<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286375</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.11297"
                        y3="2.56935"
                        z3="0.74173"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.19981"
                        y3="1.57387"
                        z3="-1.17504"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.04325"
                        y3="-0.98586"
                        z3="0.95473"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.6309"
                        y3="1.88504"
                        z3="-0.14247"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.6539"
                        y3="-0.94945"
                        z3="0.98328"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.57033"
                        y3="-0.11593"
                        z3="-0.01309"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.69727"
                        y3="-1.20861"
                        z3="-0.00262"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.20571"
                        y3="-1.39749"
                        z3="-0.10675"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.91169"
                        y3="0.32584"
                        z3="0.18428"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.53242"
                        y3="0.93045"
                        z3="0.16903"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.17921"
                        y3="0.08161"
                        z3="-0.07456"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.60614"
                        y3="-1.11685"
                        z3="-0.19215"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.43138"
                        y3="-2.5160"
                        z3="-0.25379"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.10133"
                        y3="2.22518"
                        z3="0.30381"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.21834"
                        y3="1.45954"
                        z3="0.01738"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.01452"
                        y3="-2.35194"
                        z3="-0.28374"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.70279"
                        y3="2.47463"
                        z3="0.2280"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.09594"
                        y3="-1.10411"
                        z3="-0.18572"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.78516"
                        y3="-1.29656"
                        z3="-1.49546"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.21253"
                        y3="-1.57641"
                        z3="-0.90837"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.11455"
                        y3="-1.77612"
                        z3="0.84907"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.43464"
                        y3="0.54324"
                        z3="1.13377"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.54193"
                        y3="0.74303"
                        z3="-0.6224"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.85497"
                        y3="-3.51338"
                        z3="-0.33396"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.78506"
                        y3="3.05516"
                        z3="0.4623"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.59767"
                        y3="-3.2543"
                        z3="-0.36935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.35814"
                        y3="3.50986"
                        z3="0.33365"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.82649"
                        y3="-0.33476"
                        z3="-2.04359"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.82761"
                        y3="-1.6264"
                        z3="-1.36297"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.27496"
                        y3="-2.01967"
                        z3="-2.14124"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.28523"
                        y3="-0.77757"
                        z3="1.91916"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <formula concise="C14H12N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.1613999999999</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/C14H12N2O3/c1-8(15-17)11-6-4-9-2-3-10-5-7-12(16(18)19)14(11)13(9)10/h4-7,17H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,7,9,13,14,16,17,18,8,10,12,15,6,11,5,4,3,1,2/E:(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:31O1O1ONN2C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s7;s6s9;s6;s11;s8;s10;s4s11;s12s13;s14s15;s5s12;s18;s7;s7;s9;s9;s13;s14;s16;s17;s19;s19;s19;s3;/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-24910.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=000286375.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">000286375</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 3 4 5 6 6 6 7 7 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">4 4 5 31 15 18 8 10 11 8 9 20 21 13 10 22 23 14 12 15 16 18 16 24 17 25 17 26 27 19 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2176 1.2193 1.3901 1.0159 1.4839 1.3045 1.4335 1.4331 1.4064 1.5071 1.5606 1.1051 1.1052 1.3683 1.506 1.1056 1.1054 1.3713 1.4377 1.4371 1.3853 1.4899 1.4266 1.0866 1.4226 1.087 1.3868 1.0938 1.0962 1.4925 1.1078 1.1014 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">5 1 1 2 3 8 8 10 8 8 8 9 9 20 6 6 7 7 7 7 10 10 22 6 6 9 6 6 12 11 11 16 8 8 16 10 10 17 4 4 11 12 12 13 14 14 15 5 5 12 18 18 18 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 4 4 4 5 6 6 6 7 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 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">31 2 15 15 18 10 11 11 9 20 21 20 21 21 7 13 13 10 22 23 22 23 23 9 14 14 12 15 15 16 18 18 16 24 24 17 25 25 11 17 17 13 26 26 15 27 27 12 19 19 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">102.3097 125.0072 117.3763 117.5296 113.9517 111.3159 124.1345 124.5444 105.5142 111.2925 111.2571 111.1834 111.1436 106.5393 108.7916 119.1433 132.0626 105.5268 111.1733 111.2239 111.2816 111.2999 106.4288 108.8442 119.3963 131.7571 115.2652 113.9227 130.8 120.2576 122.5993 117.1237 118.0519 122.5246 119.4183 117.9938 122.5163 119.4898 122.0995 116.024 121.8577 123.0997 119.3374 117.5572 122.1886 118.0041 119.8055 115.6308 127.1687 117.1864 109.8459 111.7238 112.789 106.5122 107.3841 108.3015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">31 1 1 2 2 3 3 10 10 11 11 8 8 11 11 8 8 10 10 9 9 20 20 21 21 8 8 8 20 20 20 21 21 21 6 6 7 7 7 7 22 22 23 23 6 6 9 9 6 6 15 15 6 6 12 12 11 11 18 18 11 11 16 16 8 8 24 24 10 10 25 25 4 4 11 11 5 5 5 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">5 15 15 15 15 18 18 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">18 11 17 11 17 12 19 7 13 7 13 9 14 9 14 12 15 12 15 6 13 6 13 6 13 10 22 23 10 22 23 10 22 23 16 24 16 24 6 14 6 14 6 14 17 25 17 25 16 18 16 18 4 17 4 17 13 26 13 26 5 19 5 19 12 26 12 26 15 27 15 27 14 27 14 27 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">175.6766 -126.7917 54.7595 56.4268 -122.022 178.038 -0.5444 0.9067 -178.5973 -179.8909 0.6051 -0.7009 178.8055 -179.8994 -0.393 -2.232 178.8942 176.8659 -2.0079 -0.7263 178.6901 119.9828 -60.6007 -121.3678 58.0486 0.3073 -120.4622 121.1268 -120.4732 118.7573 0.3464 121.0229 0.2535 -118.1575 1.0716 -179.7639 -178.2959 0.8686 0.2147 -179.2088 120.9135 -58.51 -120.5552 60.0213 1.2796 -178.8557 -179.3467 0.5181 2.2176 -176.1372 -179.1424 2.5028 -174.7288 3.63 6.6167 -175.0245 -0.6931 -179.7991 177.7497 -1.3563 76.9482 -104.3216 -101.4551 77.275 -1.0352 178.0857 179.7735 -1.1056 0.3637 179.8764 -179.5053 0.0074 175.4567 -4.0474 -2.9961 177.4997 -99.1652 18.8087 141.0875 82.2716 -159.7545 -37.4757</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 49890 LenC2= 8746 LenP2D= 29244.</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= 214 RedAO= T EigKep= 2.54D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 23 out of a maximum of 181</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="87">0.00047 0.00092 0.00606 0.00842 0.01305 0.01404 0.01500 0.01583 0.01603 0.01675 0.01844 0.01952 0.01975 0.02026 0.02099 0.02101 0.02180 0.02207 0.02370 0.03650 0.03809 0.03888 0.04785 0.05606 0.05920 0.07413 0.07705 0.08226 0.08309 0.08413 0.09096 0.10627 0.15298 0.15698 0.15975 0.15989 0.16002 0.16045 0.16350 0.16701 0.21609 0.22340 0.22714 0.22832 0.23671 0.24639 0.24721 0.24844 0.24961 0.25092 0.25633 0.26061 0.26377 0.30294 0.30673 0.31533 0.32419 0.32855 0.33002 0.33083 0.33103 0.33126 0.33343 0.33536 0.34013 0.34226 0.34411 0.34652 0.35010 0.35176 0.35234 0.36322 0.38114 0.39115 0.39847 0.41051 0.43536 0.44883 0.45365 0.47244 0.47836 0.49812 0.50516 0.62106 0.74323 0.82978 0.95145</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.27750386D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00055249 0.00000029</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000048 0.00000041</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.44200 2.44237 2.77320 1.87384 2.79208 2.49690 2.69592 2.69948 2.71131 2.88204 2.97347 2.09009 2.08907 2.63577 2.87982 2.09021 2.08921 2.63812 2.73522 2.72972 2.66937 2.82041 2.69938 2.06921 2.69537 2.06810 2.65563 2.07105 2.06753 2.85445 2.09045 2.08709 2.07952 1.77905 2.16014 2.06566 2.05599 1.92371 1.94173 2.16595 2.17549 1.82857 1.93812 1.94854 1.94094 1.94820 1.86135 1.91180 2.07095 2.30040 1.83190 1.94246 1.95116 1.93451 1.94579 1.85987 1.90967 2.08217 2.29131 2.02714 1.98079 2.27517 2.06871 2.15732 2.05350 2.06634 2.12720 2.08895 2.06330 2.13003 2.08924 2.14122 2.00480 2.13154 2.16007 2.05891 2.06288 2.12704 2.09970 2.05587 1.99812 2.16401 2.12089 1.89165 1.94117 1.94849 1.86138 1.89464 1.92353 3.09601 -2.59618 0.65710 0.60012 -2.42978 3.12253 0.00057 0.01688 -3.13292 -3.12846 0.00493 0.01287 -3.13743 -3.12496 0.00793 -0.09872 3.05580 3.03863 -0.09003 -0.03794 3.11331 2.05910 -1.07284 -2.14930 1.00196 0.04345 -2.05021 2.15541 -2.05172 2.13781 0.06024 2.15502 0.06136 -2.01620 0.06006 -3.12196 -3.09190 0.00926 -0.03565 3.11605 2.06329 -1.06820 -2.15114 1.00056 0.05404 -3.12538 -3.09848 0.00528 0.12491 -2.92265 -3.03224 0.20339 -2.90685 0.11504 0.24997 -3.01132 -0.06740 3.13062 2.98579 -0.09938 0.79686 -2.36383 -2.25146 0.87104 -0.02933 3.05572 -3.13140 -0.04635 -0.02820 3.07605 -3.13288 -0.02862 2.96838 -0.13677 -0.06221 3.11583 -1.15866 0.88218 3.03864 2.00388 -2.23846 -0.08200</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">0.00016 -0.00003 -0.00010 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00002 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">0.00004 -0.00004 -0.00024 -0.00001 0.00005 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00007 -0.00003 -0.00007 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00001 0.00008 -0.00001 -0.00003 0.00004 0.00009 0.00003 -0.00003 -0.00001 0.00002 0.00020 -0.00020 0.00012 -0.00014 0.00001 0.00000 0.00000 0.00001 0.00002 0.00012 -0.00015 0.00021 -0.00020 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00003 -0.00006 0.00009 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00005 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00006 0.00004 0.00000 -0.00005 0.00003 0.00000 -0.00009 0.00006 0.00000 0.00000 -0.00031 -0.00002 0.00007 0.00007 0.00016 -0.00008 -0.00001 -0.00047 -0.00030 -0.00039 -0.00021 -0.00034 -0.00007 -0.00043 -0.00015 0.00014 0.00004 0.00023 0.00013 0.00105 0.00084 0.00130 0.00110 0.00132 0.00111 -0.00119 -0.00152 -0.00151 -0.00151 -0.00183 -0.00182 -0.00151 -0.00183 -0.00182 0.00011 0.00005 0.00033 0.00027 0.00098 0.00066 0.00124 0.00092 0.00125 0.00094 0.00008 -0.00002 0.00042 0.00033 0.00004 -0.00003 0.00016 0.00009 0.00006 -0.00004 -0.00005 -0.00016 -0.00014 -0.00005 -0.00008 0.00001 0.00010 0.00002 0.00003 -0.00004 0.00007 -0.00003 0.00012 0.00003 0.00001 -0.00001 0.00010 0.00008 -0.00012 -0.00010 -0.00003 -0.00001 -0.00084 -0.00074 -0.00080 -0.00076 -0.00066 -0.00072</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">0.00016 -0.00001 -0.00012 0.00003 -0.00011 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00006 0.00001 0.00011 -0.00007 0.00001 0.00006 0.00006 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00009 -0.00009 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00005 -0.00002 0.00003 -0.00004 0.00002 0.00001 0.00003 -0.00004 0.00004 -0.00004 0.00000 0.00009 -0.00003 0.00000 0.00001 0.00012 -0.00019 0.00025 -0.00021 -0.00013 -0.00012 -0.00004 0.00006 0.00022 -0.00003 -0.00004 -0.00003 -0.00004 0.00007 0.00003 0.00006 0.00003 0.00004 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00005 0.00012 0.00007 0.00008 0.00015 0.00010 0.00004 0.00011 0.00006 0.00000 0.00004 -0.00001 0.00003 -0.00007 -0.00003 -0.00013 -0.00008 -0.00009 -0.00005 0.00001 -0.00005 -0.00003 -0.00010 -0.00001 0.00001 0.00006 0.00009 0.00006 -0.00002 -0.00001 -0.00010 -0.00002 -0.00010 -0.00003 -0.00012 -0.00021 -0.00037 -0.00019 -0.00034 0.00002 0.00010 -0.00001 0.00007 -0.00006 -0.00002 0.00000 0.00004 -0.00002 -0.00005 0.00006 0.00003 0.00067 0.00073 0.00046 0.00084 0.00090 0.00063</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">0.00020 -0.00005 -0.00036 0.00002 -0.00006 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00006 -0.00001 -0.00008 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00004 0.00003 0.00002 0.00019 -0.00008 -0.00002 0.00010 0.00015 0.00003 -0.00001 -0.00002 0.00002 0.00017 -0.00020 0.00012 -0.00016 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00010 -0.00013 0.00016 -0.00019 0.00005 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00006 0.00001 0.00003 0.00003 -0.00004 0.00001 -0.00004 0.00003 0.00001 0.00008 -0.00003 -0.00005 0.00013 -0.00003 -0.00009 0.00008 0.00012 -0.00019 -0.00006 -0.00023 -0.00006 -0.00005 0.00012 -0.00002 0.00021 -0.00050 -0.00034 -0.00042 -0.00025 -0.00028 -0.00004 -0.00036 -0.00013 0.00018 0.00001 0.00027 0.00011 0.00103 0.00083 0.00128 0.00108 0.00133 0.00113 -0.00114 -0.00139 -0.00144 -0.00142 -0.00168 -0.00172 -0.00146 -0.00172 -0.00176 0.00011 0.00009 0.00032 0.00030 0.00090 0.00063 0.00111 0.00084 0.00116 0.00088 0.00009 -0.00006 0.00039 0.00023 0.00003 -0.00002 0.00022 0.00018 0.00012 -0.00006 -0.00007 -0.00025 -0.00016 -0.00015 -0.00011 -0.00010 -0.00012 -0.00034 -0.00016 -0.00039 0.00009 0.00008 0.00011 0.00010 -0.00005 -0.00004 0.00010 0.00012 -0.00014 -0.00015 0.00004 0.00002 -0.00017 -0.00001 -0.00034 0.00008 0.00024 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.44220 2.44231 2.77284 1.87386 2.79202 2.49691 2.69591 2.69945 2.71133 2.88205 2.97346 2.09006 2.08908 2.63575 2.87985 2.09019 2.08922 2.63810 2.73522 2.72966 2.66936 2.82033 2.69935 2.06920 2.69534 2.06809 2.65566 2.07105 2.06751 2.85449 2.09040 2.08713 2.07954 1.77924 2.16005 2.06563 2.05609 1.92386 1.94177 2.16594 2.17547 1.82859 1.93830 1.94833 1.94105 1.94803 1.86141 1.91179 2.07095 2.30041 1.83191 1.94256 1.95103 1.93468 1.94560 1.85992 1.90966 2.08219 2.29130 2.02715 1.98079 2.27515 2.06867 2.15736 2.05351 2.06634 2.12720 2.08895 2.06331 2.12999 2.08926 2.14116 2.00481 2.13157 2.16010 2.05887 2.06289 2.12700 2.09973 2.05588 1.99820 2.16397 2.12084 1.89178 1.94115 1.94840 1.86146 1.89477 1.92334 3.09595 -2.59641 0.65705 0.60007 -2.42966 3.12251 0.00077 0.01637 -3.13326 -3.12888 0.00468 0.01259 -3.13747 -3.12532 0.00780 -0.09855 3.05581 3.03891 -0.08992 -0.03691 3.11414 2.06037 -1.07176 -2.14797 1.00309 0.04231 -2.05161 2.15397 -2.05314 2.13613 0.05852 2.15356 0.05965 -2.01796 0.06018 -3.12187 -3.09158 0.00956 -0.03475 3.11667 2.06440 -1.06736 -2.14998 1.00144 0.05413 -3.12545 -3.09810 0.00551 0.12493 -2.92267 -3.03202 0.20356 -2.90673 0.11498 0.24990 -3.01158 -0.06756 3.13047 2.98567 -0.09949 0.79674 -2.36417 -2.25162 0.87066 -0.02924 3.05580 -3.13129 -0.04625 -0.02825 3.07602 -3.13278 -0.02851 2.96824 -0.13692 -0.06217 3.11585 -1.15883 0.88217 3.03830 2.00396 -2.23822 -0.08210</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">0.000159 0.000016 0.002935 0.000552</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">-7.123316e-08</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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 3 4 5 6 6 6 7 7 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">4 4 5 31 15 18 8 10 11 8 9 20 21 13 10 22 23 14 12 15 16 18 16 24 17 25 17 26 27 19 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2922 1.2924 1.4675 0.9916 1.4775 1.3213 1.4266 1.4285 1.4348 1.5251 1.5735 1.106 1.1055 1.3948 1.5239 1.1061 1.1056 1.396 1.4474 1.4445 1.4126 1.4925 1.4284 1.095 1.4263 1.0944 1.4053 1.096 1.0941 1.5105 1.1062 1.1044 1.1004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">5 1 1 2 3 8 8 10 8 8 8 9 9 20 6 6 7 7 7 7 10 10 22 6 6 9 6 6 12 11 11 16 8 8 16 10 10 17 4 4 11 12 12 13 14 14 15 5 5 12 18 18 18 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 4 4 4 5 6 6 6 7 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 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">31 2 15 15 18 10 11 11 9 20 21 20 21 21 7 13 13 10 22 23 22 23 23 9 14 14 12 15 15 16 18 18 16 24 24 17 25 25 11 17 17 13 26 26 15 27 27 12 19 19 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">101.9319 123.7667 118.3535 117.7995 110.2206 111.2532 124.1 124.6464 104.7692 111.0462 111.6428 111.2074 111.6235 106.6478 109.5382 118.6566 131.8031 104.96 111.2948 111.7934 110.8395 111.4855 106.5628 109.4159 119.2996 131.2821 116.1464 113.4909 130.3576 118.5281 123.6055 117.6571 118.3925 121.8795 119.6877 118.2183 122.0419 119.7046 122.6828 114.8665 122.1282 123.7629 117.967 118.1941 121.8704 120.3039 117.7926 114.4837 123.9885 121.518 108.3837 111.2211 111.6403 106.6493 108.5551 110.2102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">31 1 1 2 2 3 3 10 10 11 11 8 8 11 11 8 8 10 10 9 9 20 20 21 21 8 8 8 20 20 20 21 21 21 6 6 7 7 7 7 22 22 23 23 6 6 9 9 6 6 15 15 6 6 12 12 11 11 18 18 11 11 16 16 8 8 24 24 10 10 25 25 4 4 11 11 5 5 5 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">5 15 15 15 15 18 18 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">18 11 17 11 17 12 19 7 13 7 13 9 14 9 14 12 15 12 15 6 13 6 13 6 13 10 22 23 10 22 23 10 22 23 16 24 16 24 6 14 6 14 6 14 17 25 17 25 16 18 16 18 4 17 4 17 13 26 13 26 5 19 5 19 12 26 12 26 15 27 15 27 14 27 14 27 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">177.3886 -148.7502 37.6493 34.3844 -139.2161 178.908 0.0324 0.9669 -179.5032 -179.2474 0.2825 0.7373 -179.7616 -179.047 0.4541 -5.6564 175.0842 174.1009 -5.1586 -2.174 178.3794 117.9776 -61.4689 -123.1455 57.4079 2.4896 -117.4684 123.4959 -117.5546 122.4874 3.4517 123.4738 3.5158 -115.5198 3.4415 -178.8752 -177.1529 0.5304 -2.0426 178.5364 118.2178 -61.2032 -123.2514 57.3276 3.0961 -179.0713 -177.53 0.3025 7.1567 -167.4555 -173.7346 11.6532 -166.5503 6.5915 14.3221 -172.5361 -3.8617 179.3711 171.0729 -5.6943 45.6564 -135.4372 -128.9994 49.9069 -1.6802 175.0801 -179.4158 -2.6555 -1.6159 176.2448 -179.5006 -1.64 170.0758 -7.8364 -3.5641 178.5237 -66.3864 50.5454 174.1013 114.814 -128.2541</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.112974"
                                 y3="2.569347"
                                 z3="0.741734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.199806"
                                 y3="1.573874"
                                 z3="-1.175038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.043251"
                                 y3="-0.985863"
                                 z3="0.95473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.630895"
                                 y3="1.885044"
                                 z3="-0.142469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.653899"
                                 y3="-0.949447"
                                 z3="0.983276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.570328"
                                 y3="-0.11593"
                                 z3="-0.013086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.697269"
                                 y3="-1.208615"
                                 z3="-0.00262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.20571"
                                 y3="-1.397485"
                                 z3="-0.106745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.911686"
                                 y3="0.325843"
                                 z3="0.184277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.532423"
                                 y3="0.930449"
                                 z3="0.169032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.179207"
                                 y3="0.081612"
                                 z3="-0.074564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.60614"
                                 y3="-1.116846"
                                 z3="-0.192148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.431383"
                                 y3="-2.516002"
                                 z3="-0.25379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.101325"
                                 y3="2.225183"
                                 z3="0.303808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.218335"
                                 y3="1.45954"
                                 z3="0.017379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.014515"
                                 y3="-2.351941"
                                 z3="-0.283742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.70279"
                                 y3="2.474628"
                                 z3="0.227996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.095937"
                                 y3="-1.104112"
                                 z3="-0.185721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.785155"
                                 y3="-1.296557"
                                 z3="-1.495464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.212525"
                                 y3="-1.576414"
                                 z3="-0.908374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.114551"
                                 y3="-1.77612"
                                 z3="0.849071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.434639"
                                 y3="0.543243"
                                 z3="1.133768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.541934"
                                 y3="0.743029"
                                 z3="-0.622402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.854972"
                                 y3="-3.513375"
                                 z3="-0.333962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.785062"
                                 y3="3.055159"
                                 z3="0.462298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.597672"
                                 y3="-3.254299"
                                 z3="-0.36935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.358137"
                                 y3="3.509861"
                                 z3="0.33365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.826485"
                                 y3="-0.334761"
                                 z3="-2.043592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.827614"
                                 y3="-1.6264"
                                 z3="-1.36297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.274963"
                                 y3="-2.01967"
                                 z3="-2.14124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.285232"
                                 y3="-0.777574"
                                 z3="1.91916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1613999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O3/c1-8(15-17)11-6-4-9-2-3-10-5-7-12(16(18)19)14(11)13(9)10/h4-7,17H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,7,9,13,14,16,17,18,8,10,12,15,6,11,5,4,3,1,2/E:(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:31O1O1ONN2C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s7;s6s9;s6;s11;s8;s10;s4s11;s12s13;s14s15;s5s12;s18;s7;s7;s9;s9;s13;s14;s16;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.161602 0.000000 4.051031 3.806108 0.000000 1.217574 1.219297 3.907098 0.000000 3.568312 3.351368 1.390122 3.216858 0.000000 4.620301 4.291792 5.762440 3.777362 4.419455 0.000000 6.970365 6.625127 7.802678 6.162760 6.432456 2.391223 0.000000 5.925091 5.420221 6.351825 5.049338 5.000468 1.433480 1.507071 0.000000 6.452953 6.384015 8.099086 5.766981 6.735850 2.390831 1.560598 2.442316 0.000000 4.959202 4.961301 6.894132 4.282698 5.576284 1.433075 2.441705 2.366869 1.506037 0.000000 3.479836 3.016221 4.475277 2.556061 3.195090 1.406421 3.747882 2.509079 3.749406 2.513462 0.000000 4.090318 3.278081 3.625771 3.172370 2.367057 2.402272 4.308558 2.827110 4.757499 3.764631 1.437671 0.000000 6.278082 5.546289 5.811494 5.362755 4.546862 2.416110 2.628039 1.368315 3.797353 3.642676 2.889233 2.472435 0.000000 4.250946 4.594662 6.963500 3.774165 5.757787 2.421402 3.798935 3.647352 2.626630 1.371257 2.903894 4.329607 4.820640 0.000000 2.312146 2.315417 4.635580 1.483890 3.559234 2.383768 4.738291 3.748866 4.286047 2.805282 1.437073 2.613821 4.312776 2.459486 0.000000 5.458652 4.594524 4.457067 4.547458 3.269978 2.737436 3.866381 2.396591 4.751580 4.161604 2.448073 1.385302 1.426649 5.064588 3.830441 0.000000 2.863813 3.347376 5.918450 2.435352 4.854081 2.742578 4.752512 4.167023 3.862150 2.394895 2.468240 3.845582 5.066493 1.422628 1.386807 4.902180 0.000000 3.788768 2.856772 2.259788 3.025424 1.304529 3.801027 5.797041 4.312363 6.186534 5.068235 2.567991 1.489865 3.800007 5.379670 3.184172 2.453710 4.561953 0.000000 4.516868 2.946978 2.771784 3.644928 2.506365 4.749901 6.652679 5.181453 7.092347 6.000562 3.564512 2.545395 4.561578 6.286312 4.058735 3.228042 5.418294 1.492476 0.000000 7.740938 7.149365 8.483970 6.834754 7.149770 3.148930 1.105059 2.168394 2.214266 3.204358 4.439813 4.893232 3.007666 4.514276 5.450372 4.314498 5.479098 6.367259 7.027839 0.000000 7.594516 7.429036 8.196670 6.884579 6.820067 3.157945 1.105244 2.168092 2.213900 3.207974 4.448730 4.878904 2.993847 4.512296 5.471299 4.292450 5.485864 6.331868 7.302929 1.771467 0.000000 6.865131 7.099905 8.616544 6.341917 7.245560 3.155006 2.214520 3.205218 1.105566 2.167734 4.447682 5.470229 4.505979 2.993678 4.871970 5.470733 4.298531 6.863181 7.900832 2.951715 2.358591 0.000000 7.034494 6.815187 8.898416 6.295900 7.564568 3.152700 2.215063 3.210241 1.105436 2.167863 4.446458 5.490621 4.520253 3.001869 4.856220 5.494639 4.296585 6.903908 7.655611 2.360107 2.948559 1.770751 0.000000 7.341745 6.559629 6.545080 6.428909 5.351519 3.424415 2.969135 2.156765 4.386142 4.523219 3.974847 3.438100 1.086558 5.779143 5.399252 2.176863 6.123684 4.629925 5.272016 3.104806 3.085988 5.026436 5.041819 0.000000 4.929995 5.451971 7.949730 4.608209 6.774259 3.428903 4.384979 4.526091 2.965762 2.159681 3.990073 5.416103 5.777808 1.086957 3.429919 6.121212 2.174344 6.445434 7.334683 5.036652 5.025773 3.079237 3.099858 6.681672 0.000000 6.119273 5.150458 4.332552 5.247082 3.371944 3.830993 4.771355 3.372784 5.784309 5.253519 3.437840 2.144802 2.162291 6.145116 4.744864 1.093779 5.904966 2.627132 3.144196 5.122874 5.086709 6.481114 6.515997 2.466543 7.207204 0.000000 2.675348 3.545033 6.322143 2.612081 5.420314 3.838749 5.790241 5.262083 4.773677 3.377571 3.457101 4.755282 6.148818 2.165639 2.153175 5.904233 1.096201 5.251759 6.027238 6.501471 6.505221 5.104790 5.106227 7.211939 2.472503 6.867433 0.000000 4.086684 2.188607 3.300665 3.157727 3.093470 4.847969 6.891194 5.495793 7.127605 5.934169 3.617267 2.994901 5.107900 6.028840 3.777508 3.903507 5.050600 2.139459 1.107792 7.237270 7.656566 7.974361 7.581228 5.911215 7.018583 4.036632 5.529396 0.000000 4.997406 3.595390 2.414233 4.318036 2.709380 5.765543 7.658261 6.166969 8.130313 7.023858 4.542236 3.465309 5.447818 7.263963 4.945228 4.056242 6.314599 2.158102 1.101395 8.053135 8.245819 8.899768 8.729947 6.075468 8.305184 3.750981 6.839606 1.770265 0.000000 5.421887 3.721929 3.712227 4.433588 3.324390 4.789523 6.395237 4.960112 7.013137 6.095205 3.835295 2.720114 4.188772 6.568785 4.581949 2.966886 5.888888 2.166645 1.095543 6.618454 7.058836 7.893856 7.510623 4.749081 7.624707 2.734448 6.605604 1.775565 1.780756 0.000000 4.160158 4.410484 1.015906 4.287815 1.888562 6.201526 8.221883 6.827951 8.450847 7.242977 4.964308 4.255402 6.357950 7.239753 5.016084 5.081263 6.190090 3.054532 3.765532 8.991383 8.526344 8.854239 9.310780 7.089659 8.173209 4.996953 6.515890 4.245872 3.420862 4.697960 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6362890 0.3304304 0.2393902</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.96361 -9.94038 -9.93656 -9.93138 -9.93078 -9.92673 -9.92475 -9.92162 -9.92015 -9.91896 -9.91741 -9.91725 -9.91378 -9.88035 -1.16983 -1.00358 -0.99896 -0.83812 -0.80245 -0.78559 -0.76141 -0.71695 -0.69785 -0.67965 -0.64850 -0.63438 -0.59475 -0.58481 -0.55701 -0.54286 -0.50228 -0.50123 -0.48083 -0.46978 -0.46366 -0.44552 -0.44205 -0.43463 -0.42263 -0.41809 -0.40442 -0.39318 -0.38237 -0.37334 -0.36613 -0.35936 -0.34946 -0.34015 -0.33349 -0.33304 -0.32963 -0.31265 -0.31214 -0.30092 -0.27225 -0.27065 -0.25306 -0.24211 -0.23681 -0.21496 -0.20932 -0.19896</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.10876 -0.07732 -0.05681 -0.03296 -0.01730 0.03140 0.04173 0.07299 0.07554 0.08758 0.09537 0.10379 0.11234 0.11517 0.12463 0.12934 0.13848 0.15485 0.16097 0.16474 0.16867 0.17383 0.17842 0.18863 0.19200 0.20614 0.20758 0.21684 0.22240 0.23540 0.24607 0.24776 0.25115 0.25835 0.26833 0.27662 0.28089 0.28575 0.29138 0.29310 0.30275 0.31330 0.31583 0.32623 0.32867 0.33991 0.34883 0.35533 0.36561 0.36949 0.37977 0.38239 0.38831 0.39831 0.40685 0.41293 0.42198 0.42698 0.43066 0.44098 0.44970 0.45741 0.46507 0.47172 0.48451 0.49904 0.52251 0.52290 0.53925 0.54160 0.56602 0.57021 0.57292 0.58047 0.58718 0.60296 0.60975 0.61727 0.63226 0.63889 0.65384 0.65891 0.66930 0.68772 0.70924 0.71881 0.73562 0.74589 0.75657 0.78247 0.80475 0.81180 0.82414 0.84132 0.85012 0.85866 0.87895 0.90429 0.93477 0.94525 0.95227 0.97144 0.98895 0.99325 1.00170 1.03570 1.05764 1.08427 1.11025 1.12669 1.14386 1.15984 1.17164 1.17311 1.17897 1.18992 1.19442 1.21386 1.23913 1.27610 1.32338 1.42064 1.42571 1.45200 1.51980 1.62015 1.69986 1.78018 22.26971 22.50569 22.55872 22.57759 22.60011 22.61591 22.62500 22.65717 22.67057 22.69378 22.70687 22.72782 22.79420 22.82509 31.32838 31.49383 41.46501 41.51053 41.58275</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="214">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="214">-18.79977 -18.79495 -18.79428 -14.21677 -14.03720 -9.96361 -9.94038 -9.93656 -9.93138 -9.93078 -9.92673 -9.92475 -9.92162 -9.92015 -9.91896 -9.91741 -9.91725 -9.91378 -9.88035 -1.16983 -1.00358 -0.99896 -0.83812 -0.80245 -0.78559 -0.76141 -0.71695 -0.69785 -0.67965 -0.64850 -0.63438 -0.59475 -0.58481 -0.55701 -0.54286 -0.50228 -0.50123 -0.48083 -0.46978 -0.46366 -0.44552 -0.44205 -0.43463 -0.42263 -0.41809 -0.40442 -0.39318 -0.38237 -0.37334 -0.36613 -0.35936 -0.34946 -0.34015 -0.33349 -0.33304 -0.32963 -0.31265 -0.31214 -0.30092 -0.27225 -0.27065 -0.25306 -0.24211 -0.23681 -0.21496 -0.20932 -0.19896 -0.10876 -0.07732 -0.05681 -0.03296 -0.01730 0.03140 0.04173 0.07299 0.07554 0.08758 0.09537 0.10379 0.11234 0.11517 0.12463 0.12934 0.13848 0.15485 0.16097 0.16474 0.16867 0.17383 0.17842 0.18863 0.19200 0.20614 0.20758 0.21684 0.22240 0.23540 0.24607 0.24776 0.25115 0.25835 0.26833 0.27662 0.28089 0.28575 0.29138 0.29310 0.30275 0.31330 0.31583 0.32623 0.32867 0.33991 0.34883 0.35533 0.36561 0.36949 0.37977 0.38239 0.38831 0.39831 0.40685 0.41293 0.42198 0.42698 0.43066 0.44098 0.44970 0.45741 0.46507 0.47172 0.48451 0.49904 0.52251 0.52290 0.53925 0.54160 0.56602 0.57021 0.57292 0.58047 0.58718 0.60296 0.60975 0.61727 0.63226 0.63889 0.65384 0.65891 0.66930 0.68772 0.70924 0.71881 0.73562 0.74589 0.75657 0.78247 0.80475 0.81180 0.82414 0.84132 0.85012 0.85866 0.87895 0.90429 0.93477 0.94525 0.95227 0.97144 0.98895 0.99325 1.00170 1.03570 1.05764 1.08427 1.11025 1.12669 1.14386 1.15984 1.17164 1.17311 1.17897 1.18992 1.19442 1.21386 1.23913 1.27610 1.32338 1.42064 1.42571 1.45200 1.51980 1.62015 1.69986 1.78018 22.26971 22.50569 22.55872 22.57759 22.60011 22.61591 22.62500 22.65717 22.67057 22.69378 22.70687 22.72782 22.79420 22.82509 31.32838 31.49383 41.46501 41.51053 41.58275</array>
                     <matrix cols="214"
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                  </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>
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                           </atom>
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                           <atom elementType="N"
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                           </atom>
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                           </atom>
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                           </atom>
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                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.107959"
                                 y3="2.212041"
                                 z3="0.575212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.198324"
                                 y3="1.493426"
                                 z3="0.036144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.042309"
                                 y3="-2.294468"
                                 z3="-0.603862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.71947"
                                 y3="2.491217"
                                 z3="0.406199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.100409"
                                 y3="-1.092721"
                                 z3="-0.22348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.971265"
                                 y3="-1.770963"
                                 z3="-1.25461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.293372"
                                 y3="-1.429036"
                                 z3="-0.986861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.144097"
                                 y3="-1.889569"
                                 z3="0.719481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.389432"
                                 y3="0.387421"
                                 z3="1.379585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.641309"
                                 y3="0.833395"
                                 z3="-0.317634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.898856"
                                 y3="-3.441593"
                                 z3="-0.765436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.79289"
                                 y3="3.018024"
                                 z3="0.856192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.576312"
                                 y3="-3.180462"
                                 z3="-0.786717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.342297"
                                 y3="3.510756"
                                 z3="0.529922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.586682"
                                 y3="-0.999016"
                                 z3="-1.753683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.674428"
                                 y3="-2.478706"
                                 z3="-0.780843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.369521"
                                 y3="-2.286653"
                                 z3="-2.018102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.244951"
                                 y3="-0.087682"
                                 z3="1.727454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1613999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O3/c1-8(15-17)11-6-4-9-2-3-10-5-7-12(16(18)19)14(11)13(9)10/h4-7,17H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,7,9,13,14,16,17,18,8,10,12,15,6,11,5,4,3,1,2/E:(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:31O1O1ONN2C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s7;s6s9;s6;s11;s8;s10;s4s11;s12s13;s14s15;s5s12;s18;s7;s7;s9;s9;s13;s14;s16;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.279674 0.000000 4.130036 3.573034 0.000000 1.292249 1.292444 3.790977 0.000000 3.550157 2.962299 1.467514 2.936579 0.000000 4.779146 4.260271 5.732531 3.792212 4.282218 0.000000 7.146225 6.584051 7.863642 6.188123 6.422465 2.411739 0.000000 6.117361 5.318820 6.423549 5.055974 5.009560 1.426618 1.525108 0.000000 6.553933 6.424951 8.050659 5.789160 6.586110 2.410465 1.573491 2.454657 0.000000 5.030633 5.006737 6.780046 4.287301 5.338287 1.428503 2.456881 2.356548 1.523937 0.000000 3.657791 2.944872 4.402294 2.564092 2.990848 1.434762 3.795469 2.527624 3.797129 2.535657 0.000000 4.344100 3.100526 3.670104 3.196096 2.368110 2.446183 4.378974 2.877428 4.822007 3.798488 1.447416 0.000000 6.525232 5.364865 5.980676 5.372227 4.700470 2.426760 2.665945 1.394790 3.836036 3.654972 2.900115 2.505717 0.000000 4.217003 4.717071 6.758896 3.766955 5.411039 2.437495 3.837858 3.660334 2.660554 1.396031 2.927614 4.362577 4.850892 0.000000 2.380425 2.373736 4.451465 1.477506 3.202857 2.407771 4.781980 3.763941 4.329664 2.828856 1.444505 2.624771 4.327666 2.475064 0.000000 5.744337 4.391076 4.661558 4.576167 3.488874 2.759211 3.908615 2.425015 4.794686 4.179382 2.458313 1.412570 1.428449 5.095660 3.849110 0.000000 2.795846 3.503654 5.688229 2.429839 4.466006 2.770365 4.798426 4.187760 3.902310 2.422046 2.494113 3.876520 5.098000 1.426326 1.405301 4.937767 0.000000 4.109059 2.770576 2.289066 3.132102 1.321300 3.843531 5.856950 4.355425 6.239895 5.098642 2.591110 1.492498 3.829502 5.410150 3.220790 2.485986 4.603566 0.000000 5.098908 3.324613 2.675843 4.128357 2.501782 5.028900 6.855301 5.333615 7.407699 6.343940 3.850935 2.620355 4.537301 6.709031 4.473420 3.127165 5.877584 1.510507 0.000000 7.825230 7.054014 8.575456 6.797563 7.164532 3.151583 1.106029 2.181925 2.226720 3.199689 4.466051 4.960999 3.042273 4.524770 5.455516 4.355135 5.484685 6.447968 7.277607 0.000000 7.871211 7.403130 8.276644 6.962466 6.853980 3.190929 1.105487 2.188996 2.231589 3.244991 4.509510 4.945363 3.029883 4.581471 5.546911 4.328954 5.569335 6.365375 7.385085 1.773690 0.000000 6.999590 7.147189 8.489651 6.376410 7.030789 3.150210 2.227877 3.198016 1.106091 2.178334 4.466964 5.490856 4.523713 3.030078 4.906687 5.479423 4.340744 6.846801 8.110331 2.984763 2.383403 0.000000 7.042673 6.882561 8.873100 6.292813 7.423683 3.189241 2.233790 3.244901 1.105561 2.186051 4.512114 5.588819 4.583398 3.019222 4.897228 5.569224 4.318926 7.012100 8.100117 2.384852 2.955903 1.772820 0.000000 7.608833 6.365291 6.783288 6.445181 5.589042 3.438048 2.996857 2.181195 4.420347 4.537227 3.994185 3.480294 1.094976 5.814175 5.421725 2.188326 6.161323 4.669586 5.171883 3.135781 3.107227 5.046328 5.098735 0.000000 4.852580 5.618732 7.722325 4.610219 6.410115 3.447170 4.418414 4.539790 2.990019 2.183508 4.021396 5.456002 5.812481 1.094390 3.456043 6.157924 2.186113 6.481381 7.785588 5.042285 5.092045 3.121372 3.093077 6.719794 0.000000 6.427909 4.914068 4.631273 5.279420 3.723303 3.854236 4.818084 3.407285 5.830075 5.272634 3.445101 2.156033 2.172755 6.175698 4.760798 1.095953 5.938858 2.645519 2.818051 5.178935 5.120282 6.487007 6.599594 2.488995 7.243749 0.000000 2.442008 3.725051 6.012489 2.568690 4.964821 3.863626 5.843534 5.280916 4.830101 3.418468 3.464453 4.760895 6.170738 2.192321 2.146091 5.922506 1.094088 5.265589 6.485431 6.504857 6.607051 5.182321 5.134989 7.241269 2.520841 6.881117 0.000000 4.760258 2.873670 2.725874 3.892782 2.851424 5.550261 7.537524 6.039185 7.939250 6.760830 4.262634 3.287766 5.386200 6.939998 4.571293 4.021176 5.948929 2.135254 1.106216 7.928946 8.165449 8.680897 8.551011 6.085552 7.977907 3.841361 6.402325 0.000000 5.807362 4.250930 2.549928 4.970246 2.800621 5.842821 7.572316 6.051990 8.199581 7.178733 4.699932 3.397009 5.139842 7.568222 5.341217 3.725506 6.739105 2.170056 1.104443 8.039284 7.982943 8.826549 8.963038 5.655871 8.644081 3.176605 7.329791 1.773021 0.000000 5.782650 3.803263 3.761893 4.673775 3.394806 4.960779 6.522550 5.036538 7.236755 6.323951 3.988081 2.709679 4.099234 6.856482 4.819027 2.795900 6.184427 2.172225 1.100433 6.796551 7.076669 8.023615 7.859899 4.595878 7.940507 2.351765 6.888856 1.791482 1.808446 0.000000 4.017364 4.017741 0.991593 3.973199 1.933538 6.105321 8.268001 6.899071 8.318451 7.013561 4.810852 4.298002 6.591238 6.853893 4.662148 5.355888 5.748209 3.068437 3.653549 9.059233 8.639382 8.654438 9.164954 7.430315 7.741816 5.417126 5.951948 3.658164 3.511986 4.730951 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6176303 0.3291458 0.2337611</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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 49890 LenC2= 8730 LenP2D= 29084.</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= 214 RedAO= T EigKep= 2.59D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31.</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">-874.215199413893</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.196549071819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018650342074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.546605099689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.350056027870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.573125576458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026520476769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.600334786757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027209210299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.603781073114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003446286357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.609842825072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006061751958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.610109906952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267081881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.610151653293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041746341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.610157328481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005675188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.610069610935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000087717546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.610069903911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000292976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.610069871128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000032783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.610070031994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.610070187442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.610070190486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.610070190792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.610070190860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.610070190862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-874.610070191</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">8.716031386563e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.864662393832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.707048690969e+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=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   939524096 MDV=   674739014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674739014 LenY=   674692777</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.06813060e+00 -6.96571730e-01 1.54706371e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037460153 0.055336009 0.071898617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042466525 -0.025025774 -0.082729910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044677283 0.004729582 0.019455079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071022414 -0.021987211 0.011928768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037954445 0.004219285 0.012943588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020816019 -0.001734982 0.000939876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009311663 -0.005339181 0.000276924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004792911 0.021579164 0.002779914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010519208 0.002104173 0.000976123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001016091 -0.020110502 -0.002956010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009135014 -0.000287376 -0.002335449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012197530 0.011864902 0.003893751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009214442 -0.012766250 -0.002364404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003810833 0.012152444 0.001578871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001386684 -0.009172469 0.001078027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007316239 -0.013371295 -0.002482153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465884 0.014044310 0.002579550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003697205 -0.002635427 -0.009855851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016664066 -0.000008311 -0.008752622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000615295 -0.000607761 -0.000258649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000569531 -0.000701829 -0.000018094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000481095 0.000510151 0.000072991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000533306 0.000651517 0.000051093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002859448 -0.005061680 -0.000076597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003215938 0.003790028 0.000457998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002906526 0.000254399 0.000181269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002718145 -0.001491197 -0.000624326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001501817 -0.001961327 0.001095760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001583933 -0.000431080 0.001333511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005081356 -0.003458472 -0.000961249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001710082 -0.005083843 -0.020106396</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.082729910</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018710544</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">-874.635041490611</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635106228476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064737865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635038872557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000067355918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635031134914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007737644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635039379074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008244160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635039473191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635039606485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635039628840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635039629616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635039629714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635039629741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635039629733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-874.635039630</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.705742216726e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.836298042061e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.693659431188e+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=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   939524096 MDV=   674739014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674739014 LenY=   674692777</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=  23005 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="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="214">-18.792607 -18.788709 -18.787908 -14.198233 -14.039810 -9.969676 -9.947117 -9.946145 -9.939615 -9.936700 -9.934772 -9.932444 -9.928146 -9.926748 -9.925466 -9.925088 -9.923978 -9.921878 -9.891442 -1.096677 -0.972117 -0.940644 -0.835308 -0.803565 -0.781892 -0.759958 -0.713716 -0.695841 -0.680239 -0.649665 -0.636207 -0.596597 -0.581580 -0.558602 -0.541875 -0.494014 -0.480946 -0.470897 -0.466708 -0.450770 -0.440281 -0.435716 -0.432228 -0.419513 -0.413325 -0.396379 -0.391519 -0.382778 -0.376680 -0.366541 -0.356199 -0.351813 -0.344306 -0.335456 -0.331491 -0.323703 -0.318630 -0.312473 -0.300698 -0.272795 -0.257251 -0.247197 -0.241505 -0.227198 -0.225348 -0.218907 -0.194566 -0.124249 -0.086470 -0.062502 -0.040599 -0.010043 0.022018 0.035484 0.064774 0.071032 0.080164 0.081344 0.092335 0.102047 0.107795 0.118122 0.121636 0.134305 0.146761 0.157885 0.159125 0.162793 0.166356 0.170661 0.177520 0.185744 0.193594 0.204349 0.206092 0.219278 0.226092 0.236405 0.240069 0.243001 0.249046 0.254549 0.262523 0.274467 0.278191 0.282001 0.289732 0.294961 0.298309 0.310777 0.319302 0.323507 0.342470 0.347445 0.351055 0.352751 0.364274 0.369652 0.374710 0.383004 0.392201 0.398722 0.403952 0.412430 0.418771 0.427712 0.435218 0.438725 0.443178 0.457772 0.462069 0.480499 0.492356 0.504647 0.509436 0.525917 0.538400 0.542810 0.558837 0.563004 0.576743 0.586334 0.594864 0.603884 0.615655 0.620839 0.633537 0.649856 0.657801 0.670759 0.692404 0.703522 0.709642 0.725866 0.741428 0.760195 0.788980 0.795242 0.807688 0.843915 0.851308 0.868215 0.885068 0.895111 0.928753 0.937970 0.952884 0.961240 0.965689 0.974137 0.984930 0.996610 1.038003 1.053062 1.080929 1.105998 1.113906 1.130323 1.146982 1.159863 1.168148 1.178523 1.194522 1.201261 1.206186 1.224730 1.279177 1.353295 1.408650 1.423913 1.434470 1.506106 1.610321 1.640163 1.745799 22.267044 22.500136 22.550329 22.563478 22.598304 22.607544 22.618166 22.636445 22.665145 22.679134 22.695295 22.719001 22.771426 22.803719 31.348766 31.494299 41.456215 41.479837 41.556833</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">29.118315 29.116517 29.116871 22.047105 22.047566 15.953485 15.953100 15.953537 15.953016 15.954064 15.954122 15.953006 15.949902 15.954414 15.957100 15.954567 15.957137 15.954438 15.955366 2.493111 2.480843 2.822884 1.511842 1.949329 1.621615 1.655552 1.761185 1.663205 1.659093 1.509404 1.813653 1.681655 1.552451 1.398166 1.694923 2.209156 1.429653 1.490544 1.846841 1.666371 1.643727 0.902286 2.148487 1.477478 1.582857 1.483604 1.498138 1.320439 1.353613 1.468234 1.150558 1.025028 1.493383 1.426808 1.377948 1.500450 1.529601 1.631536 1.154818 1.336209 2.425389 1.812479 1.737577 2.030804 2.366784 1.889867 1.803901 2.442090 1.703960 1.465972 1.886086 1.790170 1.903901 2.152651 2.225374 1.115305 1.710072 1.796033 1.398877 1.235255 1.780001 1.434529 1.469073 1.299168 1.452283 1.472568 1.463749 1.216451 1.568953 1.282949 1.678820 1.116546 2.162286 1.380985 1.331673 1.678800 1.803211 1.385320 1.488906 1.671470 1.267101 1.743391 1.931277 1.720600 1.298795 1.798289 1.471668 1.486275 1.601203 1.864303 1.416965 1.752775 1.833365 1.493943 1.698372 2.024995 1.692623 2.311591 1.908333 1.635581 2.061741 2.055634 1.691900 2.483729 2.120748 2.111629 1.755415 1.986941 1.828301 2.077073 2.104505 2.030178 1.849835 2.293707 2.511532 2.271947 2.479521 2.084852 2.093263 2.765957 2.306659 2.270883 2.182217 2.628792 2.431156 2.462115 3.319001 2.187552 2.516897 2.633079 2.322793 2.547484 2.212243 2.177266 2.357703 2.436634 2.344562 2.187174 2.467687 2.466330 2.523765 2.869987 2.614402 2.776132 2.832054 2.987082 2.846045 2.972936 3.000737 3.006552 2.923421 2.805493 2.544567 2.475474 2.797714 2.844937 2.756451 2.673896 2.706523 2.781813 2.848739 2.991555 3.048331 2.741159 3.096375 2.880307 2.733433 3.374928 3.723333 3.442671 3.228009 2.888769 5.003819 4.812092 5.324776 57.412578 57.409961 57.420215 57.413466 57.410121 57.405546 57.410592 57.399055 57.384609 57.384829 57.399870 57.396562 57.393016 57.383167 80.066864 80.065778 105.851237 105.849844 105.839293</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.705742216726D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6585.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T18:44:22.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.159555 -0.177863 -0.407900 0.001623 -0.039248 -0.191783 -0.555869 0.339182 -0.556396 0.331939 0.209666 0.347845 -0.449569 -0.449084 0.227445 -0.395453 -0.370677 -0.037359 -0.811873 0.240039 0.240052 0.242419 0.241603 0.253664 0.258227 0.247215 0.255134 0.294194 0.258236 0.235382 0.378765</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="62">-9.96968 -9.94712 -9.94614 -9.93961 -9.93670 -9.93477 -9.93244 -9.92815 -9.92675 -9.92547 -9.92509 -9.92398 -9.92188 -9.89144 -1.09668 -0.97212 -0.94064 -0.83531 -0.80356 -0.78189 -0.75996 -0.71372 -0.69584 -0.68024 -0.64966 -0.63621 -0.59660 -0.58158 -0.55860 -0.54187 -0.49401 -0.48095 -0.47090 -0.46671 -0.45077 -0.44028 -0.43572 -0.43223 -0.41951 -0.41332 -0.39638 -0.39152 -0.38278 -0.37668 -0.36654 -0.35620 -0.35181 -0.34431 -0.33546 -0.33149 -0.32370 -0.31863 -0.31247 -0.30070 -0.27279 -0.25725 -0.24720 -0.24151 -0.22720 -0.22535 -0.21891 -0.19457</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.12425 -0.08647 -0.06250 -0.04060 -0.01004 0.02202 0.03548 0.06477 0.07103 0.08016 0.08134 0.09234 0.10205 0.10779 0.11812 0.12164 0.13430 0.14676 0.15789 0.15913 0.16279 0.16636 0.17066 0.17752 0.18574 0.19359 0.20435 0.20609 0.21928 0.22609 0.23640 0.24007 0.24300 0.24905 0.25455 0.26252 0.27447 0.27819 0.28200 0.28973 0.29496 0.29831 0.31078 0.31930 0.32351 0.34247 0.34745 0.35105 0.35275 0.36427 0.36965 0.37471 0.38300 0.39220 0.39872 0.40395 0.41243 0.41877 0.42771 0.43522 0.43872 0.44318 0.45777 0.46207 0.48050 0.49236 0.50465 0.50944 0.52592 0.53840 0.54281 0.55884 0.56300 0.57674 0.58633 0.59486 0.60388 0.61565 0.62084 0.63354 0.64986 0.65780 0.67076 0.69240 0.70352 0.70964 0.72587 0.74143 0.76020 0.78898 0.79524 0.80769 0.84391 0.85131 0.86822 0.88507 0.89511 0.92875 0.93797 0.95288 0.96124 0.96569 0.97414 0.98493 0.99661 1.03800 1.05306 1.08093 1.10600 1.11391 1.13032 1.14698 1.15986 1.16815 1.17852 1.19452 1.20126 1.20619 1.22473 1.27918 1.35330 1.40865 1.42391 1.43447 1.50611 1.61032 1.64016 1.74580 22.26704 22.50014 22.55033 22.56348 22.59830 22.60754 22.61817 22.63645 22.66515 22.67913 22.69529 22.71900 22.77143 22.80372 31.34877 31.49430 41.45622 41.47984 41.55683</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="214">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="214">-18.79261 -18.78871 -18.78791 -14.19823 -14.03981 -9.96968 -9.94712 -9.94614 -9.93961 -9.93670 -9.93477 -9.93244 -9.92815 -9.92675 -9.92547 -9.92509 -9.92398 -9.92188 -9.89144 -1.09668 -0.97212 -0.94064 -0.83531 -0.80356 -0.78189 -0.75996 -0.71372 -0.69584 -0.68024 -0.64966 -0.63621 -0.59660 -0.58158 -0.55860 -0.54187 -0.49401 -0.48095 -0.47090 -0.46671 -0.45077 -0.44028 -0.43572 -0.43223 -0.41951 -0.41332 -0.39638 -0.39152 -0.38278 -0.37668 -0.36654 -0.35620 -0.35181 -0.34431 -0.33546 -0.33149 -0.32370 -0.31863 -0.31247 -0.30070 -0.27279 -0.25725 -0.24720 -0.24151 -0.22720 -0.22535 -0.21891 -0.19457 -0.12425 -0.08647 -0.06250 -0.04060 -0.01004 0.02202 0.03548 0.06477 0.07103 0.08016 0.08134 0.09234 0.10205 0.10779 0.11812 0.12164 0.13430 0.14676 0.15789 0.15913 0.16279 0.16636 0.17066 0.17752 0.18574 0.19359 0.20435 0.20609 0.21928 0.22609 0.23640 0.24007 0.24300 0.24905 0.25455 0.26252 0.27447 0.27819 0.28200 0.28973 0.29496 0.29831 0.31078 0.31930 0.32351 0.34247 0.34745 0.35105 0.35275 0.36427 0.36965 0.37471 0.38300 0.39220 0.39872 0.40395 0.41243 0.41877 0.42771 0.43522 0.43872 0.44318 0.45777 0.46207 0.48050 0.49236 0.50465 0.50944 0.52592 0.53840 0.54281 0.55884 0.56300 0.57674 0.58633 0.59486 0.60388 0.61565 0.62084 0.63354 0.64986 0.65780 0.67076 0.69240 0.70352 0.70964 0.72587 0.74143 0.76020 0.78898 0.79524 0.80769 0.84391 0.85131 0.86822 0.88507 0.89511 0.92875 0.93797 0.95288 0.96124 0.96569 0.97414 0.98493 0.99661 1.03800 1.05306 1.08093 1.10600 1.11391 1.13032 1.14698 1.15986 1.16815 1.17852 1.19452 1.20126 1.20619 1.22473 1.27918 1.35330 1.40865 1.42391 1.43447 1.50611 1.61032 1.64016 1.74580 22.26704 22.50014 22.55033 22.56348 22.59830 22.60754 22.61817 22.63645 22.66515 22.67913 22.69529 22.71900 22.77143 22.80372 31.34877 31.49430 41.45622 41.47984 41.55683</array>
                        <matrix cols="214"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  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="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.13276 0.85883 0.99033 0.93168 1.22959 0.94860 1.10831 0.39808 0.26395 0.34527 1.13276 0.85882 0.98956 0.93822 1.21190 1.13939 0.93572 0.38399 0.36034 0.25573 1.13252 0.85924 0.96484 0.93728 0.93581 1.26802 1.17199 0.28225 0.48742 0.37863 1.15966 0.83049 0.89207 0.65801 0.99580 0.95993 0.95073 0.20033 0.18534 0.15586 1.16025 0.82974 0.92701 0.83983 0.74528 0.95368 1.05255 0.03569 0.28259 0.26236 1.17431 0.81362 0.75071 0.50888 0.91960 0.91870 0.78950 -0.04126 0.10209 0.22520 1.17426 0.81419 0.72136 0.66202 0.87396 0.87188 0.92769 0.12434 0.14657 0.23353 1.17441 0.81375 0.75963 0.40399 0.89793 0.92167 0.76039 -0.11636 -0.10269 0.18045 1.17426 0.81418 0.72153 0.66249 0.88864 0.85671 0.92958 0.13755 0.13068 0.23480 1.17443 0.81371 0.76263 0.41031 0.89773 0.92778 0.74451 -0.12129 -0.07760 0.16918 1.17431 0.81371 0.75105 0.46722 0.91749 0.90356 0.79061 -0.13806 -0.11358 0.18919 1.17434 0.81384 0.75275 0.44683 0.89919 0.90510 0.79483 -0.13669 -0.16254 0.19551 1.17434 0.81405 0.74652 0.57391 0.91034 0.93452 0.78173 0.10209 0.16985 0.23482 1.17433 0.81406 0.74519 0.58365 0.91060 0.92970 0.79055 0.13441 0.10519 0.24006 1.17435 0.81378 0.75981 0.41323 0.78990 0.92611 0.85941 -0.02689 -0.14822 0.17429 1.17440 0.81399 0.75389 0.55921 0.92202 0.92424 0.75690 0.11949 0.12303 0.24641 1.17439 0.81398 0.75557 0.57017 0.91545 0.94579 0.74520 0.10455 0.15506 0.21061 1.17442 0.81384 0.76961 0.40658 0.90222 0.80099 0.84401 0.00222 0.17968 0.04909 1.17417 0.81430 0.72540 0.71593 0.92128 0.92373 0.89494 0.17561 0.22108 0.19317 0.51010 0.24761 0.51048 0.24913 0.50947 0.24551 0.50995 0.24750 0.51529 0.23698 0.51433 0.23187 0.51556 0.24670 0.50813 0.22012 0.49962 0.22631 0.50376 0.25026 0.51154 0.26398 0.48488 0.14475</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.207405 -0.206419 -0.418015 0.011767 -0.088993 -0.161333 -0.549800 0.306817 -0.550437 0.298617 0.244487 0.316837 -0.442182 -0.427755 0.264235 -0.393574 -0.390771 0.057339 -0.759604 0.242290 0.240390 0.245016 0.242552 0.247730 0.253802 0.237746 0.271755 0.274078 0.245986 0.224478 0.370367</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.28667263e+00 -1.03057798e+00 2.12810525e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.8121 -2.6195 0.5409</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3981</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.7113 2.4489 5.0617</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.2515 -0.0633 -6.1882 -7.7113 2.4489 5.0617</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.7983 -37.0685 32.9937 -32.5315 -19.3004 35.4318 14.3141 -7.4345 0.4756 4.8623</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3481.9225 -1842.2964 -390.5846 -8.8096 177.0990 -94.4381 -99.6287 106.8511 -133.8133 -954.8512 -609.3817 -398.9556 -2.4901 2.3552 -6.2120</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">-874.6350396</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.145E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.455E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.6478315,-0.047027,-4.6008045,-5.7331472,1.8207052,3.7632815</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.2866726 -1.030578 0.2128105</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="2.03389619"
                        y3="2.97438132"
                        z3="0.35843169">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000060281 0.000127797 0.000076562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005428 0.000031263 0.000019034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000109184 0.000017838 0.000009250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000084478 -0.000173286 -0.000089549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000117566 -0.000030421 -0.000011946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022453 -0.000003868 0.000001474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008066 -0.000000320 -0.000005762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013341 -0.000013472 -0.000004095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014496 -0.000009465 0.000001491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014042 0.000008910 -0.000001257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014543 0.000002480 0.000002797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018208 0.000011360 -0.000002436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007343 0.000004283 -0.000002334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011837 -0.000007260 0.000005546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017425 0.000010169 0.000003015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000011735 -0.000001269 0.000000490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000021642 0.000009062 -0.000000202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000039251 0.000013289 0.000000671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000017395 0.000058876 -0.000021836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003370 -0.000001317 0.000000101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006721 0.000000807 0.000004928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002515 -0.000007764 0.000003603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004686 -0.000007344 -0.000001514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002892 0.000000965 -0.000002364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005588 -0.000006166 -0.000000088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006612 0.000006761 -0.000006186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002634 -0.000004937 0.000003414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004203 -0.000008032 0.000005925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000035 -0.000017723 -0.000001828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005046 -0.000020281 0.000006945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000015391 0.000009065 0.000006152</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.13862573"
                        y3="1.44680087"
                        z3="-1.33048609"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.02931709"
                        y3="-0.59988884"
                        z3="0.90623429"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.54463369"
                        y3="1.98821726"
                        z3="-0.31833271"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.56592836"
                        y3="-0.49944833"
                        z3="0.86148668"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.60663687"
                        y3="-0.09934987"
                        z3="-0.01430527"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.75300542"
                        y3="-1.19859121"
                        z3="-0.04973765"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.24708898"
                        y3="-1.35520237"
                        z3="-0.2331565"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.95205758"
                        y3="0.30561295"
                        z3="0.36694149"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.55467249"
                        y3="0.91247491"
                        z3="0.32929334"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.19158505"
                        y3="0.11159821"
                        z3="-0.12233834"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.61362139"
                        y3="-1.06908968"
                        z3="-0.35175363"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.46097557"
                        y3="-2.45752652"
                        z3="-0.56833653"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.10795867"
                        y3="2.21204097"
                        z3="0.57521242"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.1983235"
                        y3="1.49342604"
                        z3="0.03614393"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.04230852"
                        y3="-2.2944678"
                        z3="-0.6038616"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.71947011"
                        y3="2.4912166"
                        z3="0.40619854"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.10040924"
                        y3="-1.09272073"
                        z3="-0.22348042"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.97126543"
                        y3="-1.77096316"
                        z3="-1.25461033"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.29337198"
                        y3="-1.42903612"
                        z3="-0.98686063"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.14409661"
                        y3="-1.88956913"
                        z3="0.71948136"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.38943185"
                        y3="0.38742097"
                        z3="1.37958549"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.64130878"
                        y3="0.83339506"
                        z3="-0.31763436"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.89885589"
                        y3="-3.44159261"
                        z3="-0.7654359"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.79288988"
                        y3="3.01802447"
                        z3="0.85619188"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.57631171"
                        y3="-3.18046151"
                        z3="-0.78671727"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.34229718"
                        y3="3.51075608"
                        z3="0.52992174"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.58668176"
                        y3="-0.99901581"
                        z3="-1.75368343"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.67442772"
                        y3="-2.47870641"
                        z3="-0.78084264"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.36952074"
                        y3="-2.28665305"
                        z3="-2.01810163"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.24495088"
                        y3="-0.08768156"
                        z3="1.72745409"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.1613999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12N2O3/c1-8(15-17)11-6-4-9-2-3-10-5-7-12(16(18)19)14(11)13(9)10/h4-7,17H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,7,9,13,14,16,17,18,8,10,12,15,6,11,5,4,3,1,2/E:(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:31O1O1ONN2C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s7;s6s9;s6;s11;s8;s10;s4s11;s12s13;s14s15;s5s12;s18;s7;s7;s9;s9;s13;s14;s16;s17;s19;s19;s19;s3;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286375</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12N2O3)]</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="2.0339"
                        y3="2.97438"
                        z3="0.35843"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.13863"
                        y3="1.4468"
                        z3="-1.33049"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.02932"
                        y3="-0.59989"
                        z3="0.90623"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.54463"
                        y3="1.98822"
                        z3="-0.31833"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.56593"
                        y3="-0.49945"
                        z3="0.86149"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.60664"
                        y3="-0.09935"
                        z3="-0.01431"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.75301"
                        y3="-1.19859"
                        z3="-0.04974"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.24709"
                        y3="-1.3552"
                        z3="-0.23316"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.95206"
                        y3="0.30561"
                        z3="0.36694"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.55467"
                        y3="0.91248"
                        z3="0.32929"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.19159"
                        y3="0.1116"
                        z3="-0.12234"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.61362"
                        y3="-1.06909"
                        z3="-0.35175"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.46098"
                        y3="-2.45753"
                        z3="-0.56834"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.10796"
                        y3="2.21204"
                        z3="0.57521"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.19832"
                        y3="1.49343"
                        z3="0.03614"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.04231"
                        y3="-2.29447"
                        z3="-0.60386"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.71947"
                        y3="2.49122"
                        z3="0.4062"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.10041"
                        y3="-1.09272"
                        z3="-0.22348"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.97127"
                        y3="-1.77096"
                        z3="-1.25461"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.29337"
                        y3="-1.42904"
                        z3="-0.98686"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.1441"
                        y3="-1.88957"
                        z3="0.71948"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.38943"
                        y3="0.38742"
                        z3="1.37959"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.64131"
                        y3="0.8334"
                        z3="-0.31763"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.89886"
                        y3="-3.44159"
                        z3="-0.76544"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.79289"
                        y3="3.01802"
                        z3="0.85619"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.57631"
                        y3="-3.18046"
                        z3="-0.78672"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.3423"
                        y3="3.51076"
                        z3="0.52992"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.58668"
                        y3="-0.99902"
                        z3="-1.75368"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.67443"
                        y3="-2.47871"
                        z3="-0.78084"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.36952"
                        y3="-2.28665"
                        z3="-2.0181"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.24495"
                        y3="-0.08768"
                        z3="1.72745"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <formula concise="C14H12N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.1613999999999</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/C14H12N2O3/c1-8(15-17)11-6-4-9-2-3-10-5-7-12(16(18)19)14(11)13(9)10/h4-7,17H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,7,9,13,14,16,17,18,8,10,12,15,6,11,5,4,3,1,2/E:(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:31O1O1ONN2C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s7;s6s9;s6;s11;s8;s10;s4s11;s12s13;s14s15;s5s12;s18;s7;s7;s9;s9;s13;s14;s16;s17;s19;s19;s19;s3;/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-25981.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=000286375-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">000286375</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000231 0.000061 0.024827 0.005933</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">-1.495699e-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">1397.4293435683</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="2.033896"
                                 y3="2.974381"
                                 z3="0.358432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.138626"
                                 y3="1.446801"
                                 z3="-1.330486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.029317"
                                 y3="-0.599889"
                                 z3="0.906234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.544634"
                                 y3="1.988217"
                                 z3="-0.318333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.565928"
                                 y3="-0.499448"
                                 z3="0.861487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.606637"
                                 y3="-0.09935"
                                 z3="-0.014305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.753005"
                                 y3="-1.198591"
                                 z3="-0.049738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.247089"
                                 y3="-1.355202"
                                 z3="-0.233157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.952058"
                                 y3="0.305613"
                                 z3="0.366941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.554672"
                                 y3="0.912475"
                                 z3="0.329293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.191585"
                                 y3="0.111598"
                                 z3="-0.122338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.613621"
                                 y3="-1.06909"
                                 z3="-0.351754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.460976"
                                 y3="-2.457527"
                                 z3="-0.568337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.107959"
                                 y3="2.212041"
                                 z3="0.575212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.198324"
                                 y3="1.493426"
                                 z3="0.036144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.042309"
                                 y3="-2.294468"
                                 z3="-0.603862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.71947"
                                 y3="2.491217"
                                 z3="0.406199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.100409"
                                 y3="-1.092721"
                                 z3="-0.22348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.971265"
                                 y3="-1.770963"
                                 z3="-1.25461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.293372"
                                 y3="-1.429036"
                                 z3="-0.986861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.144097"
                                 y3="-1.889569"
                                 z3="0.719481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.389432"
                                 y3="0.387421"
                                 z3="1.379585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.641309"
                                 y3="0.833395"
                                 z3="-0.317634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.898856"
                                 y3="-3.441593"
                                 z3="-0.765436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.79289"
                                 y3="3.018024"
                                 z3="0.856192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.576312"
                                 y3="-3.180462"
                                 z3="-0.786717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.342297"
                                 y3="3.510756"
                                 z3="0.529922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.586682"
                                 y3="-0.999016"
                                 z3="-1.753683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.674428"
                                 y3="-2.478706"
                                 z3="-0.780843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.369521"
                                 y3="-2.286653"
                                 z3="-2.018102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.244951"
                                 y3="-0.087682"
                                 z3="1.727454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1613999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O3/c1-8(15-17)11-6-4-9-2-3-10-5-7-12(16(18)19)14(11)13(9)10/h4-7,17H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,7,9,13,14,16,17,18,8,10,12,15,6,11,5,4,3,1,2/E:(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:31O1O1ONN2C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s7;s6s9;s6;s11;s8;s10;s4s11;s12s13;s14s15;s5s12;s18;s7;s7;s9;s9;s13;s14;s16;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.279674 0.000000 4.130036 3.573034 0.000000 1.292249 1.292444 3.790977 0.000000 3.550156 2.962299 1.467514 2.936579 0.000000 4.779146 4.260271 5.732531 3.792213 4.282218 0.000000 7.146224 6.584051 7.863642 6.188123 6.422464 2.411738 0.000000 6.117360 5.318820 6.423549 5.055974 5.009560 1.426618 1.525107 0.000000 6.553933 6.424951 8.050659 5.789161 6.586110 2.410465 1.573491 2.454657 0.000000 5.030632 5.006737 6.780045 4.287301 5.338286 1.428503 2.456881 2.356548 1.523938 0.000000 3.657791 2.944872 4.402293 2.564092 2.990847 1.434762 3.795468 2.527623 3.797130 2.535657 0.000000 4.344100 3.100526 3.670104 3.196096 2.368111 2.446183 4.378973 2.877427 4.822007 3.798487 1.447416 0.000000 6.525232 5.364866 5.980677 5.372228 4.700471 2.426761 2.665945 1.394790 3.836037 3.654973 2.900116 2.505717 0.000000 4.217004 4.717071 6.758897 3.766956 5.411039 2.437495 3.837857 3.660333 2.660554 1.396030 2.927614 4.362578 4.850892 0.000000 2.380425 2.373736 4.451464 1.477506 3.202856 2.407772 4.781980 3.763941 4.329665 2.828856 1.444505 2.624771 4.327667 2.475064 0.000000 5.744337 4.391077 4.661558 4.576167 3.488874 2.759210 3.908614 2.425015 4.794686 4.179381 2.458313 1.412570 1.428449 5.095660 3.849111 0.000000 2.795846 3.503654 5.688229 2.429840 4.466005 2.770366 4.798426 4.187760 3.902311 2.422046 2.494113 3.876520 5.098001 1.426326 1.405302 4.937768 0.000000 4.109059 2.770577 2.289066 3.132102 1.321300 3.843531 5.856949 4.355425 6.239895 5.098642 2.591110 1.492498 3.829502 5.410150 3.220790 2.485986 4.603567 0.000000 5.098907 3.324613 2.675843 4.128356 2.501782 5.028900 6.855300 5.333614 7.407698 6.343939 3.850934 2.620355 4.537301 6.709030 4.473420 3.127165 5.877584 1.510507 0.000000 7.825229 7.054014 8.575456 6.797563 7.164532 3.151583 1.106029 2.181925 2.226720 3.199689 4.466051 4.960998 3.042273 4.524770 5.455516 4.355135 5.484686 6.447968 7.277606 0.000000 7.871211 7.403130 8.276645 6.962467 6.853980 3.190929 1.105487 2.188997 2.231589 3.244991 4.509510 4.945363 3.029883 4.581471 5.546911 4.328954 5.569336 6.365375 7.385085 1.773690 0.000000 6.999590 7.147189 8.489651 6.376411 7.030789 3.150210 2.227877 3.198016 1.106091 2.178334 4.466964 5.490856 4.523713 3.030078 4.906688 5.479422 4.340744 6.846800 8.110331 2.984763 2.383403 0.000000 7.042673 6.882562 8.873100 6.292814 7.423683 3.189241 2.233790 3.244901 1.105560 2.186052 4.512114 5.588819 4.583398 3.019222 4.897229 5.569224 4.318927 7.012100 8.100117 2.384852 2.955903 1.772819 0.000000 7.608833 6.365292 6.783288 6.445181 5.589042 3.438049 2.996857 2.181196 4.420347 4.537228 3.994185 3.480294 1.094976 5.814176 5.421725 2.188326 6.161324 4.669586 5.171883 3.135781 3.107228 5.046329 5.098735 0.000000 4.852580 5.618732 7.722325 4.610220 6.410114 3.447170 4.418413 4.539789 2.990018 2.183508 4.021395 5.456001 5.812481 1.094390 3.456044 6.157924 2.186113 6.481380 7.785587 5.042285 5.092045 3.121371 3.093077 6.719794 0.000000 6.427909 4.914069 4.631272 5.279420 3.723303 3.854236 4.818084 3.407286 5.830076 5.272634 3.445101 2.156033 2.172756 6.175698 4.760799 1.095953 5.938859 2.645519 2.818051 5.178936 5.120283 6.487008 6.599595 2.488996 7.243749 0.000000 2.442007 3.725051 6.012489 2.568690 4.964821 3.863626 5.843534 5.280916 4.830101 3.418467 3.464453 4.760895 6.170739 2.192322 2.146091 5.922507 1.094087 5.265589 6.485430 6.504857 6.607051 5.182321 5.134990 7.241270 2.520842 6.881118 0.000000 4.760258 2.873671 2.725874 3.892782 2.851424 5.550261 7.537524 6.039185 7.939251 6.760830 4.262634 3.287766 5.386200 6.939998 4.571293 4.021176 5.948929 2.135254 1.106216 7.928946 8.165450 8.680897 8.551012 6.085552 7.977907 3.841361 6.402325 0.000000 5.807362 4.250929 2.549927 4.970245 2.800622 5.842821 7.572316 6.051990 8.199581 7.178732 4.699932 3.397010 5.139843 7.568223 5.341217 3.725507 6.739106 2.170056 1.104443 8.039284 7.982944 8.826549 8.963038 5.655872 8.644080 3.176605 7.329791 1.773020 0.000000 5.782650 3.803263 3.761893 4.673774 3.394806 4.960779 6.522550 5.036538 7.236756 6.323951 3.988081 2.709679 4.099235 6.856483 4.819027 2.795901 6.184427 2.172225 1.100433 6.796551 7.076670 8.023615 7.859900 4.595879 7.940507 2.351766 6.888856 1.791482 1.808446 0.000000 4.017364 4.017741 0.991593 3.973199 1.933538 6.105321 8.268000 6.899071 8.318451 7.013561 4.810852 4.298002 6.591238 6.853893 4.662148 5.355888 5.748209 3.068437 3.653549 9.059233 8.639383 8.654438 9.164954 7.430315 7.741816 5.417126 5.951948 3.658164 3.511986 4.730951 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12N2O3</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="2.013109"
                                 y3="2.894292"
                                 z3="0.040615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.139159"
                                 y3="1.118308"
                                 z3="-1.38308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.903271"
                                 y3="-0.584702"
                                 z3="1.215811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.523972"
                                 y3="1.822916"
                                 z3="-0.491181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.445059"
                                 y3="-0.46612"
                                 z3="1.101116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.684499"
                                 y3="-0.133482"
                                 z3="0.017837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.853889"
                                 y3="-1.185622"
                                 z3="0.074659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.34673"
                                 y3="-1.396342"
                                 z3="-0.025444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.031297"
                                 y3="0.368763"
                                 z3="0.24285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.619432"
                                 y3="0.936778"
                                 z3="0.162972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.261976"
                                 y3="0.032222"
                                 z3="-0.068835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.522345"
                                 y3="-1.184217"
                                 z3="-0.080179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.576015"
                                 y3="-2.551708"
                                 z3="-0.154159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.150658"
                                 y3="2.250562"
                                 z3="0.218865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.15498"
                                 y3="1.414495"
                                 z3="-0.11425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.153492"
                                 y3="-2.421942"
                                 z3="-0.161634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.750974"
                                 y3="2.474516"
                                 z3="0.060327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.002907"
                                 y3="-1.214237"
                                 z3="0.105799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.892119"
                                 y3="-2.061934"
                                 z3="-0.773032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.367262"
                                 y3="-1.550872"
                                 z3="-0.834374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.287306"
                                 y3="-1.739747"
                                 z3="0.927418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.500927"
                                 y3="0.616812"
                                 z3="1.213085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.684052"
                                 y3="0.794602"
                                 z3="-0.541265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.030142"
                                 y3="-3.546452"
                                 z3="-0.210954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.825462"
                                 y3="3.102969"
                                 z3="0.344291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.44981"
                                 y3="-3.336708"
                                 z3="-0.180168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.354154"
                                 y3="3.493835"
                                 z3="0.036874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.542365"
                                 y3="-1.389402"
                                 z3="-1.363451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.561701"
                                 y3="-2.69889"
                                 z3="-0.168266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.304725"
                                 y3="-2.680393"
                                 z3="-1.468322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.102835"
                                 y3="0.046382"
                                 z3="1.954163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1613999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O3/c1-8(15-17)11-6-4-9-2-3-10-5-7-12(16(18)19)14(11)13(9)10/h4-7,17H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,7,9,13,14,16,17,18,8,10,12,15,6,11,5,4,3,1,2/E:(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:31O1O1ONN2C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s7;s6s9;s6;s11;s8;s10;s4s11;s12s13;s14s15;s5s12;s18;s7;s7;s9;s9;s13;s14;s16;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6176302 0.3291459 0.2337611</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= 9591 NPrTT= 49890 LenC2= 8730 LenP2D= 29084.</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= 214 RedAO= T EigKep= 2.59D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31.</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">-874.232367477796</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.358985941982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126618464186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.509598349652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150612407670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.243982755010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.265615594642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.185176967001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.941194211991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.445865188375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260688221373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.594164121456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148298933082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.624589803082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030425681626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.634102745099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009512942017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.634932957061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000830211961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635037581881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104624821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635047686213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010104332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635049408221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001722008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635004793423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044614798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635005122843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000329419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635004996990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000125852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635005177878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635005194995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635005200182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635005200473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635005200508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-874.635005200548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-874.635005201</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.705744329593e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.836298564289e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.693659782561e+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=269754515.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158920 IEndB=      158920 NGot=   939524096 MDV=   674738662</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738662 LenY=   674692425</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=  23005 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523568 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=269604878.</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= 23005 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 8.65D+02 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 4.58D+02 8.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 1.48D+00 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 1.28D-03 3.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 2.18D-07 3.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 3.26D-11 6.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 6.21D-15 5.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 466 with 96 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 188.86 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">257.006 7.052 209.069 -0.834 14.916 100.517</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">534.884 36.842 494.463 -4.839 76.678 208.193</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">PT2431.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T18:54:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.79260 -18.78871 -18.78792 -14.19824 -14.03979 -9.96968 -9.94711 -9.94613 -9.93961 -9.93669 -9.93477 -9.93244 -9.92813 -9.92674 -9.92547 -9.92508 -9.92398 -9.92187 -9.89144 -1.09668 -0.97211 -0.94064 -0.83530 -0.80356 -0.78189 -0.75995 -0.71371 -0.69584 -0.68024 -0.64966 -0.63621 -0.59659 -0.58158 -0.55860 -0.54187 -0.49401 -0.48094 -0.47089 -0.46671 -0.45077 -0.44028 -0.43572 -0.43223 -0.41951 -0.41332 -0.39637 -0.39152 -0.38278 -0.37668 -0.36654 -0.35619 -0.35181 -0.34430 -0.33545 -0.33149 -0.32370 -0.31863 -0.31247 -0.30069 -0.27279 -0.25725 -0.24720 -0.24151 -0.22719 -0.22534 -0.21890 -0.19456</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.12425 -0.08647 -0.06250 -0.04059 -0.01004 0.02202 0.03549 0.06478 0.07105 0.08016 0.08135 0.09235 0.10205 0.10779 0.11813 0.12164 0.13430 0.14676 0.15789 0.15912 0.16277 0.16637 0.17068 0.17751 0.18575 0.19360 0.20436 0.20609 0.21929 0.22611 0.23641 0.24010 0.24300 0.24908 0.25458 0.26253 0.27445 0.27820 0.28200 0.28973 0.29494 0.29832 0.31077 0.31932 0.32352 0.34246 0.34745 0.35106 0.35275 0.36428 0.36964 0.37473 0.38299 0.39222 0.39873 0.40397 0.41243 0.41876 0.42773 0.43523 0.43873 0.44318 0.45778 0.46209 0.48047 0.49233 0.50467 0.50945 0.52592 0.53841 0.54281 0.55886 0.56300 0.57676 0.58633 0.59488 0.60389 0.61565 0.62081 0.63354 0.64986 0.65780 0.67076 0.69237 0.70352 0.70965 0.72587 0.74142 0.76021 0.78898 0.79525 0.80770 0.84391 0.85135 0.86822 0.88506 0.89511 0.92875 0.93797 0.95289 0.96125 0.96568 0.97414 0.98491 0.99659 1.03800 1.05308 1.08094 1.10602 1.11397 1.13033 1.14699 1.15987 1.16815 1.17861 1.19452 1.20125 1.20617 1.22471 1.27917 1.35330 1.40866 1.42392 1.43444 1.50610 1.61031 1.64015 1.74580 22.26705 22.50014 22.55033 22.56348 22.59831 22.60755 22.61817 22.63645 22.66515 22.67914 22.69530 22.71901 22.77143 22.80373 31.34876 31.49432 41.45622 41.47983 41.55683</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.207353 -0.206408 -0.418017 0.011753 -0.088991 -0.161000 -0.549710 0.306732 -0.550478 0.298534 0.244248 0.316853 -0.442182 -0.427798 0.264278 -0.393506 -0.390869 0.057406 -0.759728 0.242269 0.240367 0.245026 0.242570 0.247724 0.253780 0.237743 0.271771 0.274109 0.246004 0.224511 0.370364</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.207353 -0.206408 -0.047653 0.011753 -0.088991 -0.161000 -0.067074 0.306732 -0.062882 0.298534 0.244248 0.316853 -0.194458 -0.174018 0.264278 -0.155763 -0.119099 0.057406 -0.015104</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.31663883e+00 -9.42679774e-01 2.85958805e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.57006136e+02 7.05168099e+00 2.09068909e+02 -8.33782826e-01 1.49160226e+01 1.00517233e+02</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">-10.8642 -8.1594 0.0003 0.0006 0.0008 2.5221 46.1403 48.8778 73.2336</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               <property dictRef="cc:thermochemistry">
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                             units="nonsi:hartree">-874.386813</scalar>
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               </property>
               <property>
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                        <array dataType="xsd:double" id="a1.44" size="3">0.000041305 0.000023250 -0.000055136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000050044 0.000039919 -0.000009890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000002509 -0.000010956 0.000002200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000002820 0.000002419 0.000012799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000072511 0.000058751 0.000115261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000032140 0.000178992 0.000018531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000003422 0.000018351 0.000009101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000026727 0.000004661 0.000002369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000052361 0.000032760 0.000003619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000010487 -0.000008985 -0.000006385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000008453 0.000006284 -0.000016164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000009289 -0.000005028 0.000004403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000068003 0.000034531 -0.000041418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000003159 -0.000002581 0.000011762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000016347 -0.000023738 0.000039912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000022533 -0.000056426 -0.000048903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000040440 -0.000150518 -0.000057889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000015569 0.000002339 0.000002335</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.138626"
                        y3="1.446801"
                        z3="-1.330486"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.029317"
                        y3="-0.599889"
                        z3="0.906234"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.544634"
                        y3="1.988217"
                        z3="-0.318333"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.565928"
                        y3="-0.499448"
                        z3="0.861487"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.606637"
                        y3="-0.09935"
                        z3="-0.014305"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.753005"
                        y3="-1.198591"
                        z3="-0.049738"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.247089"
                        y3="-1.355202"
                        z3="-0.233157"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.952058"
                        y3="0.305613"
                        z3="0.366941"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.554672"
                        y3="0.912475"
                        z3="0.329293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.191585"
                        y3="0.111598"
                        z3="-0.122338"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.613621"
                        y3="-1.06909"
                        z3="-0.351754"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.460976"
                        y3="-2.457527"
                        z3="-0.568337"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.107959"
                        y3="2.212041"
                        z3="0.575212"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.198324"
                        y3="1.493426"
                        z3="0.036144"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.042309"
                        y3="-2.294468"
                        z3="-0.603862"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.71947"
                        y3="2.491217"
                        z3="0.406199"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.100409"
                        y3="-1.092721"
                        z3="-0.22348"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.971265"
                        y3="-1.770963"
                        z3="-1.25461"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.293372"
                        y3="-1.429036"
                        z3="-0.986861"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.144097"
                        y3="-1.889569"
                        z3="0.719481"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.389432"
                        y3="0.387421"
                        z3="1.379585"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.641309"
                        y3="0.833395"
                        z3="-0.317634"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.898856"
                        y3="-3.441593"
                        z3="-0.765436"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.79289"
                        y3="3.018024"
                        z3="0.856192"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.576312"
                        y3="-3.180462"
                        z3="-0.786717"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.342297"
                        y3="3.510756"
                        z3="0.529922"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.586682"
                        y3="-0.999016"
                        z3="-1.753683"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.674428"
                        y3="-2.478706"
                        z3="-0.780843"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.369521"
                        y3="-2.286653"
                        z3="-2.018102"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.244951"
                        y3="-0.087682"
                        z3="1.727454"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.1613999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12N2O3/c1-8(15-17)11-6-4-9-2-3-10-5-7-12(16(18)19)14(11)13(9)10/h4-7,17H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,7,9,13,14,16,17,18,8,10,12,15,6,11,5,4,3,1,2/E:(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:31O1O1ONN2C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;s3;;;s6s7;s7;s6s9;s6;s11;s8;s10;s4s11;s12s13;s14s15;s5s12;s18;s7;s7;s9;s9;s13;s14;s16;s17;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
