<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000068830</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.5715" y3="2.4182" z3="0.0002"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.0599"
                        y3="-0.5765"
                        z3="-0.0016"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.4423"
                        y3="1.6109"
                        z3="0.0002"/>
                  <atom elementType="N" id="a4" x3="2.0344" y3="0.5859" z3="0.0000"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.1491"
                        y3="-1.6308"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3817"
                        y3="0.2836"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1450"
                        y3="-1.0937"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1572"
                        y3="-0.8124"
                        z3="0.0000"/>
                  <atom elementType="C" id="a9" x3="0.7746" y3="1.2066" z3="0.0001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6887"
                        y3="0.7846"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2386"
                        y3="-1.9674"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7680"
                        y3="-0.0980"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.1709"
                        y3="1.3894"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5409"
                        y3="-1.3735"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.5437"
                        y3="-1.4728"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.4064"
                        y3="0.8768"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.5914"
                        y3="-0.5469"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.1284"
                        y3="0.4160"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.8642"
                        y3="1.8574"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.0786"
                        y3="-3.0431"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.0241"
                        y3="2.4638"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.6639"
                        y3="-2.4502"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.3544"
                        y3="-2.1959"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.2814"
                        y3="1.5160"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.6043"
                        y3="-0.9335"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.9736"
                        y3="-0.2195"
                        z3="-0.0023"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C 13 H 8 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</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/C13H8N2O3/c16-12-9-7-8(13(17)18)4-5-10(9)14-11-3-1-2-6-15(11)12/h1-7,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,11,13,10,12,6,7,8,9,18,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:26O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s4s5;s1s4s6;s6;s7;s10;s4;s8;s11s12;s13;s14s16;s2s3s12;s10;s11;s13;s14;s15;s16;s17;s2;/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-14379.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=000068830.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000068830</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 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="26">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 4 4 4 5 5 6 6 6 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 18 26 18 8 9 13 7 8 7 9 10 11 14 12 19 15 20 15 18 16 21 17 22 23 17 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2285 1.3612 0.981 1.2354 1.4037 1.4044 1.3918 1.4011 1.2985 1.3975 1.4795 1.3997 1.3998 1.4931 1.3942 1.0871 1.3957 1.0875 1.393 1.4543 1.3376 1.0844 1.3367 1.0837 1.0863 1.4357 1.0836 1.0842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">18 8 8 9 7 7 7 9 5 5 6 4 4 5 1 1 4 6 6 12 7 7 15 10 10 15 4 4 16 8 8 17 11 11 12 13 13 17 14 14 16 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">26 9 13 13 8 9 10 10 6 11 11 5 14 14 4 6 6 12 19 19 15 20 20 15 18 18 16 21 21 17 22 22 12 23 23 17 24 24 16 25 25 3 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">111.8426 121.2482 120.2412 118.5105 118.3892 118.8466 120.7243 120.429 122.2918 118.8376 118.8706 124.0516 117.0918 118.8566 125.7453 119.0821 115.1725 119.7525 120.2636 119.9839 120.6225 120.1619 119.2156 120.0084 120.0273 119.9643 122.2067 117.4797 120.3136 119.7292 118.59 121.6808 120.0217 117.5133 122.465 119.9369 121.3181 118.745 120.7942 120.9114 118.2944 122.0969 112.486 125.4171</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">26 26 9 9 13 13 8 8 13 13 8 8 9 9 8 8 7 7 9 9 10 10 7 7 10 10 7 7 9 9 5 5 6 6 4 4 5 5 6 6 19 19 7 7 20 20 10 10 18 18 10 10 15 15 4 4 21 21 8 8 22 22 13 13 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">18 18 8 8 8 8 9 9 9 9 13 13 13 13 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">3 12 5 14 5 14 1 6 1 6 16 21 16 21 6 11 4 14 5 11 5 11 1 4 1 4 12 19 12 19 15 20 15 20 17 22 17 22 15 18 15 18 12 23 12 23 11 23 11 23 2 3 2 3 17 24 17 24 16 25 16 25 14 25 14 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-0.024 -179.9678 -0.0112 179.9918 179.984 -0.0129 179.9947 -0.0001 -0.0006 -179.9954 0.0152 180.0 -179.9895 -0.0046 -0.0006 179.9849 0.0115 -179.9916 -0.0101 -179.9956 179.9901 0.0046 -179.9853 0.0099 0.0145 -179.9903 0.0094 -179.9973 -179.9904 0.0029 -179.9953 0.0108 -0.0094 179.9967 0.0075 -179.9944 -179.9896 0.0085 -0.0189 -179.991 179.9878 0.0157 0.0 -179.9941 179.994 -0.0001 0.0142 -179.992 179.9864 -0.0199 179.9064 -0.0352 -0.0657 179.9927 -0.0109 179.9997 -179.9953 0.0153 -0.0036 -179.9949 179.9983 0.0071 0.0052 179.9967 179.9948 -0.0137</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 7750 NPrTT= 40872 LenC2= 6832 LenP2D= 23173.</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= 196 RedAO= T EigKep= 4.50D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 148</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="72">0.01261 0.01371 0.01377 0.01499 0.01669 0.01768 0.01863 0.01885 0.01922 0.01985 0.02032 0.02119 0.02122 0.02128 0.02159 0.02160 0.02167 0.02205 0.02260 0.02316 0.02461 0.02580 0.05931 0.12301 0.13805 0.16000 0.16000 0.16004 0.16021 0.16088 0.16557 0.18202 0.21867 0.22492 0.22781 0.23470 0.24322 0.24544 0.24729 0.25000 0.25007 0.25064 0.25525 0.27934 0.30430 0.31743 0.33638 0.35115 0.35193 0.35324 0.35515 0.35563 0.35605 0.35643 0.37335 0.39231 0.39986 0.41729 0.42352 0.45054 0.45410 0.45853 0.46137 0.46779 0.48202 0.51636 0.52608 0.55197 0.57444 0.64265 0.83636 0.89690</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.32957163D-07.</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">0.00019637 0.00000005</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">2.38470 2.65985 1.87927 2.37088 2.70499 2.77968 2.64121 2.61995 2.53793 2.72768 2.76008 2.67849 2.70376 2.72401 2.65705 2.06909 2.63582 2.06650 2.70925 2.80501 2.60726 2.06478 2.62020 2.06396 2.06577 2.71980 2.06427 2.06794 1.89432 2.11729 2.12070 2.04520 2.06571 2.09924 2.09917 2.08477 2.14534 2.06907 2.06877 2.15082 2.03388 2.09849 2.08096 2.21425 1.98797 2.09764 2.08689 2.09865 2.10582 2.05185 2.12551 2.09164 2.06673 2.12482 2.11338 1.99068 2.17913 2.12206 2.01954 2.14158 2.10333 2.10889 2.07096 2.08424 2.08299 2.11595 2.09212 2.09840 2.09267 2.11968 1.96059 2.20291 -0.00025 -3.14132 -0.00003 -3.14158 3.14157 0.00001 3.14154 0.00004 -0.00005 -3.14155 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 0.00000 3.14156 0.00001 -3.14157 -3.14159 0.00001 -3.14153 -0.00003 0.00007 3.14157 0.00000 3.14159 3.14159 -0.00001 3.14159 0.00000 -0.00001 3.14159 -0.00001 3.14159 -3.14157 0.00003 -0.00002 3.14157 3.14158 -0.00001 -0.00001 -3.14158 3.14158 0.00000 0.00002 -3.14159 -3.14157 0.00000 3.14130 0.00027 -0.00029 -3.14132 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">-0.00011 -0.00011 0.00001 0.00020 -0.00001 0.00007 0.00011 0.00014 0.00004 0.00004 0.00010 -0.00003 -0.00005 0.00003 0.00010 0.00001 0.00009 0.00001 -0.00002 0.00009 0.00006 0.00002 0.00003 0.00003 0.00003 0.00015 0.00001 0.00002 -0.00005 0.00002 0.00002 -0.00004 -0.00004 0.00005 0.00002 -0.00007 -0.00004 0.00000 0.00003 0.00005 -0.00002 -0.00004 -0.00005 0.00010 -0.00005 -0.00003 0.00003 0.00000 -0.00003 0.00005 -0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00006 -0.00010 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00004 0.00005 -0.00001 0.00012 -0.00007 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">-0.00001 -0.00023 -0.00003 0.00008 0.00008 -0.00044 0.00019 0.00029 -0.00020 -0.00007 0.00035 -0.00009 -0.00012 0.00006 0.00011 0.00003 0.00019 0.00000 -0.00005 0.00015 -0.00006 -0.00002 -0.00007 0.00001 0.00002 0.00026 0.00001 0.00005 0.00011 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00006 -0.00008 -0.00015 0.00007 0.00008 0.00012 -0.00002 -0.00010 0.00026 -0.00028 0.00002 -0.00006 0.00007 -0.00002 -0.00011 0.00022 -0.00011 -0.00001 -0.00005 0.00005 0.00002 0.00004 -0.00006 0.00006 -0.00020 0.00014 0.00003 -0.00018 0.00015 -0.00003 0.00015 -0.00012 -0.00001 0.00012 -0.00011 0.00017 -0.00002 -0.00015 0.00015 -0.00016 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 0.00001 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00015 -0.00017 0.00015 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">-0.00018 -0.00005 0.00004 0.00013 -0.00019 0.00052 0.00006 0.00008 0.00021 0.00009 0.00002 0.00000 -0.00005 0.00011 0.00013 0.00000 0.00002 0.00001 -0.00004 0.00009 0.00012 0.00005 0.00006 0.00008 0.00006 0.00017 0.00001 0.00000 -0.00030 0.00006 0.00010 -0.00016 -0.00014 0.00019 0.00002 -0.00021 0.00002 -0.00005 0.00004 0.00012 -0.00009 -0.00003 -0.00036 0.00062 -0.00025 -0.00009 0.00009 -0.00001 -0.00005 0.00015 -0.00010 0.00003 -0.00008 0.00005 -0.00001 -0.00017 0.00018 0.00016 -0.00034 0.00019 0.00004 0.00002 -0.00006 -0.00001 0.00010 -0.00008 -0.00014 0.00020 -0.00005 0.00028 -0.00020 -0.00008 0.00004 -0.00005 0.00009 0.00000 0.00008 -0.00001 0.00020 -0.00015 0.00021 -0.00014 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00009 -0.00005 -0.00004 -0.00003 -0.00003 -0.00025 0.00013 -0.00027 0.00011 0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00007 -0.00007 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00004 0.00006 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">-0.00019 -0.00027 0.00001 0.00021 -0.00011 0.00009 0.00024 0.00037 0.00000 0.00002 0.00037 -0.00009 -0.00017 0.00016 0.00023 0.00003 0.00022 0.00001 -0.00009 0.00023 0.00006 0.00003 0.00000 0.00008 0.00008 0.00043 0.00002 0.00005 -0.00019 0.00005 0.00009 -0.00014 -0.00015 0.00022 0.00008 -0.00029 -0.00014 0.00002 0.00012 0.00025 -0.00012 -0.00013 -0.00010 0.00034 -0.00023 -0.00014 0.00017 -0.00002 -0.00016 0.00037 -0.00021 0.00003 -0.00013 0.00010 0.00001 -0.00012 0.00011 0.00021 -0.00054 0.00033 0.00007 -0.00016 0.00009 -0.00004 0.00025 -0.00021 -0.00015 0.00032 -0.00017 0.00044 -0.00022 -0.00022 0.00019 -0.00020 0.00008 0.00000 0.00007 -0.00001 0.00019 -0.00014 0.00020 -0.00013 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00009 -0.00004 -0.00004 -0.00003 -0.00002 -0.00024 0.00012 -0.00025 0.00011 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00006 -0.00007 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00021 -0.00020 0.00021 -0.00020 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">2.38451 2.65957 1.87928 2.37109 2.70488 2.77977 2.64146 2.62032 2.53793 2.72770 2.76044 2.67840 2.70359 2.72417 2.65729 2.06912 2.63604 2.06651 2.70915 2.80524 2.60732 2.06481 2.62020 2.06404 2.06585 2.72022 2.06429 2.06799 1.89414 2.11734 2.12079 2.04506 2.06556 2.09946 2.09925 2.08448 2.14521 2.06909 2.06889 2.15106 2.03376 2.09836 2.08086 2.21459 1.98774 2.09750 2.08706 2.09863 2.10567 2.05221 2.12530 2.09166 2.06661 2.12492 2.11338 1.99056 2.17924 2.12228 2.01900 2.14191 2.10341 2.10873 2.07105 2.08420 2.08324 2.11574 2.09196 2.09872 2.09251 2.12012 1.96037 2.20269 -0.00007 -3.14152 0.00006 -3.14158 -3.14155 0.00000 -3.14145 -0.00010 0.00015 3.14150 0.00000 -3.14159 3.14158 -0.00001 -0.00002 3.14156 0.00001 -3.14154 -0.00003 3.14157 3.14157 -0.00001 3.14142 0.00009 -0.00018 -3.14151 0.00002 3.14159 -3.14157 0.00001 -3.14158 0.00001 0.00000 3.14159 0.00000 -3.14159 3.14155 -0.00004 -0.00001 3.14158 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 3.14151 0.00007 -0.00008 -3.14153 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000</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">0.000200 0.000044 0.000843 0.000196</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.755254e-07</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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 4 4 4 5 5 6 6 6 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 18 26 18 8 9 13 7 8 7 9 10 11 14 12 19 15 20 15 18 16 21 17 22 23 17 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2619 1.4075 0.9945 1.2546 1.4314 1.4709 1.3977 1.3864 1.343 1.4434 1.4606 1.4174 1.4308 1.4415 1.4061 1.0949 1.3948 1.0935 1.4337 1.4843 1.3797 1.0926 1.3866 1.0922 1.0932 1.4393 1.0924 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">18 8 8 9 7 7 7 9 5 5 6 4 4 5 1 1 4 6 6 12 7 7 15 10 10 15 4 4 16 8 8 17 11 11 12 13 13 17 14 14 16 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">26 9 13 13 8 9 10 10 6 11 11 5 14 14 4 6 6 12 19 19 15 20 20 15 18 18 16 21 21 17 22 22 12 23 23 17 24 24 16 25 25 3 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">108.5368 121.3116 121.5071 117.1813 118.3563 120.2777 120.2735 119.4488 122.9192 118.5492 118.5316 123.2327 116.5325 120.2348 119.2305 126.867 113.9025 120.1861 119.57 120.244 120.6548 117.5622 121.783 119.8419 118.415 121.7431 121.0876 114.0575 124.8549 121.5851 115.7113 122.7036 120.5121 120.8306 118.6574 119.4183 119.3466 121.2351 119.8694 120.2292 119.9014 121.4488 112.3337 126.2175</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">26 26 9 9 13 13 8 8 13 13 8 8 9 9 8 8 7 7 9 9 10 10 7 7 10 10 7 7 9 9 5 5 6 6 4 4 5 5 6 6 19 19 7 7 20 20 10 10 18 18 10 10 15 15 4 4 21 21 8 8 22 22 13 13 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">18 18 8 8 8 8 9 9 9 9 13 13 13 13 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">3 12 5 14 5 14 1 6 1 6 16 21 16 21 6 11 4 14 5 11 5 11 1 4 1 4 12 19 12 19 15 20 15 20 17 22 17 22 15 18 15 18 12 23 12 23 11 23 11 23 2 3 2 3 17 24 17 24 16 25 16 25 14 25 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-0.0146 -179.9842 -0.0014 -179.9993 -180.0015 0.0006 -180.0029 0.0022 -0.0028 180.0023 -0.0001 -180.0003 179.9998 -0.0004 0.0002 179.9999 0.0002 -180.0021 0.0007 180.0011 180.0004 0.0007 180.0037 -0.0019 0.0041 -180.0015 0.0002 179.9997 -180.0002 -0.0007 -180.0003 0.0001 -0.0006 179.9998 -0.0007 -180.0004 180.0014 0.0017 -0.0011 179.999 -180.0006 -0.0006 -0.0003 180.0007 -180.0008 0.0002 0.0012 -179.9998 -179.9989 0.0002 179.9833 0.0155 -0.0166 -179.9845 -0.0003 -180.0002 179.9999 0.0 0.0003 180.0003 179.9999 0.0 0.0002 180.0002 180.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.5715" y3="2.4182" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.0599"
                                 y3="-0.5765"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.4423"
                                 y3="1.6109"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="2.0344" y3="0.5859" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.1491"
                                 y3="-1.6308"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.3817"
                                 y3="0.2836"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1450"
                                 y3="-1.0937"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.1572"
                                 y3="-0.8124"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.7746" y3="1.2066" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6887"
                                 y3="0.7846"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2386"
                                 y3="-1.9674"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.7680"
                                 y3="-0.0980"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.1709"
                                 y3="1.3894"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.5409"
                                 y3="-1.3735"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.5437"
                                 y3="-1.4728"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.4064"
                                 y3="0.8768"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.5914"
                                 y3="-0.5469"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.1284"
                                 y3="0.4160"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.8642"
                                 y3="1.8574"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.0786"
                                 y3="-3.0431"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.0241"
                                 y3="2.4638"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.6639"
                                 y3="-2.4502"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.3544"
                                 y3="-2.1959"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.2814"
                                 y3="1.5160"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.6043"
                                 y3="-0.9335"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.9736"
                                 y3="-0.2195"
                                 z3="-0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8N2O3/c16-12-9-7-8(13(17)18)4-5-10(9)14-11-3-1-2-6-15(11)12/h1-7,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,11,13,10,12,6,7,8,9,18,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:26O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s4s5;s1s4s6;s6;s7;s10;s4;s8;s11s12;s13;s14s16;s2s3s12;s10;s11;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.378158 0.000000 5.078378 2.272917 0.000000 2.344653 7.188899 6.557306 0.000000 4.089991 6.297875 6.463155 2.386947 0.000000 2.337757 4.756609 4.272025 2.434938 2.451178 0.000000 3.584245 4.942038 5.077563 2.751516 1.401132 1.397491 0.000000 3.598780 7.220954 7.030347 1.403682 1.298478 2.765362 2.319322 0.000000 1.228505 6.100888 5.232543 1.404409 2.862008 1.479513 2.477306 2.447028 0.000000 2.788755 3.635600 2.874906 3.728398 3.726562 1.399732 2.431259 4.164295 2.499186 0.000000 4.744465 4.066564 4.802908 4.151129 2.411309 2.408584 1.399754 3.586849 3.758623 2.788565 0.000000 4.181330 2.341318 2.392409 4.850852 4.206322 2.416619 2.805628 4.976742 3.775182 1.394228 2.415310 0.000000 2.795588 8.462318 7.616422 1.391849 3.634458 3.720720 4.142581 2.423945 2.403262 4.897090 5.541823 6.122327 0.000000 4.816049 8.637648 8.522800 2.471597 2.405600 4.258259 3.696505 1.493137 3.782768 5.657394 4.816258 6.436546 2.787565 0.000000 4.984411 2.671071 3.621310 5.019686 3.696179 2.785531 2.428472 4.747061 4.265009 2.413893 1.395677 1.392977 6.391310 6.085410 0.000000 4.133083 9.577208 8.879099 2.389771 4.110725 4.824706 4.959648 2.812881 3.646744 6.095797 6.321036 7.240321 1.337617 2.411004 7.336519 0.000000 4.995139 9.651345 9.287833 2.796692 3.608915 5.041969 4.767859 2.448636 4.200324 6.419700 6.000560 7.373078 2.401474 1.336719 7.194925 1.435669 0.000000 5.108607 1.361158 1.235443 6.165142 5.660512 3.749039 4.259891 6.404509 4.966332 2.467388 3.745870 1.454264 7.363918 7.875308 2.465530 8.547230 8.772804 0.000000 2.499426 4.017010 2.589858 4.100707 4.609503 2.162095 3.415354 4.826955 2.717868 1.087060 3.875625 2.154169 5.056803 6.297128 3.398816 6.346810 6.888790 2.684071 0.000000 5.705140 4.683468 5.742316 4.781256 2.637658 3.398912 2.161428 3.930194 4.636195 3.876017 1.087534 3.395245 6.140465 4.911959 2.147641 6.741724 6.195153 4.611578 4.963070 0.000000 2.453024 8.636810 7.514956 2.122738 4.503485 4.043853 4.764347 3.388953 2.576975 5.003019 6.148670 6.333344 1.084383 3.871944 6.818887 2.104596 3.394222 7.439875 4.925769 6.867175 0.000000 5.767517 8.922748 9.066588 3.445747 2.644926 4.882678 4.043243 2.225429 4.660498 6.254139 4.926216 6.848517 3.871121 1.083703 6.284076 3.408847 2.117264 8.302713 7.008231 4.779418 4.955476 0.000000 6.058268 2.351848 3.959198 6.064452 4.538816 3.871029 3.393390 5.682588 5.350294 3.414372 2.128103 2.178313 7.445396 6.944171 1.086328 8.346946 8.115106 2.724169 4.318557 2.428377 7.899245 7.022906 0.000000 4.795532 10.550879 9.724163 3.377587 5.194059 5.795646 6.021325 3.896418 4.517408 7.008369 7.392190 8.209619 2.114294 3.373211 8.376462 1.083606 2.175237 9.473877 7.153751 7.825279 2.448209 4.283346 9.399747 0.000000 6.046732 10.670174 10.363790 3.879789 4.509438 6.108480 5.751532 3.449227 5.282616 7.492644 6.920566 8.413885 3.364120 2.109791 8.165828 2.170749 1.084171 9.825813 7.972930 7.007964 4.266038 2.462830 9.047207 2.470691 0.000000 7.056614 0.980967 2.386472 8.048400 7.261173 5.614487 5.893794 8.152389 6.897244 4.400976 5.047315 3.207903 9.284958 9.584228 3.651709 10.437733 10.570072 1.951571 4.604420 5.650995 9.389287 9.892292 3.281215 11.388020 11.599895 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2744271 0.2309998 0.1955541</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            delimiter="|"
                            dictRef="x:label"
                            size="196">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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="196">1.13246 0.85922 0.97100 0.85245 1.30469 1.07339 1.02392 0.43365 0.20261 0.36283 1.13226 0.85947 0.94842 0.87195 1.01172 1.20087 1.26976 0.21250 0.40940 0.51408 1.13249 0.85920 0.97280 0.85207 1.29678 1.07502 1.02026 0.43501 0.22493 0.37243 1.15917 0.83093 0.83617 0.69906 1.00781 1.00277 1.10716 0.11914 0.04315 0.41319 1.15965 0.83031 0.88042 0.74070 0.92426 1.14424 0.89890 -0.13767 0.27034 0.29035 1.17423 0.81371 0.74834 0.45947 0.92293 0.91949 0.81633 -0.03150 -0.14234 0.24581 1.17433 0.81379 0.76899 0.34432 0.89059 0.94131 0.77649 -0.02895 0.02247 0.21262 1.17437 0.81409 0.77681 0.31234 0.95245 0.81618 0.80521 -0.01789 0.11005 0.19081 1.17438 0.81386 0.78675 0.19328 0.87994 0.89824 0.76832 0.09885 0.05987 0.16504 1.17435 0.81384 0.75285 0.61089 0.92048 0.98610 0.71808 0.12057 0.18853 0.18047 1.17434 0.81396 0.75317 0.54581 0.92362 0.95558 0.75478 -0.00495 0.20573 0.22668 1.17424 0.81388 0.75623 0.40902 0.90941 0.93888 0.81187 -0.06615 -0.24518 0.23774 1.17430 0.81412 0.76327 0.43427 0.88074 0.95695 0.78656 -0.02003 0.12212 0.20278 1.17437 0.81402 0.75807 0.52651 0.89322 0.96699 0.76242 0.01920 0.17713 0.21599 1.17437 0.81394 0.75611 0.55873 0.95813 0.94000 0.72585 0.10655 0.07099 0.21741 1.17429 0.81413 0.74782 0.54007 0.95077 0.92361 0.78442 0.08395 -0.00698 0.23533 1.17438 0.81408 0.76071 0.49931 0.96759 0.92418 0.74117 0.10897 -0.06368 0.23167 1.17452 0.81381 0.80660 0.18160 0.90331 0.84477 0.74268 0.14292 0.11338 0.17060 0.50736 0.18022 0.51545 0.21724 0.50905 0.19639 0.51307 0.20759 0.51440 0.20034 0.51585 0.24267 0.51881 0.22801 0.47580 0.13484</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4555 -2.6055 -0.0022</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3277</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.0273 -110.3593 -104.2175</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.2906 0.0071 -0.0036</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.8408 -15.4913 -9.3495 11.2906 0.0071 -0.0036</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.3468 -28.3383 0.0019 28.5154 -32.9342 -0.0907 -9.2206 4.8443 -0.0039 0.0199</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4024.5236 -1115.1974 -105.6056 178.9516 0.4392 57.4733 -0.0138 -0.0011 0.0023 -1124.1006 -983.8186 -210.1553 -0.0405 -0.0212 -9.6630</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.670834"
                                 y3="2.481147"
                                 z3="-0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.148268"
                                 y3="-0.564762"
                                 z3="-0.000353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.466872"
                                 y3="1.656403"
                                 z3="-0.000318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.066432"
                                 y3="0.578168"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.151401"
                                 y3="-1.685121"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.372527"
                                 y3="0.279159"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.124549"
                                 y3="-1.142808"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.200747"
                                 y3="-0.846933"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.743542"
                                 y3="1.221312"
                                 z3="-0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.701192"
                                 y3="0.772788"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.245458"
                                 y3="-2.031995"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.787184"
                                 y3="-0.120297"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.184255"
                                 y3="1.417186"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.545146"
                                 y3="-1.366996"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.548317"
                                 y3="-1.533929"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.4633"
                                 y3="0.899869"
                                 z3="-0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.648599"
                                 y3="-0.527406"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.161965"
                                 y3="0.439403"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.876037"
                                 y3="1.853653"
                                 z3="-0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.039389"
                                 y3="-3.10595"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.941555"
                                 y3="2.482526"
                                 z3="-0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.632037"
                                 y3="-2.455734"
                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.406814"
                                 y3="-2.210671"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.316622"
                                 y3="1.581855"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.659576"
                                 y3="-0.946253"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.042474"
                                 y3="-0.129612"
                                 z3="-0.000581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8N2O3/c16-12-9-7-8(13(17)18)4-5-10(9)14-11-3-1-2-6-15(11)12/h1-7,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,11,13,10,12,6,7,8,9,18,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:26O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s4s5;s1s4s6;s6;s7;s10;s4;s8;s11s12;s13;s14s16;s2s3s12;s10;s11;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.568067 0.000000 5.203482 2.323333 0.000000 2.359878 7.304669 6.621681 0.000000 4.193892 6.398518 6.536879 2.441261 0.000000 2.436668 4.849732 4.319776 2.457220 2.486113 0.000000 3.710213 5.056866 5.166368 2.786064 1.386417 1.443428 0.000000 3.662888 7.354430 7.122067 1.431417 1.343013 2.808883 2.344044 0.000000 1.261931 6.156581 5.228549 1.470943 2.934911 1.460569 2.518461 2.530037 0.000000 2.923182 3.697482 2.903406 3.772647 3.765449 1.417398 2.480990 4.224763 2.485538 0.000000 4.903124 4.169496 4.897121 4.216820 2.421829 2.470515 1.430766 3.644269 3.813152 2.841567 0.000000 4.327285 2.402554 2.444999 4.903616 4.238057 2.447475 2.852219 5.040581 3.777028 1.406052 2.455913 0.000000 2.729340 8.564990 7.654866 1.397670 3.709017 3.734408 4.183510 2.468507 2.448560 4.927762 5.614197 6.166194 0.000000 4.803111 8.730351 8.563491 2.443411 2.414791 4.249469 3.676536 1.441483 3.814226 5.665927 4.836539 6.453887 2.807475 0.000000 5.146238 2.774712 3.722778 5.075122 3.702807 2.832199 2.455123 4.798497 4.292749 2.457349 1.394816 1.433671 6.447594 6.095750 0.000000 4.108922 9.722519 8.962160 2.418360 4.201291 4.875500 5.022040 2.858403 3.733620 6.165801 6.417612 7.321903 1.379700 2.445749 7.422005 0.000000 4.987385 9.796938 9.373412 2.808893 3.683843 5.085495 4.812656 2.468619 4.278725 6.481539 6.083067 7.446920 2.434285 1.386550 7.266960 1.439254 0.000000 5.246395 1.407530 1.254615 6.229943 5.722365 3.792825 4.336372 6.491438 4.967432 2.483254 3.822803 1.484347 7.411006 7.915974 2.549097 8.637547 8.863451 0.000000 2.623032 4.068934 2.598333 4.143661 4.657071 2.177056 3.470805 4.890126 2.694819 1.094916 3.936482 2.174090 5.079081 6.305696 3.453646 6.410686 6.945525 2.688042 0.000000 5.842988 4.831203 5.867508 4.818594 2.611191 3.450170 2.165839 3.949891 4.680176 3.934792 1.093546 3.459611 6.188533 4.903256 2.179017 6.806333 6.245166 4.724406 5.029676 0.000000 2.270722 8.644721 7.454346 2.095811 4.535850 3.979695 4.748057 3.410879 2.534151 4.947555 6.157271 6.292309 1.092635 3.896555 6.802251 2.195565 3.460302 7.391506 4.858465 6.861413 0.000000 5.756867 8.981621 9.083061 3.414041 2.597575 4.849348 3.979411 2.153330 4.675903 6.234314 4.895866 6.830861 3.898721 1.092200 6.248720 3.457033 2.179874 8.314342 6.993547 4.716460 4.986299 0.000000 6.216137 2.396179 4.009736 6.142804 4.588413 3.925067 3.451608 5.771007 5.385533 3.436593 2.168729 2.180275 7.523532 7.002966 1.093158 8.462515 8.229403 2.755566 4.343041 2.531053 7.894802 7.043115 0.000000 4.732026 10.682784 9.783778 3.401635 5.293599 5.836389 6.085238 3.950657 4.587270 7.064297 7.491382 8.280640 2.138715 3.440036 8.459632 1.092366 2.212518 9.547188 7.197792 7.897746 2.540108 4.374923 9.512181 0.000000 6.052654 10.814575 10.455562 3.903145 4.568322 6.155315 5.787464 3.460255 5.372684 7.558836 6.989874 8.487047 3.422435 2.155885 8.228905 2.199829 1.094307 9.918806 8.038964 7.038496 4.375404 2.527736 9.154135 2.551264 0.000000 7.203094 0.994464 2.381674 8.139736 7.360126 5.684662 6.004032 8.274372 6.919177 4.434079 5.160467 3.255303 9.355486 9.667139 3.765798 10.556093 10.698471 1.964711 4.614384 5.821464 9.356070 9.950226 3.358200 11.487305 11.730510 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2160526 0.2264000 0.1908654</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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 7750 NPrTT= 40872 LenC2= 6811 LenP2D= 23044.</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= 196 RedAO= T EigKep= 5.09D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26.</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">-833.965733220922</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.046278166173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080544945250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.188708559209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142430393036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.356651509412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.832057049797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.975100940153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.618449430741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.275011781615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.299910841462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.220690031146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054321750469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.321720883114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101030851969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.329399121174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007678238060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.330239890115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000840768941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.330355393976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115503861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.330364096588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008702612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.330430651082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066554494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.330430144603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000506479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.330430935387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000790784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.330430967070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.330430994344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.330430996975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.330430997097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.330430997138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.330430997153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-834.330430997</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.316707551873e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.350101211429e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.483017219887e+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=190329261.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136202 IEndB=      136202 NGot=   402653184 MDV=   216146512</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146512 LenY=   216107655</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.35948737e+00 -1.02507747e+00 -8.64162977e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014352463 0.055269102 -0.000003484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013385900 -0.028681617 0.000003602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009102969 0.032085475 0.000045848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019620293 0.007923335 0.000004000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030372117 -0.022061307 0.000001496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014150940 0.014841883 -0.000008848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015611419 -0.022519506 -0.000016700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046093851 -0.018619393 -0.000001300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046170052 -0.031567892 0.000009300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000544808 0.009789730 0.000028654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013959810 -0.014492382 0.000015631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000299587 0.006221217 -0.000002405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014736891 0.025297883 -0.000019830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048796325 -0.005687519 0.000012246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013431541 -0.029084677 0.000022246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030133921 -0.012996056 0.000014250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033452625 0.018488540 -0.000019954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006763954 0.005221901 -0.000086199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000100871 0.004870559 0.000000744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004609002 -0.003384041 -0.000003176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009262646 0.004298772 0.000007288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006425077 -0.005918843 0.000001220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006735230 0.001912889 -0.000004094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002516003 0.006480803 -0.000003526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006808826 -0.003602538 0.000002983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008453470 0.005913680 0.000000008</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055269102</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016775444</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-834.352996746789</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353032809014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036062225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353031899787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000909227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033097728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001197941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033144328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033196236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033197426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033197486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033197524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033197534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-834.353033198</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.305160941930e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.315354770040e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.466343617726e+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=190329261.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136202 IEndB=      136202 NGot=   402653184 MDV=   216146512</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146512 LenY=   216107655</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-18.812067 -18.765958 -18.765076 -14.099610 -14.010935 -10.039734 -10.030920 -10.011035 -9.977500 -9.969010 -9.951750 -9.945133 -9.943170 -9.941121 -9.939104 -9.932188 -9.930310 -9.922416 -1.016348 -0.986640 -0.935730 -0.932502 -0.868073 -0.799630 -0.778976 -0.730637 -0.721573 -0.695311 -0.646664 -0.622324 -0.599847 -0.593924 -0.549110 -0.537378 -0.520122 -0.483709 -0.475749 -0.457613 -0.445877 -0.440500 -0.432701 -0.417991 -0.405667 -0.401685 -0.399385 -0.386017 -0.381323 -0.364080 -0.361204 -0.357805 -0.353570 -0.343369 -0.325457 -0.312985 -0.293026 -0.277915 -0.261527 -0.250513 -0.239840 -0.237118 -0.233173 -0.204238 -0.117909 -0.099673 -0.080196 -0.049343 -0.019662 0.016869 0.037682 0.058453 0.072640 0.089369 0.096711 0.103920 0.115199 0.121014 0.132005 0.137499 0.144164 0.150067 0.157292 0.173134 0.180553 0.187512 0.193537 0.196080 0.212870 0.215494 0.229881 0.242985 0.249051 0.265542 0.270419 0.272187 0.273793 0.285732 0.286001 0.293858 0.303916 0.305436 0.308087 0.309324 0.327157 0.328296 0.337653 0.342969 0.349463 0.358011 0.368813 0.370028 0.383293 0.385531 0.391662 0.404296 0.407976 0.408836 0.414501 0.431393 0.448277 0.448852 0.469931 0.473579 0.490988 0.502084 0.506601 0.516701 0.517993 0.546562 0.569414 0.571659 0.589907 0.593308 0.603633 0.611423 0.624676 0.631680 0.648715 0.654002 0.667702 0.684059 0.688058 0.737112 0.778804 0.786856 0.796223 0.799251 0.817160 0.822632 0.839604 0.849348 0.861537 0.904316 0.916541 0.932749 0.937043 0.950798 0.967259 0.976065 0.989512 1.009179 1.027091 1.062141 1.089903 1.105224 1.121728 1.137698 1.161313 1.209438 1.254561 1.292664 1.326790 1.369445 1.434116 1.453523 1.513311 1.579632 1.695882 1.722835 22.239616 22.367392 22.446901 22.457624 22.515085 22.525846 22.591342 22.603710 22.619557 22.676940 22.698853 22.726018 22.772772 31.453002 31.565158 41.457970 41.541581 41.546318</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">29.116280 29.117152 29.117111 22.044384 22.044810 15.956566 15.955413 15.955948 15.955081 15.954040 15.955679 15.954945 15.954014 15.951430 15.953551 15.952977 15.954390 15.953721 2.505078 2.296872 2.847931 2.161831 1.944321 1.637195 1.623610 1.728167 1.700368 1.723507 1.648955 1.673276 1.692016 1.764784 1.605965 1.593136 1.523826 1.453260 1.715908 1.329520 1.464438 1.188338 1.343006 1.960387 1.996493 1.465750 1.310496 2.103399 1.545997 1.223504 1.686724 1.370632 1.675655 1.929376 1.732802 1.226095 1.522815 2.284126 1.372259 1.380395 2.396123 2.290075 2.133639 1.638501 1.639046 1.706500 1.736547 1.828146 1.838757 1.956087 1.594928 1.974216 1.788656 1.696324 1.439090 1.389042 1.986416 1.619515 1.742436 1.902300 1.657687 1.761746 1.724026 1.435884 1.963684 1.862293 1.696558 1.403460 1.246135 1.576354 1.272963 1.797260 1.258098 2.001488 1.867745 1.270340 1.174976 1.329772 2.162038 1.673959 1.751584 1.634518 1.308954 1.765425 1.645921 1.370965 1.813387 2.358392 1.448752 1.847305 1.516505 1.938162 2.277658 1.475947 2.241765 2.322406 1.478333 1.928296 2.034555 2.475292 1.477688 2.154816 2.450979 2.456684 1.552895 2.834634 3.023333 1.616296 2.452750 2.010952 1.776538 2.533699 3.155684 2.470692 2.065110 3.039456 2.632863 2.881463 2.256228 2.654845 2.163626 2.236930 2.299191 2.343662 2.385879 2.603002 2.412998 2.555611 2.758045 2.663750 2.970390 2.592193 2.726201 2.848908 2.696068 2.818539 2.561606 2.930164 2.940138 2.745296 2.796145 2.847756 2.982632 2.840643 2.920121 2.968809 2.657733 2.924067 2.848981 2.929254 2.791793 2.965030 3.051844 3.034379 3.452296 3.029004 4.221331 4.820185 5.199763 5.174282 57.409307 57.408169 57.405428 57.409522 57.400556 57.399934 57.401242 57.406260 57.401275 57.395683 57.386832 57.397548 57.384438 80.074364 80.066843 105.853696 105.841614 105.842716</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.305160941930D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1458.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 20:06:29 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N N C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.216210 -0.430432 -0.240985 -0.218545 -0.001486 0.073531 0.084037 0.065589 0.161478 -0.466153 -0.348741 0.260053 -0.115095 -0.307924 -0.322080 -0.247402 -0.158362 0.105811 0.312418 0.267312 0.294565 0.279343 0.285267 0.241472 0.253180 0.389359</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="57">-10.03973 -10.03092 -10.01104 -9.97750 -9.96901 -9.95175 -9.94513 -9.94317 -9.94112 -9.93910 -9.93219 -9.93031 -9.92242 -1.01635 -0.98664 -0.93573 -0.93250 -0.86807 -0.79963 -0.77898 -0.73064 -0.72157 -0.69531 -0.64666 -0.62232 -0.59985 -0.59392 -0.54911 -0.53738 -0.52012 -0.48371 -0.47575 -0.45761 -0.44588 -0.44050 -0.43270 -0.41799 -0.40567 -0.40168 -0.39939 -0.38602 -0.38132 -0.36408 -0.36120 -0.35780 -0.35357 -0.34337 -0.32546 -0.31298 -0.29303 -0.27792 -0.26153 -0.25051 -0.23984 -0.23712 -0.23317 -0.20424</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.11791 -0.09967 -0.08020 -0.04934 -0.01966 0.01687 0.03768 0.05845 0.07264 0.08937 0.09671 0.10392 0.11520 0.12101 0.13200 0.13750 0.14416 0.15007 0.15729 0.17313 0.18055 0.18751 0.19354 0.19608 0.21287 0.21549 0.22988 0.24298 0.24905 0.26554 0.27042 0.27219 0.27379 0.28573 0.28600 0.29386 0.30392 0.30544 0.30809 0.30932 0.32716 0.32830 0.33765 0.34297 0.34946 0.35801 0.36881 0.37003 0.38329 0.38553 0.39166 0.40430 0.40798 0.40884 0.41450 0.43139 0.44828 0.44885 0.46993 0.47358 0.49099 0.50208 0.50660 0.51670 0.51799 0.54656 0.56941 0.57166 0.58991 0.59331 0.60363 0.61142 0.62468 0.63168 0.64871 0.65400 0.66770 0.68406 0.68806 0.73711 0.77880 0.78686 0.79622 0.79925 0.81716 0.82263 0.83960 0.84935 0.86154 0.90432 0.91654 0.93275 0.93704 0.95080 0.96726 0.97607 0.98951 1.00918 1.02709 1.06214 1.08990 1.10522 1.12173 1.13770 1.16131 1.20944 1.25456 1.29266 1.32679 1.36944 1.43412 1.45352 1.51331 1.57963 1.69588 1.72284 22.23962 22.36739 22.44690 22.45762 22.51509 22.52585 22.59134 22.60371 22.61956 22.67694 22.69885 22.72602 22.77277 31.45300 31.56516 41.45797 41.54158 41.54632</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">1.13252 0.85916 0.97364 0.86772 1.30582 1.03687 1.03259 0.44878 0.20964 0.37661 1.13236 0.85939 0.95225 0.89335 0.99670 1.17850 1.26999 0.22435 0.41470 0.52225 1.13254 0.85915 0.97614 0.85858 1.28963 1.06054 1.02254 0.43799 0.22878 0.37830 1.15929 0.83088 0.83667 0.73696 0.99619 0.98810 1.08020 0.15325 0.07546 0.41712 1.15970 0.83029 0.88134 0.76043 0.91435 1.12834 0.90195 -0.11950 0.27610 0.30115 1.17425 0.81378 0.74481 0.47799 0.91614 0.90260 0.82199 -0.04697 -0.18529 0.25415 1.17440 0.81384 0.76821 0.39144 0.89052 0.91986 0.76320 -0.03466 0.04024 0.21291 1.17443 0.81407 0.77994 0.30263 0.95013 0.79991 0.80126 -0.04036 0.08443 0.19616 1.17451 0.81384 0.78749 0.24343 0.85399 0.87985 0.75965 0.08566 0.04445 0.17520 1.17439 0.81385 0.75324 0.62579 0.91434 0.97905 0.71054 0.12111 0.17729 0.18774 1.17437 0.81400 0.75312 0.55444 0.91394 0.94744 0.75648 -0.00264 0.19097 0.23168 1.17431 0.81396 0.75193 0.45305 0.89242 0.92198 0.80779 -0.07797 -0.23878 0.24279 1.17440 0.81413 0.76790 0.46667 0.87277 0.94818 0.76347 -0.01239 0.11691 0.20281 1.17437 0.81407 0.75744 0.53868 0.89692 0.96345 0.75824 0.01006 0.17482 0.22202 1.17442 0.81398 0.75678 0.57009 0.95663 0.92265 0.72085 0.10635 0.06500 0.21987 1.17434 0.81417 0.74923 0.55084 0.93457 0.91886 0.77656 0.08284 -0.00818 0.24238 1.17444 0.81413 0.76108 0.52096 0.95420 0.91437 0.72882 0.11544 -0.05285 0.23398 1.17463 0.81383 0.80474 0.24347 0.88182 0.83248 0.72821 0.13860 0.10385 0.17856 0.50443 0.18990 0.51138 0.22296 0.50296 0.20145 0.50904 0.21669 0.51080 0.20825 0.51134 0.24826 0.51322 0.23698 0.47212 0.14196</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N N C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.243340 -0.443836 -0.244202 -0.274132 -0.034156 0.126544 0.060038 0.137392 0.181935 -0.457323 -0.333780 0.258524 -0.114850 -0.310077 -0.306605 -0.235616 -0.164575 0.099808 0.305675 0.265658 0.295591 0.274272 0.280948 0.240395 0.249800 0.385914</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.53444810e+00 -9.91994063e-01 2.78666006e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9002 -2.5214 0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6442</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.9668 -110.7210 -105.1635</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.9617 0.0006 0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.6503 -15.1039 -9.5464 9.9617 0.0006 0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">38.4214 -28.6827 0.0298 28.6777 -26.1677 -0.0019 -9.4394 5.2417 0.0130 -0.0036</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4143.7026 -1167.1871 -107.5333 131.5754 0.0643 54.6463 0.0193 -0.0407 0.0167 -1154.6422 -1010.6239 -219.4669 0.0140 -0.0244 -12.1632</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">-834.3530332</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.849E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.735E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.3268847,-11.2293813,-7.0975034,7.4063028,0.0004435,0.0003286</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H8N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5344481 -0.9919941 0.0000279</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.67083359"
                        y3="2.48114661"
                        z3="-0.00013058">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000067914 -0.000103964 -0.000004612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000136564 -0.000007036 0.000018363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000019645 0.000211634 0.000024726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002554 -0.000139912 -0.000002854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000128244 -0.000116411 -0.000000659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000031934 -0.000142272 -0.000005298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000226908 0.000010236 -0.000001503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000075888 0.000030685 0.000003509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000103798 0.000299692 0.000011016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000124021 0.000120626 0.000002873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000179990 -0.000034972 -0.000000410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000717 -0.000170747 0.000018400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000057189 0.000092768 -0.000000866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000061215 0.000086883 -0.000001720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000050605 0.000094888 0.000003657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001133 0.000146334 0.000000142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000048701 -0.000184118 -0.000000280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000229945 -0.000172612 -0.000065460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000014846 0.000011603 0.000000169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000033880 -0.000011856 -0.000000403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000032546 0.000008092 0.000000210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000065763 -0.000038829 0.000000172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000019803 -0.000025401 -0.000000458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000024661 -0.000013949 0.000000133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000030397 0.000021750 0.000000178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004407 0.000026888 0.000000975</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.14826777"
                        y3="-0.56476213"
                        z3="-0.0003527"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.46687232"
                        y3="1.65640324"
                        z3="-0.00031808"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.06643226"
                        y3="0.57816761"
                        z3="-0.00011077"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.15140146"
                        y3="-1.68512119"
                        z3="-0.00003887"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.37252724"
                        y3="0.27915943"
                        z3="-0.00009559"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.12454875"
                        y3="-1.14280811"
                        z3="-0.00004874"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.20074695"
                        y3="-0.84693346"
                        z3="-0.00007056"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.74354218"
                        y3="1.22131208"
                        z3="-0.00015169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.70119161"
                        y3="0.7727878"
                        z3="-0.00009525"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.245458"
                        y3="-2.03199532"
                        z3="-0.00001752"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.78718411"
                        y3="-0.12029742"
                        z3="-0.0000458"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.18425511"
                        y3="1.41718648"
                        z3="-0.00011119"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.54514587"
                        y3="-1.36699606"
                        z3="-0.00001713"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.5483175"
                        y3="-1.53392914"
                        z3="-0.00001911"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.46329975"
                        y3="0.89986949"
                        z3="-0.00006997"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.64859933"
                        y3="-0.52740594"
                        z3="-0.00001922"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.16196517"
                        y3="0.43940271"
                        z3="-0.00002367"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.87603705"
                        y3="1.85365298"
                        z3="-0.00012584"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.03938901"
                        y3="-3.10595025"
                        z3="0.00001486"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.94155547"
                        y3="2.48252605"
                        z3="-0.00014909"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.63203653"
                        y3="-2.45573424"
                        z3="0.00001925"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.40681415"
                        y3="-2.21067053"
                        z3="0.00001593"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.31662173"
                        y3="1.581855"
                        z3="-0.00007499"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.65957613"
                        y3="-0.94625326"
                        z3="0.00001688"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.04247369"
                        y3="-0.12961244"
                        z3="-0.00058057"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8N2O3/c16-12-9-7-8(13(17)18)4-5-10(9)14-11-3-1-2-6-15(11)12/h1-7,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,11,13,10,12,6,7,8,9,18,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:26O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s4s5;s1s4s6;s6;s7;s10;s4;s8;s11s12;s13;s14s16;s2s3s12;s10;s11;s13;s14;s15;s16;s17;s2;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000068830</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H8N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.67083"
                        y3="2.48115"
                        z3="-0.00013"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.14827"
                        y3="-0.56476"
                        z3="-0.00035"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.46687"
                        y3="1.6564"
                        z3="-0.00032"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.06643"
                        y3="0.57817"
                        z3="-0.00011"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.1514"
                        y3="-1.68512"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.37253"
                        y3="0.27916"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.12455"
                        y3="-1.14281"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.20075"
                        y3="-0.84693"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.74354"
                        y3="1.22131"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.70119"
                        y3="0.77279"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.24546"
                        y3="-2.0320"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.78718"
                        y3="-0.1203"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.18426"
                        y3="1.41719"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.54515"
                        y3="-1.3670"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.54832"
                        y3="-1.53393"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.4633"
                        y3="0.89987"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.6486"
                        y3="-0.52741"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.16197"
                        y3="0.4394"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.87604"
                        y3="1.85365"
                        z3="-0.00013"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.03939"
                        y3="-3.10595"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.94156"
                        y3="2.48253"
                        z3="-0.00015"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.63204"
                        y3="-2.45573"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.40681"
                        y3="-2.21067"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.31662"
                        y3="1.58186"
                        z3="-0.00008"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.65958"
                        y3="-0.94625"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.04247"
                        y3="-0.12961"
                        z3="-0.00058"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C 13 H 8 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</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/C13H8N2O3/c16-12-9-7-8(13(17)18)4-5-10(9)14-11-3-1-2-6-15(11)12/h1-7,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,11,13,10,12,6,7,8,9,18,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:26O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s4s5;s1s4s6;s6;s7;s10;s4;s8;s11s12;s13;s14s16;s2s3s12;s10;s11;s13;s14;s15;s16;s17;s2;/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-14902.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=000068830-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000068830</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 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="26">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000301 0.000088 0.001203 0.000372</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.455456e-07</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>
                  </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="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">1184.1420606265</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.670834"
                                 y3="2.481147"
                                 z3="-0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.148268"
                                 y3="-0.564762"
                                 z3="-0.000353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.466872"
                                 y3="1.656403"
                                 z3="-0.000318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.066432"
                                 y3="0.578168"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.151401"
                                 y3="-1.685121"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.372527"
                                 y3="0.279159"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.124549"
                                 y3="-1.142808"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.200747"
                                 y3="-0.846933"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.743542"
                                 y3="1.221312"
                                 z3="-0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.701192"
                                 y3="0.772788"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.245458"
                                 y3="-2.031995"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.787184"
                                 y3="-0.120297"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.184255"
                                 y3="1.417186"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.545146"
                                 y3="-1.366996"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.548317"
                                 y3="-1.533929"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.4633"
                                 y3="0.899869"
                                 z3="-0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.648599"
                                 y3="-0.527406"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.161965"
                                 y3="0.439403"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.876037"
                                 y3="1.853653"
                                 z3="-0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.039389"
                                 y3="-3.10595"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.941555"
                                 y3="2.482526"
                                 z3="-0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.632037"
                                 y3="-2.455734"
                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.406814"
                                 y3="-2.210671"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.316622"
                                 y3="1.581855"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.659576"
                                 y3="-0.946253"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.042474"
                                 y3="-0.129612"
                                 z3="-0.000581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8N2O3/c16-12-9-7-8(13(17)18)4-5-10(9)14-11-3-1-2-6-15(11)12/h1-7,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,11,13,10,12,6,7,8,9,18,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:26O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s4s5;s1s4s6;s6;s7;s10;s4;s8;s11s12;s13;s14s16;s2s3s12;s10;s11;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.568067 0.000000 5.203482 2.323333 0.000000 2.359878 7.304669 6.621680 0.000000 4.193892 6.398518 6.536878 2.441262 0.000000 2.436668 4.849732 4.319776 2.457219 2.486112 0.000000 3.710213 5.056866 5.166367 2.786065 1.386417 1.443428 0.000000 3.662888 7.354430 7.122067 1.431417 1.343014 2.808883 2.344044 0.000000 1.261931 6.156581 5.228548 1.470943 2.934911 1.460569 2.518461 2.530036 0.000000 2.923183 3.697482 2.903405 3.772647 3.765449 1.417399 2.480990 4.224763 2.485538 0.000000 4.903124 4.169496 4.897120 4.216819 2.421829 2.470514 1.430766 3.644270 3.813152 2.841567 0.000000 4.327285 2.402554 2.444998 4.903615 4.238057 2.447475 2.852219 5.040581 3.777028 1.406051 2.455913 0.000000 2.729340 8.564990 7.654866 1.397669 3.709017 3.734408 4.183510 2.468506 2.448560 4.927762 5.614197 6.166193 0.000000 4.803111 8.730351 8.563491 2.443411 2.414792 4.249469 3.676537 1.441483 3.814226 5.665928 4.836539 6.453887 2.807474 0.000000 5.146238 2.774713 3.722777 5.075122 3.702806 2.832199 2.455123 4.798497 4.292748 2.457349 1.394816 1.433671 6.447593 6.095749 0.000000 4.108922 9.722519 8.962160 2.418361 4.201291 4.875500 5.022040 2.858402 3.733621 6.165802 6.417612 7.321903 1.379700 2.445748 7.422004 0.000000 4.987385 9.796938 9.373411 2.808893 3.683843 5.085494 4.812656 2.468618 4.278725 6.481539 6.083066 7.446919 2.434285 1.386550 7.266959 1.439253 0.000000 5.246395 1.407530 1.254614 6.229943 5.722365 3.792825 4.336372 6.491438 4.967432 2.483254 3.822803 1.484347 7.411006 7.915974 2.549098 8.637547 8.863451 0.000000 2.623033 4.068934 2.598333 4.143661 4.657070 2.177056 3.470805 4.890126 2.694819 1.094915 3.936482 2.174090 5.079080 6.305696 3.453646 6.410686 6.945525 2.688042 0.000000 5.842989 4.831203 5.867508 4.818594 2.611191 3.450169 2.165839 3.949891 4.680175 3.934792 1.093546 3.459611 6.188532 4.903256 2.179017 6.806333 6.245166 4.724406 5.029676 0.000000 2.270721 8.644721 7.454346 2.095810 4.535850 3.979694 4.748056 3.410879 2.534151 4.947555 6.157270 6.292308 1.092636 3.896555 6.802250 2.195566 3.460302 7.391505 4.858464 6.861412 0.000000 5.756867 8.981622 9.083061 3.414042 2.597576 4.849348 3.979411 2.153330 4.675903 6.234315 4.895867 6.830861 3.898720 1.092200 6.248720 3.457032 2.179873 8.314342 6.993547 4.716461 4.986299 0.000000 6.216138 2.396180 4.009736 6.142804 4.588412 3.925067 3.451608 5.771007 5.385533 3.436593 2.168729 2.180276 7.523532 7.002966 1.093159 8.462515 8.229402 2.755566 4.343041 2.531052 7.894801 7.043116 0.000000 4.732026 10.682785 9.783778 3.401635 5.293600 5.836389 6.085239 3.950657 4.587271 7.064298 7.491382 8.280640 2.138716 3.440036 8.459632 1.092366 2.212518 9.547188 7.197793 7.897746 2.540109 4.374923 9.512181 0.000000 6.052654 10.814575 10.455562 3.903145 4.568322 6.155315 5.787464 3.460255 5.372684 7.558836 6.989873 8.487046 3.422435 2.155885 8.228905 2.199828 1.094307 9.918806 8.038964 7.038496 4.375404 2.527736 9.154135 2.551264 0.000000 7.203094 0.994465 2.381674 8.139736 7.360125 5.684663 6.004032 8.274373 6.919177 4.434079 5.160467 3.255303 9.355486 9.667139 3.765799 10.556094 10.698471 1.964712 4.614384 5.821464 9.356070 9.950226 3.358200 11.487305 11.730511 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H8N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.755793"
                                 y3="2.455383"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.080771"
                                 y3="-0.556929"
                                 z3="-0.000248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.386582"
                                 y3="1.660271"
                                 z3="-0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.140398"
                                 y3="0.54439"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.212334"
                                 y3="-1.713587"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.300245"
                                 y3="0.259446"
                                 z3="0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.060468"
                                 y3="-1.163927"
                                 z3="0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.266495"
                                 y3="-0.881462"
                                 z3="0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.821237"
                                 y3="1.195149"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.626042"
                                 y3="0.760726"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.186485"
                                 y3="-2.046637"
                                 z3="0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.717164"
                                 y3="-0.126083"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.263039"
                                 y3="1.37695"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.607873"
                                 y3="-1.409266"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.486451"
                                 y3="-1.541069"
                                 z3="0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.53908"
                                 y3="0.852268"
                                 z3="0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.716148"
                                 y3="-0.576052"
                                 z3="0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.088696"
                                 y3="0.441533"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.794653"
                                 y3="1.842581"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.98661"
                                 y3="-3.121762"
                                 z3="0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.026484"
                                 y3="2.443671"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.688486"
                                 y3="-2.498487"
                                 z3="0.000124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.348835"
                                 y3="-2.21285"
                                 z3="0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.39632"
                                 y3="1.529323"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.724694"
                                 y3="-1.00072"
                                 z3="0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.972454"
                                 y3="-0.116632"
                                 z3="-0.000476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8N2O3/c16-12-9-7-8(13(17)18)4-5-10(9)14-11-3-1-2-6-15(11)12/h1-7,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,11,13,10,12,6,7,8,9,18,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:26O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s4s5;s1s4s6;s6;s7;s10;s4;s8;s11s12;s13;s14s16;s2s3s12;s10;s11;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2160527 0.2264000 0.1908654</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= 7750 NPrTT= 40872 LenC2= 6811 LenP2D= 23044.</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= 196 RedAO= T EigKep= 5.09D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26.</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">-833.999599500782</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.058160605705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058561104923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.188139833972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129979228266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.340232827648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.847907006324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.991425882140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.651193054493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.284637101350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293211219210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.244776295091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039860806260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.338809756563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094033461472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.351552929191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012743172628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.352660505712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001107576521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.352927132954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266627242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.352946560937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019427983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.352949618527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003057591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033415235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083796707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353032474290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000940944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033745178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001270888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033721397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033759936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033762090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033762169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033762177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.353033762213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-834.353033762</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">8.305161003948e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.315354869335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.466343674551e+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=190329581.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136522 IEndB=      136522 NGot=   402653184 MDV=   216146192</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146192 LenY=   216107335</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=  19306 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652724 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=190201005.</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= 19306 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 1.26D+03 2.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 2.76D+02 2.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.61D+00 1.31D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 1.15D-03 3.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 2.46D-07 5.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 2.45D-11 5.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 4.53D-15 6.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 406 with 81 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 190.34 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">337.819 8.517 172.131 0.004 -0.004 61.070</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">683.609 36.852 469.113 0.007 -0.013 92.349</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">PT1455.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 20:13:00 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.81207 -18.76596 -18.76508 -14.09961 -14.01093 -10.03973 -10.03092 -10.01104 -9.97750 -9.96901 -9.95175 -9.94513 -9.94317 -9.94112 -9.93910 -9.93219 -9.93031 -9.92241 -1.01635 -0.98664 -0.93573 -0.93250 -0.86807 -0.79963 -0.77898 -0.73064 -0.72157 -0.69531 -0.64666 -0.62232 -0.59985 -0.59392 -0.54911 -0.53738 -0.52012 -0.48371 -0.47575 -0.45761 -0.44588 -0.44050 -0.43270 -0.41799 -0.40567 -0.40168 -0.39939 -0.38602 -0.38132 -0.36408 -0.36120 -0.35780 -0.35357 -0.34337 -0.32546 -0.31298 -0.29303 -0.27792 -0.26153 -0.25051 -0.23984 -0.23712 -0.23317 -0.20424</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.11791 -0.09967 -0.08020 -0.04934 -0.01966 0.01687 0.03768 0.05845 0.07264 0.08937 0.09671 0.10392 0.11520 0.12101 0.13201 0.13750 0.14417 0.15007 0.15729 0.17314 0.18055 0.18751 0.19354 0.19608 0.21288 0.21550 0.22988 0.24299 0.24906 0.26554 0.27042 0.27219 0.27379 0.28574 0.28600 0.29386 0.30392 0.30544 0.30809 0.30933 0.32716 0.32830 0.33765 0.34297 0.34947 0.35801 0.36881 0.37003 0.38329 0.38553 0.39166 0.40430 0.40798 0.40884 0.41450 0.43139 0.44828 0.44885 0.46993 0.47358 0.49099 0.50208 0.50660 0.51670 0.51799 0.54656 0.56941 0.57166 0.58991 0.59331 0.60363 0.61142 0.62467 0.63168 0.64871 0.65400 0.66770 0.68406 0.68806 0.73711 0.77880 0.78686 0.79622 0.79925 0.81716 0.82263 0.83960 0.84935 0.86154 0.90432 0.91654 0.93275 0.93704 0.95080 0.96726 0.97608 0.98951 1.00919 1.02709 1.06215 1.08990 1.10523 1.12173 1.13770 1.16131 1.20944 1.25456 1.29266 1.32680 1.36944 1.43412 1.45352 1.51331 1.57963 1.69588 1.72284 22.23962 22.36739 22.44690 22.45762 22.51509 22.52585 22.59134 22.60371 22.61956 22.67694 22.69885 22.72602 22.77277 31.45300 31.56516 41.45797 41.54158 41.54632</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N N C C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.243341 -0.443835 -0.244201 -0.274161 -0.034166 0.126552 0.060042 0.137427 0.181936 -0.457324 -0.333780 0.258517 -0.114844 -0.310087 -0.306604 -0.235623 -0.164569 0.099808 0.305674 0.265657 0.295593 0.274273 0.280947 0.240395 0.249799 0.385914</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.243341 -0.057921 -0.244201 -0.274161 -0.034166 0.126552 0.060042 0.137427 0.181936 -0.151650 -0.068123 0.258517 0.180749 -0.035814 -0.025656 0.004772 0.085230 0.099808</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.52871336e+00 -1.00082252e+00 2.76362262e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.37819335e+02 8.51742815e+00 1.72130552e+02 4.35728585e-03 -3.52826871e-03 6.10703558e+01</array>
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                  <atom elementType="C"
                        id="a11"
                        x3="-1.245458"
                        y3="-2.031995"
                        z3="-0.000018"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.787184"
                        y3="-0.120297"
                        z3="-0.000046"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.184255"
                        y3="1.417186"
                        z3="-0.000111"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.545146"
                        y3="-1.366996"
                        z3="-0.000017"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.548317"
                        y3="-1.533929"
                        z3="-0.000019"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.4633"
                        y3="0.899869"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.648599"
                        y3="-0.527406"
                        z3="-0.000019"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.161965"
                        y3="0.439403"
                        z3="-0.000024"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.876037"
                        y3="1.853653"
                        z3="-0.000126"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.039389"
                        y3="-3.10595"
                        z3="0.000015"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.941555"
                        y3="2.482526"
                        z3="-0.000149"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.632037"
                        y3="-2.455734"
                        z3="0.000019"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.406814"
                        y3="-2.210671"
                        z3="0.000016"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.316622"
                        y3="1.581855"
                        z3="-0.000075"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.659576"
                        y3="-0.946253"
                        z3="0.000017"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.042474"
                        y3="-0.129612"
                        z3="-0.000581"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8N2O3/c16-12-9-7-8(13(17)18)4-5-10(9)14-11-3-1-2-6-15(11)12/h1-7,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,11,13,10,12,6,7,8,9,18,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:26O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s4s5;s1s4s6;s6;s7;s10;s4;s8;s11s12;s13;s14s16;s2s3s12;s10;s11;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
