">1.13254 0.85914 0.97859 0.84985 1.22307 1.04927 1.09747 0.41188 0.33310 0.27798 1.13252 0.85915 0.97546 0.86118 1.20680 1.10746 1.05774 0.34512 0.30644 0.37153 1.13255 0.85911 0.98026 0.85577 1.31094 1.04260 1.01185 0.43054 0.23873 0.32931 1.15945 0.83074 0.84908 0.73834 1.02551 0.95839 1.03261 0.16151 0.12082 0.24321 1.15924 0.83096 0.82719 0.70688 0.96845 1.00243 1.10782 0.12282 0.12721 0.37074 1.17431 0.81433 0.75390 0.60055 0.93763 0.83099 0.86989 0.19241 0.11860 0.09369 1.17433 0.81431 0.75374 0.62458 0.95886 0.77555 0.89731 0.21655 0.07896 0.12907 1.17458 0.81408 0.79487 0.28064 0.82058 0.78377 0.86368 0.09627 0.12667 0.07099 1.17425 0.81422 0.73444 0.67066 0.77065 0.98369 0.91210 0.05513 0.20945 0.13102 1.17431 0.81379 0.75088 0.49675 0.89570 0.90614 0.82235 -0.04382 -0.14958 0.14113 1.17431 0.81378 0.75141 0.49659 0.92090 0.88920 0.81204 -0.05877 -0.12796 0.14959 1.17453 0.81386 0.79310 0.23549 0.91551 0.81862 0.75401 0.08939 0.11051 0.15907 1.17455 0.81389 0.79428 0.22504 0.87795 0.83860 0.76807 0.17587 0.08760 0.14206 1.17439 0.81402 0.75560 0.55885 0.91148 0.91739 0.77953 0.06689 0.18123 0.19436 1.17439 0.81402 0.75585 0.56108 0.90929 0.91928 0.77941 0.05562 0.18384 0.19685 1.17444 0.81415 0.75957 0.52453 0.91944 0.89271 0.78215 0.05468 0.07463 0.21358 1.17444 0.81415 0.75975 0.52502 0.93955 0.87997 0.77445 0.14902 0.01454 0.17817 0.50933 0.22909 0.51343 0.24286 0.51405 0.24507 0.50654 0.21111 0.50958 0.23738 0.50072 0.22442 0.51089 0.22019 0.51053 0.21874 0.51411 0.24623 0.51404 0.24594</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.212897 -0.223405 -0.191670 -0.119639 -0.223745 -0.386306 -0.423260 0.173875 -0.455615 0.192348 0.178888 0.135898 0.102108 -0.353742 -0.349626 -0.209881 -0.209083 0.261589 0.243714 0.240879 0.282346 0.253045 0.274858 0.268914 0.270730 0.239653 0.240023</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">6.86933883e-01 1.50549658e+00 -2.68194332e-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">1.7460 3.8266 -0.6817</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2610</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.5291 -106.6890 -99.8057</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0918 6.6744 2.0876</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.1455 -15.0144 -8.1311 -5.0918 6.6744 2.0876</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">46.3948 52.9312 -11.7784 25.4507 37.5760 14.6022 0.7033 25.9887 3.7641 0.0643</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3767.3856 -966.7181 -462.3058 -98.1478 55.4109 58.4296 -152.4221 46.6367 -135.6410 -875.2371 -818.8783 -249.8078 4.5024 65.5910 10.2575</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">-797.4362765</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.766E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.029E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.2081247,-11.1628266,-6.0452981,-3.7856032,4.9622442,1.5521005</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H10N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6869339 1.5054966 -0.2681943</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.25138419"
                        y3="-1.48968662"
                        z3="1.26294306">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000139210 0.000087926 -0.000186556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000083288 -0.000112171 -0.000026639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000077071 0.000202735 0.000078794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000208920 0.000177111 0.000267351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000102822 0.000240868 0.000122522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024462 -0.000072892 -0.000227088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013225 -0.000308369 0.000161663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000029768 0.000020186 0.000042076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000039465 -0.000252461 0.000007848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000076576 0.000095760 0.000063284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000028134 -0.000118965 -0.000025231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000081581 -0.000061562 -0.000131239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000245549 -0.000182958 -0.000040035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000125 -0.000041728 -0.000021037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000012769 0.000077824 0.000052759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000047374 -0.000098838 -0.000055712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000108513 0.000050705 0.000003349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000060093 0.000010121 0.000020960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002283 0.000034452 0.000037671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000028964 0.000050193 -0.000027429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000046266 0.000087878 -0.000089433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000029885 0.000101732 0.000022339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011365 0.000025340 -0.000046425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002516 -0.000037894 -0.000015435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000013473 0.000029024 0.000014117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002480 -0.000018878 -0.000007466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000015922 0.000014860 0.000004993</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.69490193"
                        y3="1.66250559"
                        z3="0.28278756"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.70716809"
                        y3="-2.48035971"
                        z3="-1.45261754"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.79435414"
                        y3="-0.1587513"
                        z3="0.10497036"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.30967071"
                        y3="-0.4683532"
                        z3="-0.68646084"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.53693692"
                        y3="0.54771619"
                        z3="1.16706467"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.05764888"
                        y3="1.29468067"
                        z3="-0.09179299"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.57592384"
                        y3="-0.82330834"
                        z3="0.24284597"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.69684991"
                        y3="-0.77483806"
                        z3="-1.02750976"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.56083684"
                        y3="0.59263866"
                        z3="0.19720854"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.98039272"
                        y3="-0.65881861"
                        z3="-0.31931554"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0866772"
                        y3="0.7236999"
                        z3="-0.02357402"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.78724318"
                        y3="-1.36290652"
                        z3="-0.89079186"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.46805587"
                        y3="1.47773178"
                        z3="0.79782132"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.32043859"
                        y3="-1.06633249"
                        z3="-0.25136412"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.82724802"
                        y3="1.07455045"
                        z3="0.87172344"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.24679624"
                        y3="-0.1778067"
                        z3="0.35561423"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.0013704"
                        y3="0.72375442"
                        z3="2.10681215"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.59526631"
                        y3="0.28773198"
                        z3="1.26615511"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.78566979"
                        y3="1.55172444"
                        z3="-0.86808772"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.19661703"
                        y3="1.96437545"
                        z3="0.0157048"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.09273075"
                        y3="-0.03841588"
                        z3="-1.74747502"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.69617047"
                        y3="-1.7746398"
                        z3="-1.49902384"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.13323556"
                        y3="2.44088229"
                        z3="1.19536193"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.63212492"
                        y3="-2.03621227"
                        z3="-0.65127048"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.56455431"
                        y3="1.73842575"
                        z3="1.33554533"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.30182474"
                        y3="-0.46248806"
                        z3="0.42892424"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.13999999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10N2O3/c15-10(13-5-6-13)7-14-11(16)8-3-1-2-4-9(8)12(14)17/h1-4H,5-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,6,7,9,10,11,8,12,13,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:27O1O1O1NNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4s6;s1s4;s5s8;;s10;s2s5s10;s3s5s11;s10;s11;s14;s15s16;s6;s6;s7;s7;s9;s9;s14;s15;s16;s17;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240298</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Feb-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H10N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.25138"
                        y3="-1.48969"
                        z3="1.26294"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.6949"
                        y3="1.66251"
                        z3="0.28279"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.70717"
                        y3="-2.48036"
                        z3="-1.45262"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.79435"
                        y3="-0.15875"
                        z3="0.10497"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.30967"
                        y3="-0.46835"
                        z3="-0.68646"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.53694"
                        y3="0.54772"
                        z3="1.16707"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.05765"
                        y3="1.29468"
                        z3="-0.09179"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.57592"
                        y3="-0.82331"
                        z3="0.24285"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.69685"
                        y3="-0.77484"
                        z3="-1.02751"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.56084"
                        y3="0.59264"
                        z3="0.19721"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.98039"
                        y3="-0.65882"
                        z3="-0.31932"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.08668"
                        y3="0.7237"
                        z3="-0.02357"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.78724"
                        y3="-1.36291"
                        z3="-0.89079"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.46806"
                        y3="1.47773"
                        z3="0.79782"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.32044"
                        y3="-1.06633"
                        z3="-0.25136"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.82725"
                        y3="1.07455"
                        z3="0.87172"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.2468"
                        y3="-0.17781"
                        z3="0.35561"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.00137"
                        y3="0.72375"
                        z3="2.10681"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.59527"
                        y3="0.28773"
                        z3="1.26616"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.78567"
                        y3="1.55172"
                        z3="-0.86809"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.19662"
                        y3="1.96438"
                        z3="0.01571"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.09273"
                        y3="-0.03842"
                        z3="-1.74748"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.69617"
                        y3="-1.77464"
                        z3="-1.49902"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.13324"
                        y3="2.44088"
                        z3="1.19536"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.63213"
                        y3="-2.03621"
                        z3="-0.65127"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.56455"
                        y3="1.73843"
                        z3="1.33555"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.30183"
                        y3="-0.46249"
                        z3="0.42892"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C12H10N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.13999999999993</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/C12H10N2O3/c15-10(13-5-6-13)7-14-11(16)8-3-1-2-4-9(8)12(14)17/h1-4H,5-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,6,7,9,10,11,8,12,13,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:27O1O1O1NNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4s6;s1s4;s5s8;;s10;s2s5s10;s3s5s11;s10;s11;s14;s15s16;s6;s6;s7;s7;s9;s9;s14;s15;s16;s17;/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-27729.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=000240298-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000240298</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 15.9949146 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 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="27">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000291 0.000103 0.040686 0.008997</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.876851e-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">1136.5154288576</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.251384"
                                 y3="-1.489687"
                                 z3="1.262943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.694902"
                                 y3="1.662506"
                                 z3="0.282788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.707168"
                                 y3="-2.48036"
                                 z3="-1.452618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.794354"
                                 y3="-0.158751"
                                 z3="0.10497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.309671"
                                 y3="-0.468353"
                                 z3="-0.686461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.536937"
                                 y3="0.547716"
                                 z3="1.167065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.057649"
                                 y3="1.294681"
                                 z3="-0.091793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.575924"
                                 y3="-0.823308"
                                 z3="0.242846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.69685"
                                 y3="-0.774838"
                                 z3="-1.02751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.560837"
                                 y3="0.592639"
                                 z3="0.197209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.980393"
                                 y3="-0.658819"
                                 z3="-0.319316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.086677"
                                 y3="0.7237"
                                 z3="-0.023574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.787243"
                                 y3="-1.362907"
                                 z3="-0.890792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.468056"
                                 y3="1.477732"
                                 z3="0.797821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.320439"
                                 y3="-1.066332"
                                 z3="-0.251364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.827248"
                                 y3="1.07455"
                                 z3="0.871723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.246796"
                                 y3="-0.177807"
                                 z3="0.355614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.00137"
                                 y3="0.723754"
                                 z3="2.106812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.595266"
                                 y3="0.287732"
                                 z3="1.266155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.78567"
                                 y3="1.551724"
                                 z3="-0.868088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.196617"
                                 y3="1.964375"
                                 z3="0.015705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.092731"
                                 y3="-0.038416"
                                 z3="-1.747475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.69617"
                                 y3="-1.77464"
                                 z3="-1.499024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.133236"
                                 y3="2.440882"
                                 z3="1.195362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.632125"
                                 y3="-2.036212"
                                 z3="-0.65127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.564554"
                                 y3="1.738426"
                                 z3="1.335545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.301825"
                                 y3="-0.462488"
                                 z3="0.428924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.13999999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O3/c15-10(13-5-6-13)7-14-11(16)8-3-1-2-4-9(8)12(14)17/h1-4H,5-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,6,7,9,10,11,8,12,13,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:27O1O1O1NNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4s6;s1s4;s5s8;;s10;s2s5s10;s3s5s11;s10;s11;s14;s15s16;s6;s6;s7;s7;s9;s9;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.649611 0.000000 4.136271 4.705398 0.000000 2.343725 3.599333 5.299023 0.000000 2.934885 2.372426 2.380994 3.586814 0.000000 3.063324 4.097064 6.597925 1.475998 4.726281 0.000000 3.584774 3.403480 6.229467 1.490136 4.184407 1.540259 0.000000 1.260946 3.117549 4.049582 1.394711 2.474976 2.565046 2.606409 0.000000 2.462660 2.943030 2.978057 2.462031 1.460997 3.825102 3.275950 1.545615 0.000000 4.472684 2.498059 3.590822 5.408435 2.324947 6.174584 5.669548 4.372617 3.739312 0.000000 4.593672 3.592810 2.494692 5.811866 2.327115 6.792691 6.350266 4.593812 3.746614 1.417382 0.000000 3.467093 1.259397 3.562748 3.982166 1.420388 4.777698 4.184030 3.090899 2.536626 1.496352 2.363257 0.000000 3.726648 3.567516 1.253300 4.840719 1.430104 6.019315 5.583382 3.589874 2.556411 2.367774 1.498643 2.365753 0.000000 5.594196 3.209938 4.881772 6.509677 3.702176 7.076100 6.588607 5.571761 5.074677 1.402559 2.459809 2.629490 3.707530 0.000000 5.789436 4.884142 3.204945 7.181292 3.704671 8.145885 7.748292 5.922027 5.085328 2.459594 1.402287 3.703150 2.629431 2.880904 0.000000 6.608943 4.598084 5.270185 7.758721 4.682156 8.385963 7.946598 6.708052 6.127233 2.413260 2.798931 3.862192 4.276597 1.419655 2.470133 0.000000 6.691085 5.273750 4.593519 8.045078 4.683132 8.850921 8.445839 6.854115 6.131591 2.798760 2.413190 4.273533 3.863482 2.469873 1.419872 1.418022 0.000000 2.945146 3.891150 6.716116 2.197508 4.780391 1.095877 2.272221 2.810635 4.169000 5.882340 6.601446 4.609845 6.022508 6.643449 7.897739 7.933206 8.480080 0.000000 3.786922 5.183684 7.400995 2.188831 5.685234 1.094290 2.285221 3.376092 4.646246 7.241921 7.797454 5.842769 6.936386 8.164104 9.144733 9.463532 9.895049 1.854002 0.000000 4.496007 4.251020 6.838907 2.203469 4.914089 2.282925 1.094861 3.428984 3.870286 6.506370 7.139136 5.013840 6.289114 7.442934 8.540701 8.799829 9.277616 3.186015 2.609236 0.000000 3.792046 2.533976 6.095177 2.207470 3.840008 2.264732 1.096094 2.864966 3.292550 4.954591 5.813331 3.510105 5.269125 5.739081 7.192255 7.131566 7.752992 2.561151 3.182495 1.864527 0.000000 3.345740 2.994834 3.726857 2.518244 2.118938 3.848667 2.894708 2.193378 1.103353 4.186715 4.360605 2.881402 3.283661 5.438567 5.709411 6.568489 6.680720 4.367990 4.632072 3.248659 2.887653 0.000000 2.831594 3.998920 2.505240 3.096170 2.070996 4.535562 4.120390 2.170970 1.105409 4.369132 4.019189 3.405466 2.589751 5.761441 5.217731 6.651802 6.427161 4.955600 5.206010 4.583425 4.304181 1.798183 0.000000 5.888874 3.071974 5.767503 6.563792 4.239422 6.933692 6.426321 5.808478 5.472803 2.177143 3.453369 2.936481 4.542306 1.094441 3.975301 2.200291 3.468407 6.435267 8.023142 7.274592 5.479597 5.715418 6.300372 0.000000 6.211166 5.768548 3.065094 7.697360 4.242308 8.758801 8.398838 6.388306 5.489134 3.452681 2.176149 4.536664 2.933268 3.975264 1.094413 3.469066 2.201205 8.572904 9.706801 9.153118 7.942372 6.161723 5.401651 5.069624 0.000000 7.542082 5.364321 6.360144 8.659384 5.719830 9.180594 8.750805 7.664392 7.148825 3.410418 3.894000 4.788346 5.370561 2.180003 3.454384 1.095209 2.175588 8.660223 10.263102 9.608202 7.875837 7.548617 7.718360 2.534641 4.366320 0.000000 7.668226 6.363780 5.359373 9.107012 5.721277 9.917994 9.537219 7.888203 7.155433 3.893838 3.410325 5.367454 4.788930 3.454097 2.180209 2.175531 1.095219 9.527430 10.954925 10.368069 8.847821 7.719845 7.376358 4.365426 2.536006 2.491897 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H10N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.081683"
                                 y3="0.807824"
                                 z3="1.663076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.584179"
                                 y3="-1.690912"
                                 z3="-0.535438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.980484"
                                 y3="2.74217"
                                 z3="-0.334466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.626189"
                                 y3="0.148579"
                                 z3="0.028162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.112825"
                                 y3="0.634039"
                                 z3="-0.506474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.418352"
                                 y3="-0.912257"
                                 z3="0.680601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.923309"
                                 y3="-1.074949"
                                 z3="-0.768834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.394559"
                                 y3="0.647086"
                                 z3="0.452185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.480612"
                                 y3="1.10706"
                                 z3="-0.706283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.70151"
                                 y3="-0.7694"
                                 z3="-0.127097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.16996"
                                 y3="0.566622"
                                 z3="-0.059473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.231352"
                                 y3="-0.740228"
                                 z3="-0.404324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.013615"
                                 y3="1.489869"
                                 z3="-0.296987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.566355"
                                 y3="-1.858289"
                                 z3="0.056024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.518111"
                                 y3="0.857343"
                                 z3="0.194258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.933345"
                                 y3="-1.574712"
                                 z3="0.313595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.4018"
                                 y3="-0.238052"
                                 z3="0.381977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.915321"
                                 y3="-1.48839"
                                 z3="1.465443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.471606"
                                 y3="-0.679406"
                                 z3="0.864738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.635232"
                                 y3="-0.95295"
                                 z3="-1.591635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.0844"
                                 y3="-1.758803"
                                 z3="-0.942034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.875406"
                                 y3="0.758786"
                                 z3="-1.675939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.438893"
                                 y3="2.211674"
                                 z3="-0.710518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.193914"
                                 y3="-2.886084"
                                 z3="0.003813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.867689"
                                 y3="1.89309"
                                 z3="0.246831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.638435"
                                 y3="-2.399182"
                                 z3="0.463859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.461645"
                                 y3="-0.050278"
                                 z3="0.584394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.13999999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O3/c15-10(13-5-6-13)7-14-11(16)8-3-1-2-4-9(8)12(14)17/h1-4H,5-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,6,7,9,10,11,8,12,13,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:27O1O1O1NNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s4s6;s1s4;s5s8;;s10;s2s5s10;s3s5s11;s10;s11;s14;s15s16;s6;s6;s7;s7;s9;s9;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0684855 0.2831473 0.2437407</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= 7503 NPrTT= 39168 LenC2= 6746 LenP2D= 22659.</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= 190 RedAO= T EigKep= 6.77D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27.</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">-797.102102575916</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.725712477177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.376390098739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.192590112090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.466877634913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.429558988164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236968876074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.427405308044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002153680120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.428701386649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001296078605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436113385981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007411999332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436316314484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202928503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436320786418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004471934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436323084890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002298471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436280478628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000042606261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436280407643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000070985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436280640129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436280698121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436280727979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436280729749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436280729831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436280729886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.436280729879</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">-797.436280730</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.937762631578e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.134374819013e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.406646846268e+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=168242921.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129496 IEndB=      129496 NGot=   939524096 MDV=   774765016</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765016 LenY=   774728475</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=  18145 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523632 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=168121601.</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= 18145 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 4.44D+02 1.40D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 2.02D+02 2.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 7.77D-01 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 6.28D-04 2.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 1.13D-07 2.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 7.74D-12 2.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 1.53D-15 4.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 407 with 84 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 150.40 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">209.010 -6.229 152.875 -16.873 0.656 89.318</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">358.701 -36.575 379.596 -53.222 10.067 166.505</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">PT1519.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  1 20:08:42 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.77908 -18.77693 -18.74709 -14.06596 -14.03646 -10.03544 -10.03388 -10.01158 -9.95777 -9.95183 -9.94906 -9.94713 -9.94671 -9.94246 -9.94191 -9.94087 -9.94057 -0.99538 -0.97664 -0.96141 -0.90298 -0.89454 -0.81539 -0.74796 -0.71424 -0.69967 -0.65787 -0.62620 -0.58963 -0.57665 -0.56885 -0.53065 -0.50907 -0.48045 -0.47238 -0.46379 -0.45498 -0.44022 -0.41967 -0.41738 -0.41262 -0.40320 -0.39383 -0.38315 -0.37201 -0.36251 -0.35192 -0.35142 -0.34689 -0.33864 -0.32931 -0.32209 -0.32042 -0.26432 -0.26051 -0.25271 -0.25020 -0.23276 -0.23027 -0.20802</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.12846 -0.08310 -0.05068 -0.02658 0.00711 0.03895 0.06383 0.07898 0.08472 0.09223 0.09397 0.10403 0.10675 0.11166 0.12530 0.12618 0.13078 0.14732 0.15540 0.16256 0.17076 0.18300 0.18703 0.19908 0.20747 0.21155 0.22148 0.23506 0.24380 0.24893 0.25298 0.25804 0.26296 0.27337 0.27940 0.28894 0.29281 0.29762 0.30680 0.32024 0.32111 0.32656 0.33672 0.33889 0.34655 0.34710 0.35965 0.36660 0.37255 0.37838 0.39032 0.40089 0.40717 0.41985 0.42649 0.43381 0.43877 0.44279 0.45527 0.46798 0.47912 0.50540 0.51351 0.52324 0.53068 0.53597 0.58909 0.59422 0.59800 0.61517 0.62207 0.65145 0.66184 0.69522 0.70347 0.72803 0.74947 0.76895 0.77788 0.79144 0.80630 0.82557 0.84383 0.85934 0.88443 0.89259 0.90192 0.91310 0.93149 0.94336 0.96966 0.97355 0.98273 1.01697 1.03165 1.04882 1.07841 1.09521 1.11205 1.13241 1.14514 1.15679 1.18794 1.20588 1.22563 1.25805 1.26708 1.36671 1.43396 1.47860 1.63980 1.71136 1.74286 22.23474 22.41546 22.46010 22.46270 22.53880 22.55394 22.55775 22.56455 22.58183 22.65897 22.66505 22.76318 31.46908 31.48829 41.51612 41.54289 41.56772</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.212847 -0.223398 -0.191794 -0.119617 -0.223836 -0.386409 -0.423151 0.173721 -0.455432 0.192328 0.178990 0.135771 0.102351 -0.353704 -0.349703 -0.209853 -0.209081 0.261629 0.243719 0.240869 0.282321 0.253010 0.274794 0.268909 0.270764 0.239627 0.240021</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.212847 -0.223398 -0.191794 -0.119617 -0.223836 0.118939 0.100039 0.173721 0.072372 0.192328 0.178990 0.135771 0.102351 -0.084795 -0.078939 0.029774 0.030940</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">-6.52899730e-01 -1.27579838e+00 -8.69895601e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.09010210e+02 -6.22917118e+00 1.52875158e+02 -1.68734234e+01 6.56128619e-01 8.93182037e+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">-7.2605 -0.0006 -0.0003 0.0009 4.8166 8.4206 38.0125 47.8104 53.8746</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">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="75">37.9681 47.7978 53.8533 112.5485 122.5153 141.3855 164.3426 178.8989 201.8402 236.4609 262.0906 309.8578 334.2070 363.8809 412.1917 457.2396 500.0594 523.9671 559.2592 585.2384 613.6525 659.3769 680.3505 698.3636 708.8321 768.8551 787.9769 797.7656 812.7127 849.0168 892.1155 907.1521 929.5620 954.7407 969.0909 974.5024 1006.7588 1010.1931 1017.5586 1066.6882 1073.8811 1099.4537 1118.4603 1121.5941 1136.9139 1148.2585 1169.1106 1172.0476 1207.0815 1279.0325 1287.3976 1327.0263 1363.6567 1389.0633 1416.2330 1446.8991 1453.9413 1455.2398 1461.3701 1477.1939 1613.7874 1614.4643 1618.4168 1626.8641 1678.6880 3019.2392 3079.5782 3083.3862 3089.0922 3140.5120 3153.9626 3165.5215 3175.3988 3187.6648 3203.1292</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">6.1109 6.0507 5.1806 3.9793 7.0325 5.1495 4.0962 6.6195 3.6403 4.9794 3.3146 8.3210 8.6272 4.1639 3.1624 4.8595 4.8455 7.1169 5.6187 5.9042 5.5796 4.8109 7.1983 5.9843 3.1866 4.2749 5.1740 1.8411 1.0464 5.4289 4.8690 1.4033 4.0232 2.8716 5.7281 1.4157 1.3493 1.1524 1.9863 2.4774 2.7776 1.3050 1.4408 1.5434 2.2884 1.5238 1.1901 1.9770 3.1264 1.4264 1.5102 1.7668 4.1017 4.4792 5.9854 1.2348 2.4710 2.2071 1.0778 1.2298 8.5772 8.3770 8.1148 11.0765 12.1032 1.0580 1.0497 1.1035 1.0583 1.0865 1.0906 1.0956 1.1004 1.1199 1.1183</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0052 0.0081 0.0089 0.0297 0.0622 0.0606 0.0652 0.1248 0.0874 0.1640 0.1341 0.4707 0.5677 0.3248 0.3166 0.5986 0.7139 1.1512 1.0354 1.1915 1.2379 1.2324 1.9631 1.7196 0.9433 1.4889 1.8928 0.6904 0.4072 2.3057 2.2831 0.6804 2.0482 1.5422 3.1695 0.7921 0.8057 0.6929 1.2118 1.6608 1.8873 0.9294 1.0620 1.1439 1.7427 1.1837 0.9584 1.6001 2.6839 1.3748 1.4747 1.8332 4.4939 5.0921 7.0731 1.5231 3.0776 2.7539 1.3562 1.5811 13.1609 12.8646 12.5230 17.2726 20.0951 5.6824 5.8652 6.1814 5.9502 6.3135 6.3921 6.4686 6.5372 6.7044 6.7603</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">3.1523 5.3176 0.2850 2.6469 2.8994 0.0049 7.8889 4.5477 12.2775 0.4491 2.8769 2.4979 22.8387 2.1887 2.6635 0.0588 25.7404 9.9619 7.1289 9.8335 17.9650 0.0517 0.4672 0.9764 68.8791 22.6794 0.3250 24.5042 14.3901 13.9440 6.0024 0.0172 2.4290 20.9158 7.0822 2.0102 0.0030 10.9086 0.3130 142.7522 9.3413 2.1611 0.1908 31.5042 40.1171 11.0994 12.7355 5.4373 32.7203 21.5192 10.6037 65.9292 193.0699 253.3052 5.1512 38.4582 11.3987 10.3141 5.8436 7.9092 79.7307 85.4448 170.9495 410.0083 73.3452 22.6354 17.6414 8.3850 31.1778 1.6636 5.1114 5.5526 20.1979 2.8422 15.7582</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">0.15 -0.06 0.07 0.05 0.05 0.28 -0.07 0.02 -0.07 0.01 -0.03 -0.08 0.00 0.04 0.14 0.03 -0.09 -0.20 -0.08 0.01 -0.17 0.05 -0.02 0.04 -0.01 0.07 0.13 0.01 0.01 0.09 -0.04 0.00 -0.04 0.03 0.04 0.19 -0.04 0.02 0.00 0.02 0.00 0.07 -0.07 -0.02 -0.18 -0.01 -0.02 -0.08 -0.06 -0.03 -0.21 0.07 -0.13 -0.20 0.05 -0.13 -0.26 -0.14 0.04 -0.22 -0.11 0.04 -0.15 -0.05 0.16 0.08 -0.03 0.07 0.22 0.06 0.01 0.16 -0.10 -0.02 -0.28 0.00 -0.03 -0.10 -0.08 -0.05 -0.32 0.15 0.34 -0.02 0.05 0.04 -0.05 -0.03 0.01 0.09 -0.06 -0.11 -0.04 0.02 0.04 0.02 -0.16 -0.14 0.03 -0.25 -0.22 0.07 0.04 0.12 -0.02 0.00 0.08 -0.01 0.04 0.00 -0.03 0.02 -0.02 0.03 0.04 0.03 -0.02 0.00 0.01 0.05 0.06 -0.03 -0.07 0.01 -0.06 0.04 0.06 -0.07 -0.07 0.03 -0.08 -0.01 -0.19 0.01 0.12 -0.12 -0.25 -0.04 -0.27 -0.39 0.03 -0.34 -0.13 0.18 -0.01 0.07 -0.02 -0.03 0.07 -0.02 0.09 -0.02 -0.12 -0.01 -0.06 0.08 0.07 -0.09 -0.11 0.03 -0.11 -0.01 0.15 0.14 -0.03 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                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
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                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
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                  <bond atomRefs2="a7 a20" order="S"/>
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                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
