<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000130950</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jul-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="-2.8140"
                        y3="2.4355"
                        z3="-0.5320"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.2320"
                        y3="-1.7215"
                        z3="0.7854"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.5876"
                        y3="-0.3831"
                        z3="-0.6906"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.1044"
                        y3="-0.7709"
                        z3="0.5858"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.8822"
                        y3="0.4627"
                        z3="0.0663"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.5338"
                        y3="0.4966"
                        z3="0.1988"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6084"
                        y3="0.3707"
                        z3="-0.9993"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7670"
                        y3="0.1473"
                        z3="-0.2183"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7955"
                        y3="1.2771"
                        z3="-0.1396"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.6585"
                        y3="-0.9150"
                        z3="-0.0539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7024"
                        y3="-1.7401"
                        z3="-0.8299"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9731"
                        y3="-2.0996"
                        z3="-0.4437"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4978"
                        y3="-0.7831"
                        z3="0.5080"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1094"
                        y3="1.4727"
                        z3="0.0727"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.9559"
                        y3="-0.6437"
                        z3="0.4244"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.4017"
                        y3="1.7175"
                        z3="0.5459"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.3123"
                        y3="0.6771"
                        z3="0.7199"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.0482"
                        y3="0.9373"
                        z3="1.0751"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.3087"
                        y3="1.3557"
                        z3="-1.3741"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.1082"
                        y3="-0.1356"
                        z3="-1.8355"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.5617"
                        y3="-1.5577"
                        z3="0.9280"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.1216"
                        y3="-2.3402"
                        z3="-1.1923"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.3661"
                        y3="-3.1070"
                        z3="-0.4426"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.8442"
                        y3="0.7433"
                        z3="-0.0856"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.4073"
                        y3="2.2895"
                        z3="-0.0550"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.6756"
                        y3="-1.4451"
                        z3="0.5647"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.6994"
                        y3="2.7358"
                        z3="0.7827"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.3114"
                        y3="0.8922"
                        z3="1.0895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C 12 H 11 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.14729999999992</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/C12H11N3O2/c16-11-9(13-12(17)14-11)7-15-6-5-8-3-1-2-4-10(8)15/h1-6,9,13-14H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,14,12,11,7,10,6,8,9,13,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s3;s1s5s6;s8;s3;s10s11;s2s4s5;s8;s10;s14;s15s16;s6;s7;s7;s4;s11;s12;s5;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2266.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=000130950.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000130950</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 13 7 8 11 6 13 21 9 13 24 7 9 18 19 20 10 14 12 15 12 22 23 16 25 17 26 17 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2232 1.2234 1.447 1.3767 1.369 1.4429 1.3956 1.0152 1.3735 1.3765 1.0135 1.5191 1.5217 1.0945 1.0957 1.0979 1.3965 1.3995 1.423 1.4091 1.3759 1.0819 1.0813 1.3978 1.0846 1.3996 1.0862 1.3935 1.087 1.0868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">7 7 8 6 6 13 9 9 13 4 4 4 7 7 9 3 3 3 6 6 19 3 3 10 1 1 5 8 8 12 3 3 12 10 10 11 2 2 4 8 8 16 10 10 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">8 11 11 13 21 21 13 24 24 7 9 18 9 18 18 6 19 20 19 20 20 10 14 14 5 6 6 12 15 15 12 22 22 11 23 23 4 5 5 16 25 25 17 26 26 17 27 27 16 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">125.4888 124.3315 110.1797 112.8025 124.0426 123.0743 111.3323 124.3557 124.3119 112.3112 100.5052 108.3258 111.8519 113.2382 109.8397 112.2355 108.373 107.3683 111.2175 111.1985 106.1741 107.1095 130.2247 122.6657 126.7013 124.7238 108.5745 107.0681 118.7679 134.1641 107.9322 121.3364 130.7313 107.7105 126.8843 125.4052 126.3888 126.8256 106.785 117.5446 122.0286 120.4262 119.197 120.7859 120.017 121.0405 119.406 119.5534 120.7842 119.5176 119.6982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">8 8 8 11 11 11 7 7 11 11 7 7 8 8 13 13 13 21 21 21 6 6 21 21 13 13 24 24 9 9 24 24 4 4 4 9 9 9 18 18 18 4 4 7 7 18 18 3 3 14 14 3 3 10 10 8 8 15 15 8 8 12 12 3 3 22 22 8 8 25 25 10 10 26 26 14 14 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">7 7 7 7 7 7 8 8 8 8 11 11 11 11 6 6 6 6 6 6 13 13 13 13 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">6 19 20 6 19 20 10 14 10 14 12 22 12 22 7 9 18 7 9 18 2 5 2 5 1 6 1 6 2 4 2 4 3 19 20 3 19 20 3 19 20 1 5 1 5 1 5 12 15 12 15 16 25 16 25 11 23 11 23 17 26 17 26 10 23 10 23 17 27 17 27 16 28 16 28 15 28 15 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-89.9756 33.2382 147.5325 90.0057 -146.7804 -32.4861 179.9898 -0.0259 0.0062 179.9905 -179.9927 0.1462 -0.0089 -179.87 -119.2248 -0.1939 114.959 63.9579 -177.0111 -61.8582 -179.493 0.2391 -2.6403 177.0918 179.8521 0.0578 -0.264 179.9417 179.5526 -0.178 -0.3313 179.9381 -67.2154 171.1838 53.08 -179.357 59.0421 -59.0617 55.8828 -65.7181 176.1781 -179.7191 0.0802 -60.3548 119.4446 66.2729 -113.9277 -0.0012 179.9929 -179.9869 0.0072 -179.9946 0.2741 -0.0125 -179.7438 -0.0041 179.9741 -179.9969 -0.0188 0.0075 179.989 179.9997 -0.0188 0.0078 -179.9707 179.8513 -0.1273 0.0031 -179.9201 179.7389 -0.1843 -0.0167 179.9739 -179.9983 -0.0077 0.0114 -179.9793 179.9346 -0.0561</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 40293 LenC2= 6990 LenP2D= 23692.</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= 192 RedAO= T EigKep= 6.19D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 168</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="78">0.00341 0.00553 0.00924 0.01338 0.01365 0.01720 0.01930 0.01974 0.01999 0.02020 0.02027 0.02044 0.02061 0.02104 0.02110 0.02128 0.02136 0.02151 0.02184 0.02283 0.03766 0.04414 0.04797 0.05536 0.05663 0.06658 0.09045 0.12709 0.13995 0.15371 0.15965 0.15992 0.15998 0.16000 0.16003 0.16010 0.16102 0.20242 0.21939 0.22002 0.22540 0.23185 0.23424 0.24245 0.24658 0.24742 0.25237 0.27601 0.28742 0.30786 0.33918 0.34149 0.34204 0.34896 0.35170 0.35226 0.35309 0.35529 0.35878 0.36055 0.38614 0.39018 0.40162 0.41464 0.43531 0.44139 0.45133 0.45291 0.45358 0.45667 0.46371 0.46434 0.47819 0.49423 0.50210 0.51199 0.93064 0.94282</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.06143776D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00170048 0.00000259 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000491 0.00000480 0.00000480</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="160">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="160">2.36936 2.36365 2.75906 2.65833 2.66378 2.77280 2.62794 1.92508 2.63790 2.71863 1.92803 2.94457 2.92403 2.09321 2.08753 2.08545 2.72284 2.67164 2.73932 2.68391 2.63055 2.05897 2.05694 2.66398 2.07066 2.66100 2.07020 2.69624 2.07023 2.07018 2.18955 2.19493 1.89331 1.98159 2.17034 2.12827 1.97833 2.17950 2.12536 1.99095 1.78840 1.94809 1.93937 1.89204 1.90243 1.95105 1.92684 1.90600 1.88563 1.90769 1.88536 1.87671 2.26993 2.13650 2.23195 2.20610 1.84491 1.86883 2.07613 2.33822 1.91444 2.09894 2.26943 1.87140 2.21526 2.19645 2.25415 2.19765 1.83137 2.04744 2.13189 2.10378 2.07554 2.10314 2.10450 2.11629 2.08353 2.08336 2.11448 2.09052 2.07819 -1.36973 0.72981 2.80025 1.64734 -2.53631 -0.46587 3.04680 -0.10465 0.01168 -3.13977 -3.04674 0.12116 -0.01203 -3.12732 -2.11347 -0.01570 2.01772 1.10982 -3.07559 -1.04217 -3.12939 0.01849 -0.06728 3.08059 3.12454 0.00453 -0.01731 -3.13732 3.13359 -0.01401 -0.00775 3.12783 -1.16697 2.99275 0.94526 3.10532 0.98185 -1.06563 1.01511 -1.10836 3.12734 -3.11418 0.00624 -0.98098 2.13944 1.10303 -2.05973 -0.00714 3.13078 -3.13980 -0.00188 -3.12914 0.00019 0.00131 3.13065 -0.00009 3.12869 -3.13721 -0.00844 0.00237 -3.13765 3.13909 -0.00094 0.00736 -3.12159 3.11928 -0.00967 -0.00131 3.13785 -3.13085 0.00831 -0.00244 3.14142 3.13759 -0.00175 0.00193 3.14128 -3.13723 0.00212</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="160">0.00005 0.00020 0.00014 0.00008 0.00002 0.00021 0.00009 0.00001 0.00017 -0.00022 0.00002 -0.00015 0.00009 -0.00001 0.00002 0.00002 0.00011 0.00003 0.00006 0.00002 0.00005 0.00002 0.00001 0.00003 0.00002 0.00003 0.00001 0.00006 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00004 0.00000 0.00008 -0.00013 0.00005 -0.00001 -0.00004 0.00001 0.00007 0.00002 -0.00006 0.00006 -0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00010 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00009 0.00005 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00008 -0.00001 -0.00001 0.00004 -0.00004 0.00005 -0.00008 0.00008 -0.00004 -0.00007 0.00000 -0.00007 0.00000 -0.00008 0.00004 -0.00008 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00004 0.00003 -0.00004 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="160">-0.00023 -0.00034 0.00004 -0.00020 -0.00032 0.00010 0.00042 -0.00002 -0.00019 -0.00031 -0.00014 -0.00020 -0.00028 -0.00017 -0.00011 -0.00001 -0.00035 0.00017 0.00001 0.00012 0.00023 0.00001 -0.00012 0.00005 -0.00011 0.00016 -0.00008 -0.00014 -0.00004 -0.00007 -0.00016 -0.00037 0.00041 -0.00029 0.00008 0.00028 0.00006 -0.00012 0.00006 -0.00047 0.00011 -0.00056 0.00018 0.00078 -0.00008 0.00027 -0.00033 -0.00020 0.00091 -0.00003 -0.00065 -0.00012 0.00008 0.00004 0.00032 -0.00040 0.00009 0.00002 -0.00001 -0.00001 -0.00038 0.00026 0.00013 0.00008 -0.00002 -0.00006 -0.00041 0.00035 0.00007 0.00002 0.00006 -0.00008 -0.00001 0.00011 -0.00010 -0.00006 -0.00006 0.00012 0.00001 -0.00020 0.00019 0.00073 0.00183 0.00072 0.00008 0.00118 0.00007 -0.00063 -0.00079 -0.00006 -0.00022 0.00076 0.00031 0.00019 -0.00027 0.00143 0.00148 0.00120 0.00053 0.00058 0.00030 0.00071 -0.00136 0.00157 -0.00050 -0.00119 0.00024 -0.00105 0.00039 -0.00132 0.00065 -0.00147 0.00051 -0.00067 -0.00103 -0.00076 -0.00063 -0.00099 -0.00071 -0.00114 -0.00150 -0.00122 0.00044 -0.00097 0.00003 -0.00137 0.00105 -0.00035 -0.00008 0.00004 0.00007 0.00018 0.00005 0.00010 -0.00013 -0.00008 0.00019 0.00020 0.00005 0.00006 -0.00012 0.00008 0.00002 0.00023 -0.00023 -0.00024 0.00028 0.00027 0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00011 -0.00017 -0.00009 0.00002 -0.00006 0.00002 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="160">0.00019 0.00034 0.00048 0.00020 0.00020 0.00067 -0.00002 0.00000 0.00037 -0.00030 0.00016 -0.00056 0.00042 0.00006 0.00020 0.00011 0.00050 -0.00008 0.00005 -0.00006 0.00000 0.00000 0.00013 -0.00001 0.00013 -0.00009 0.00009 0.00019 0.00007 0.00010 -0.00009 0.00026 -0.00039 0.00019 0.00020 -0.00027 0.00028 -0.00055 0.00027 0.00027 -0.00027 0.00024 -0.00007 0.00008 -0.00029 0.00005 0.00009 -0.00029 -0.00026 0.00000 0.00043 0.00012 -0.00008 -0.00004 -0.00044 0.00052 -0.00011 0.00000 0.00001 -0.00001 0.00046 -0.00006 -0.00041 -0.00019 0.00013 0.00006 0.00002 0.00005 -0.00006 -0.00004 -0.00009 0.00013 -0.00002 0.00000 0.00002 0.00007 -0.00005 -0.00002 0.00002 0.00001 -0.00004 0.00337 0.00313 0.00354 0.00076 0.00052 0.00092 -0.00204 -0.00244 0.00016 -0.00024 0.00224 0.00238 0.00000 0.00015 0.00133 0.00121 0.00083 -0.00029 -0.00041 -0.00079 0.00065 -0.00135 0.00225 0.00025 -0.00155 -0.00023 -0.00144 -0.00012 -0.00096 0.00096 -0.00107 0.00085 -0.00079 -0.00075 -0.00112 -0.00057 -0.00053 -0.00089 -0.00022 -0.00019 -0.00055 0.00076 -0.00055 0.00088 -0.00043 0.00075 -0.00056 -0.00026 -0.00041 0.00010 -0.00005 0.00040 0.00034 -0.00005 -0.00011 0.00026 -0.00044 0.00045 -0.00025 0.00011 -0.00005 -0.00009 -0.00025 -0.00017 0.00052 -0.00032 0.00037 0.00009 0.00003 0.00015 0.00010 -0.00008 -0.00016 0.00008 0.00000 -0.00003 0.00005 0.00003 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="160">-0.00004 -0.00001 0.00052 0.00000 -0.00012 0.00077 0.00040 -0.00002 0.00019 -0.00060 0.00002 -0.00075 0.00014 -0.00012 0.00009 0.00010 0.00015 0.00009 0.00006 0.00007 0.00023 0.00001 0.00001 0.00005 0.00002 0.00008 0.00001 0.00005 0.00003 0.00003 -0.00023 -0.00008 0.00002 -0.00011 0.00028 0.00001 0.00034 -0.00067 0.00032 -0.00020 -0.00016 -0.00032 0.00011 0.00085 -0.00037 0.00032 -0.00025 -0.00048 0.00065 -0.00003 -0.00022 -0.00001 0.00001 0.00000 -0.00013 0.00011 -0.00003 0.00002 0.00000 -0.00002 0.00008 0.00021 -0.00028 -0.00011 0.00011 0.00000 -0.00039 0.00040 0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00010 -0.00007 0.00001 -0.00011 0.00010 0.00004 -0.00019 0.00015 0.00410 0.00496 0.00425 0.00084 0.00171 0.00099 -0.00269 -0.00325 0.00010 -0.00046 0.00300 0.00269 0.00019 -0.00012 0.00276 0.00268 0.00202 0.00024 0.00016 -0.00049 0.00136 -0.00272 0.00382 -0.00025 -0.00276 0.00000 -0.00249 0.00027 -0.00228 0.00162 -0.00254 0.00136 -0.00146 -0.00179 -0.00187 -0.00119 -0.00153 -0.00161 -0.00136 -0.00169 -0.00177 0.00119 -0.00152 0.00091 -0.00180 0.00180 -0.00091 -0.00034 -0.00038 0.00017 0.00013 0.00045 0.00044 -0.00018 -0.00020 0.00045 -0.00024 0.00050 -0.00019 -0.00001 0.00003 -0.00006 -0.00002 -0.00040 0.00028 -0.00004 0.00064 0.00012 0.00007 0.00013 0.00009 -0.00005 -0.00005 -0.00009 -0.00009 -0.00001 -0.00001 0.00004 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="160">2.36932 2.36364 2.75957 2.65833 2.66366 2.77358 2.62834 1.92506 2.63808 2.71803 1.92806 2.94382 2.92417 2.09309 2.08762 2.08555 2.72298 2.67173 2.73938 2.68398 2.63078 2.05898 2.05695 2.66403 2.07068 2.66108 2.07021 2.69629 2.07026 2.07021 2.18932 2.19485 1.89333 1.98148 2.17062 2.12828 1.97867 2.17884 2.12568 1.99074 1.78824 1.94777 1.93949 1.89289 1.90207 1.95138 1.92659 1.90552 1.88628 1.90766 1.88514 1.87670 2.26994 2.13650 2.23182 2.20621 1.84488 1.86886 2.07613 2.33820 1.91452 2.09915 2.26915 1.87129 2.21536 2.19645 2.25376 2.19804 1.83138 2.04743 2.13186 2.10383 2.07550 2.10325 2.10443 2.11630 2.08342 2.08346 2.11452 2.09033 2.07834 -1.36563 0.73477 2.80449 1.64818 -2.53460 -0.46488 3.04412 -0.10790 0.01178 -3.14023 -3.04374 0.12385 -0.01184 -3.12744 -2.11072 -0.01302 2.01974 1.11006 -3.07543 -1.04266 -3.12803 0.01577 -0.06346 3.08034 3.12178 0.00453 -0.01980 -3.13705 3.13131 -0.01240 -0.01029 3.12919 -1.16843 2.99096 0.94339 3.10412 0.98033 -1.06724 1.01375 -1.11005 3.12557 -3.11299 0.00472 -0.98008 2.13764 1.10483 -2.06064 -0.00748 3.13040 -3.13963 -0.00175 -3.12869 0.00062 0.00113 3.13045 0.00036 3.12845 -3.13671 -0.00863 0.00236 -3.13762 3.13902 -0.00096 0.00696 -3.12131 3.11924 -0.00903 -0.00119 3.13792 -3.13071 0.00840 -0.00249 3.14137 3.13750 -0.00184 0.00192 3.14127 -3.13719 0.00216</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">0.000218 0.000050 0.006500 0.001700</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.302080e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 13 7 8 11 6 13 21 9 13 24 7 9 18 19 20 10 14 12 15 12 22 23 16 25 17 26 17 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2538 1.2508 1.46 1.4067 1.4096 1.4673 1.3906 1.0187 1.3959 1.4386 1.0203 1.5582 1.5473 1.1077 1.1047 1.1036 1.4409 1.4138 1.4496 1.4203 1.392 1.0896 1.0885 1.4097 1.0957 1.4081 1.0955 1.4268 1.0955 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">7 7 8 6 6 13 9 9 13 4 4 4 7 7 9 3 3 3 6 6 19 3 3 10 1 1 5 8 8 12 3 3 12 10 10 11 2 2 4 8 8 16 10 10 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">8 11 11 13 21 21 13 24 24 7 9 18 9 18 18 6 19 20 19 20 20 10 14 14 5 6 6 12 15 15 12 22 22 11 23 23 4 5 5 16 25 25 17 26 26 17 27 27 16 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">125.4517 125.7602 108.4786 113.5369 124.3515 121.941 113.3498 124.8763 121.7739 114.0728 102.4678 111.6174 111.1179 108.4059 109.0013 111.7872 110.3997 109.206 108.0388 109.3026 108.0231 107.5276 130.0576 122.4124 127.8812 126.4004 105.7058 107.0762 118.9533 133.9701 109.6896 120.2607 130.0287 107.2233 126.9249 125.8473 129.1534 125.9158 104.9297 117.3098 122.1484 120.538 118.9194 120.5013 120.5792 121.2543 119.3777 119.3678 121.1506 119.7779 119.0714</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">8 8 8 11 11 11 7 7 11 11 7 7 8 8 13 13 13 21 21 21 6 6 21 21 13 13 24 24 9 9 24 24 4 4 4 9 9 9 18 18 18 4 4 7 7 18 18 3 3 14 14 3 3 10 10 8 8 15 15 8 8 12 12 3 3 22 22 8 8 25 25 10 10 26 26 14 14 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">7 7 7 7 7 7 8 8 8 8 11 11 11 11 6 6 6 6 6 6 13 13 13 13 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">6 19 20 6 19 20 10 14 10 14 12 22 12 22 7 9 18 7 9 18 2 5 2 5 1 6 1 6 2 4 2 4 3 19 20 3 19 20 3 19 20 1 5 1 5 1 5 12 15 12 15 16 25 16 25 11 23 11 23 17 26 17 26 10 23 10 23 17 27 17 27 16 28 16 28 15 28 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-78.4795 41.8151 160.4423 94.3856 -145.3198 -26.6927 174.5689 -5.9959 0.6692 -179.8957 -174.5653 6.942 -0.6892 -179.182 -121.093 -0.8998 115.6068 63.5882 -176.2186 -59.712 -179.3007 1.0591 -3.8547 176.5051 179.0227 0.2597 -0.992 -179.755 179.5417 -0.8028 -0.4441 179.2114 -66.8627 171.4718 54.1595 177.9216 56.2561 -61.0562 58.1613 -63.5042 179.1835 -178.4296 0.3574 -56.2063 122.5807 63.1989 -118.0141 -0.4093 179.3803 -179.8971 -0.1075 -179.2867 0.0108 0.0753 179.3728 -0.0049 179.2608 -179.7491 -0.4834 0.1358 -179.7742 179.8563 -0.0537 0.4217 -178.8541 178.7215 -0.5543 -0.075 179.7855 -179.3844 0.4761 -0.1395 179.9899 179.7704 -0.1002 0.1106 179.9821 -179.7499</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.8140"
                                 y3="2.4355"
                                 z3="-0.5320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.2320"
                                 y3="-1.7215"
                                 z3="0.7854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.5876"
                                 y3="-0.3831"
                                 z3="-0.6906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.1044"
                                 y3="-0.7709"
                                 z3="0.5858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.8822"
                                 y3="0.4627"
                                 z3="0.0663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.5338"
                                 y3="0.4966"
                                 z3="0.1988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6084"
                                 y3="0.3707"
                                 z3="-0.9993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.7670"
                                 y3="0.1473"
                                 z3="-0.2183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.7955"
                                 y3="1.2771"
                                 z3="-0.1396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.6585"
                                 y3="-0.9150"
                                 z3="-0.0539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.7024"
                                 y3="-1.7401"
                                 z3="-0.8299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.9731"
                                 y3="-2.0996"
                                 z3="-0.4437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.4978"
                                 y3="-0.7831"
                                 z3="0.5080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.1094"
                                 y3="1.4727"
                                 z3="0.0727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.9559"
                                 y3="-0.6437"
                                 z3="0.4244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.4017"
                                 y3="1.7175"
                                 z3="0.5459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.3123"
                                 y3="0.6771"
                                 z3="0.7199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.0482"
                                 y3="0.9373"
                                 z3="1.0751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.3087"
                                 y3="1.3557"
                                 z3="-1.3741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.1082"
                                 y3="-0.1356"
                                 z3="-1.8355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.5617"
                                 y3="-1.5577"
                                 z3="0.9280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.1216"
                                 y3="-2.3402"
                                 z3="-1.1923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.3661"
                                 y3="-3.1070"
                                 z3="-0.4426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.8442"
                                 y3="0.7433"
                                 z3="-0.0856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.4073"
                                 y3="2.2895"
                                 z3="-0.0550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.6756"
                                 y3="-1.4451"
                                 z3="0.5647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.6994"
                                 y3="2.7358"
                                 z3="0.7827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.3114"
                                 y3="0.8922"
                                 z3="1.0895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 11 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.14729999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11N3O2/c16-11-9(13-12(17)14-11)7-15-6-5-8-3-1-2-4-10(8)15/h1-6,9,13-14H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,14,12,11,7,10,6,8,9,13,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s3;s1s5s6;s8;s3;s10s11;s2s4s5;s8;s10;s14;s15s16;s6;s7;s7;s4;s11;s12;s5;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  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="192">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="192">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="192">1.13247 0.85920 0.97496 0.83787 1.32329 1.05737 1.01833 0.43930 0.21078 0.33800 1.13246 0.85924 0.97355 0.82794 1.21140 1.12600 1.06967 0.35300 0.29119 0.36978 1.15908 0.83106 0.82423 0.67837 0.99773 0.99474 1.14121 0.08868 0.05082 0.37124 1.15906 0.83127 0.81706 0.70399 0.95589 0.99901 1.19165 0.13314 0.17034 0.44851 1.15908 0.83111 0.83591 0.67340 1.00967 1.01182 1.14425 0.17389 0.09254 0.42638 1.17426 0.81404 0.74102 0.55422 0.91497 0.80304 0.93031 0.06965 0.00115 0.17808 1.17423 0.81417 0.73454 0.64654 0.83048 0.94395 0.90383 0.08680 0.22019 0.10702 1.17424 0.81387 0.76245 0.27871 0.83398 0.96413 0.84405 -0.02462 -0.07967 0.17272 1.17445 0.81402 0.79362 0.21323 0.88654 0.87458 0.76292 0.11274 0.07820 0.13772 1.17425 0.81391 0.75631 0.38198 0.92545 0.90791 0.82767 -0.10275 -0.15523 0.17621 1.17431 0.81419 0.76107 0.44462 0.95926 0.81611 0.85155 0.12755 0.05881 0.25041 1.17425 0.81411 0.74024 0.54771 0.88982 0.94026 0.83545 0.09126 0.17163 0.23953 1.17439 0.81445 0.79343 0.08188 0.87381 0.86644 0.80275 0.15200 0.12409 0.15202 1.17429 0.81412 0.74798 0.50644 0.92354 0.91796 0.81199 0.11512 0.11054 0.23681 1.17435 0.81406 0.75137 0.54185 0.90949 0.93470 0.78126 0.11902 0.16140 0.22377 1.17437 0.81413 0.75412 0.51645 0.89990 0.94119 0.78675 0.00366 0.11803 0.22437 1.17436 0.81416 0.75361 0.50797 0.92413 0.91341 0.79445 0.15248 -0.02893 0.24048 0.51378 0.17658 0.51298 0.22051 0.51414 0.23670 0.48609 0.15832 0.51589 0.20866 0.51615 0.22189 0.48177 0.15367 0.52040 0.23432 0.52009 0.23566 0.51970 0.24993 0.51989 0.24938</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8751 0.1049 -0.3785</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9592</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.3225 -104.5792 -99.7381</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.8934 6.3688 5.1445</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7759 -2.0326 2.8085 -5.8934 6.3688 5.1445</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.1427 -22.3045 -3.0921 59.0283 46.1260 -2.1879 -11.9909 1.3570 3.6200 -15.2351</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4492.9644 -1125.5325 -309.6581 -299.2940 181.6761 30.8195 34.4920 -18.7314 -10.5265 -1097.6400 -890.4877 -243.7069 80.0677 6.9905 -0.9956</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.822579"
                                 y3="2.481225"
                                 z3="-0.684049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.209171"
                                 y3="-1.655365"
                                 z3="1.130238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.594934"
                                 y3="-0.40432"
                                 z3="-0.876976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.056679"
                                 y3="-0.741804"
                                 z3="0.653715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.852748"
                                 y3="0.521184"
                                 z3="0.191719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.505997"
                                 y3="0.510095"
                                 z3="0.122231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.635995"
                                 y3="0.328952"
                                 z3="-1.15772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.748227"
                                 y3="0.135852"
                                 z3="-0.279471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.780493"
                                 y3="1.333147"
                                 z3="-0.181867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.675319"
                                 y3="-0.946783"
                                 z3="-0.068539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.778396"
                                 y3="-1.793898"
                                 z3="-1.026712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.035564"
                                 y3="-2.155013"
                                 z3="-0.550408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.445746"
                                 y3="-0.754012"
                                 z3="0.718883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.048411"
                                 y3="1.470775"
                                 z3="0.076365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.938868"
                                 y3="-0.665922"
                                 z3="0.516016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.309922"
                                 y3="1.717833"
                                 z3="0.655038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.243876"
                                 y3="0.661526"
                                 z3="0.873387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.903429"
                                 y3="1.045786"
                                 z3="0.88177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.403874"
                                 y3="1.331918"
                                 z3="-1.558327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.217919"
                                 y3="-0.216953"
                                 z3="-1.920102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.493428"
                                 y3="-1.50996"
                                 z3="1.014891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.000874"
                                 y3="-2.404129"
                                 z3="-1.485205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.454946"
                                 y3="-3.159449"
                                 z3="-0.555881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.836352"
                                 y3="0.77985"
                                 z3="0.110685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.344043"
                                 y3="2.292406"
                                 z3="-0.095226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.664478"
                                 y3="-1.469189"
                                 z3="0.684472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.579242"
                                 y3="2.740652"
                                 z3="0.940468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.21431"
                                 y3="0.893997"
                                 z3="1.325402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 11 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.14729999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11N3O2/c16-11-9(13-12(17)14-11)7-15-6-5-8-3-1-2-4-10(8)15/h1-6,9,13-14H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,14,12,11,7,10,6,8,9,13,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s3;s1s5s6;s8;s3;s10s11;s2s4s5;s8;s10;s14;s15s16;s6;s7;s7;s4;s11;s12;s5;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.725003 0.000000 4.476939 5.354759 0.000000 3.572693 2.386396 3.080254 0.000000 2.381171 2.396920 4.666962 2.243756 0.000000 2.503763 3.607277 2.499695 1.467303 2.347805 0.000000 3.104480 4.684000 1.460031 2.538929 3.493628 1.558201 0.000000 5.153322 6.378584 1.406728 4.014777 5.633953 3.300212 2.548161 0.000000 1.253811 3.562856 3.859465 2.351069 1.395915 1.547330 2.561166 4.685334 0.000000 6.508223 7.023913 2.296919 4.791187 6.696141 4.431962 3.711955 1.440864 5.914119 0.000000 5.600100 5.435756 1.409613 3.459536 5.318991 3.441933 2.554243 2.285362 4.812262 2.287797 0.000000 6.716705 6.486211 2.290631 4.493721 6.510376 4.483068 3.698126 2.324658 5.957977 1.449588 1.392028 0.000000 3.580965 1.250788 4.358456 1.390648 1.438637 2.390938 3.548119 5.363387 2.368573 6.174514 4.687412 5.798160 0.000000 5.032473 7.073948 2.556841 4.699001 5.978186 3.682232 3.167454 1.413771 4.837763 2.501718 3.672575 3.679585 5.962237 0.000000 7.553930 8.230845 3.631909 5.997609 7.888198 5.584321 4.971976 2.464660 7.045079 1.420263 3.693363 2.641443 7.387925 2.886623 0.000000 6.323250 8.254758 3.771174 5.903408 7.276707 4.993555 4.559094 2.411402 6.159671 2.833101 4.644261 4.251591 7.193965 1.409719 2.469248 0.000000 7.461347 8.768578 4.185043 6.458684 8.126481 5.800708 5.296145 2.798871 7.134872 2.436033 4.652853 3.851848 7.820352 2.471881 1.408142 1.426791 0.000000 2.862763 4.276200 2.727835 2.139503 3.074062 1.107680 2.178277 3.034426 2.176527 4.204860 3.812433 4.575361 3.119163 3.089118 5.148938 4.272631 5.161635 0.000000 2.816985 5.534666 2.115745 3.453291 3.951541 2.171254 1.104675 2.774452 2.746446 4.110155 3.383948 4.373265 4.334717 2.950458 5.210919 4.340529 5.288123 2.507090 0.000000 3.373859 4.507903 2.099918 2.757448 3.456436 2.186940 1.103573 3.407956 2.804622 4.372441 2.696326 4.027070 3.495122 4.183685 5.720900 5.556625 6.197299 3.089320 1.786772 0.000000 4.536805 2.722078 3.027021 1.018707 3.220178 2.208534 2.972714 3.859067 3.342457 4.343896 3.067563 3.914082 2.114385 4.723371 5.520065 5.798302 6.136126 2.626339 3.985580 3.218999 0.000000 5.699160 5.012551 2.173037 3.401739 5.120540 3.653383 2.825346 3.310369 4.837553 3.359086 1.089559 2.252969 4.411357 4.652504 4.747005 5.702719 5.741452 4.280449 3.758619 2.541325 3.046794 0.000000 7.725665 7.036741 3.339683 5.259553 7.341183 5.441916 4.699475 3.381547 6.908916 2.276391 2.212969 1.088486 6.498408 4.690839 3.093326 5.097566 4.454540 5.570415 5.417576 4.899931 4.558267 2.730682 0.000000 2.753463 2.713507 5.645937 3.215104 1.020271 3.341282 4.410801 6.627492 2.149018 7.709642 6.280386 7.501580 2.157875 6.919431 8.902755 8.218145 9.112972 4.016613 4.768358 4.267407 4.151622 6.006941 8.314170 0.000000 4.212256 6.922777 2.905964 4.618685 5.497835 3.368479 2.984057 2.201826 4.235502 3.502192 4.229126 4.523818 5.734588 1.095745 3.982266 2.181218 3.465114 2.749493 2.473542 4.023767 4.872534 5.078738 5.582923 6.366122 0.000000 8.575235 8.886789 4.487010 6.760473 8.760567 6.504494 5.892538 3.465525 8.001952 2.190135 4.258547 2.984372 8.141769 3.982083 1.095502 3.463062 2.180033 6.112742 6.210036 6.553969 6.166899 5.227889 3.045897 9.780245 5.077679 0.000000 6.609816 8.945410 4.701069 6.631239 7.792376 5.612892 5.290266 3.409670 6.609609 3.928403 5.681257 5.345390 7.849345 2.168572 3.451701 1.095520 2.183805 4.792739 4.908535 6.320051 6.618551 6.719924 6.189854 8.680755 2.503937 4.355002 0.000000 8.434973 9.764186 5.279653 7.482934 9.145259 6.837948 6.380536 3.894115 8.147490 3.431912 5.695135 4.787437 8.836309 3.451910 2.171452 2.180548 1.095491 6.135681 6.330218 7.289793 7.132263 6.779164 5.252022 10.124445 4.353470 2.509533 2.496349 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9731602 0.2625242 0.2284040</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= 188 188 189 189 189 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 40293 LenC2= 6993 LenP2D= 23589.</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= 192 RedAO= T EigKep= 6.67D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 28 MxSgA2= 28.</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">-777.257993573332</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.050506431515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.207487141817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.515938400379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.465431968864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.604865190331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088926789952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.611528877580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006663687249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.618479118641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006950241061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.618990776949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000511658309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.619001564755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010787806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.619005423266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003858511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.618922596143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000082827123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.618922452741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000143402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.618922874720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000421979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.618923104011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.618923119607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.618923120976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.618923121038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.618923121065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.618923121077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-777.618923121</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.752381459874e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.099517881149e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.403551044013e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   939524096 MDV=   767739939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739939 LenY=   767702634</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=  18528 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">3.44295201e-01 4.12540136e-02 -1.48919305e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001543791 0.045945693 -0.016780415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030668582 -0.035063018 0.009879993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025643443 0.022138923 -0.006776488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005281665 -0.012199732 0.002184957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008224539 0.017595753 -0.007272633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007424957 -0.007955079 0.007251954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011486990 0.006180450 -0.013032016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006665822 0.022209348 0.001748864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008386413 0.000177946 0.004117037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024945459 -0.012660843 0.006997770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001381707 -0.019852730 -0.001834682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008407194 -0.027650828 -0.000162372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028008686 -0.018521052 0.008875688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003519463 0.007292305 0.000199052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006845100 -0.003553807 0.001780482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010085163 0.018146777 -0.001245901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014603843 -0.015781680 0.002909912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008386148 0.010244486 0.000241665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001841576 0.007512676 0.000522959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007360326 -0.000973789 -0.000936063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001960064 -0.003130979 0.001568078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002846627 -0.002799270 -0.002621545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002474528 -0.004590104 -0.000004649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004710035 -0.000198668 -0.000310376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004719355 0.005798938 -0.000975043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003840827 -0.005182829 0.000589364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001067896 0.005703019 0.001047376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005424033 0.001168096 0.002037032</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045945693</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012178933</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636917930201</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636995653196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077722996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636990847575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004805622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636996899397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006051823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636912527614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000084371783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636912744905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636912826447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636912924087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636912954818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636912955333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636912955487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636912955518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636912955502</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">-777.636912956</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.739980907307e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.065865799912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.387525974921e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   939524096 MDV=   767739939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739939 LenY=   767702634</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="192">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-18.777702 -18.764395 -14.068231 -14.062896 -14.054575 -10.058833 -10.043425 -9.987849 -9.973946 -9.945407 -9.944102 -9.914777 -9.913839 -9.908993 -9.908876 -9.904544 -9.904328 -1.005107 -0.979859 -0.923818 -0.914296 -0.848589 -0.780010 -0.750355 -0.707983 -0.681060 -0.661296 -0.631100 -0.614985 -0.583889 -0.568236 -0.540414 -0.528873 -0.500926 -0.486937 -0.478688 -0.453198 -0.446674 -0.445162 -0.430006 -0.409953 -0.399141 -0.392959 -0.389758 -0.383870 -0.376285 -0.370776 -0.363253 -0.362213 -0.354352 -0.321638 -0.305130 -0.300321 -0.266664 -0.258672 -0.256084 -0.246682 -0.234196 -0.210129 -0.191187 -0.077032 -0.054381 -0.021228 -0.011087 0.009487 0.034756 0.059620 0.069539 0.073677 0.090738 0.092617 0.098457 0.103538 0.106755 0.114241 0.122011 0.132338 0.133718 0.139631 0.150989 0.160570 0.168378 0.186539 0.189258 0.192325 0.205464 0.216504 0.230630 0.234655 0.241613 0.247735 0.257951 0.270164 0.281867 0.287169 0.300671 0.306312 0.312315 0.318056 0.326511 0.333791 0.336101 0.347035 0.349965 0.351843 0.354618 0.360996 0.367495 0.373215 0.382861 0.386077 0.396125 0.405064 0.417111 0.424394 0.426594 0.438904 0.447732 0.458680 0.462268 0.470588 0.495630 0.503844 0.518717 0.534746 0.552513 0.563514 0.574466 0.593163 0.606444 0.616440 0.626861 0.641659 0.657446 0.681481 0.686048 0.707822 0.724380 0.740055 0.757737 0.769453 0.780976 0.785044 0.800597 0.813443 0.839981 0.860411 0.879514 0.893365 0.915588 0.921976 0.929915 0.944607 0.954799 0.966318 0.976261 1.003659 1.042482 1.074580 1.099280 1.129278 1.153294 1.156533 1.181013 1.202910 1.239671 1.275015 1.290230 1.347039 1.367518 1.448554 1.463379 1.523477 1.622483 1.670729 22.277164 22.330611 22.407846 22.473484 22.521270 22.546775 22.577124 22.591214 22.651170 22.675597 22.721714 22.778416 31.407388 31.470204 31.516605 41.514382 41.524195</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1446.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jul  7 09:25:53 2017</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.191554 -0.214224 -0.137137 -0.409911 -0.358043 -0.180740 -0.461745 0.260132 0.151971 0.294299 -0.257890 -0.444261 0.164722 -0.358769 -0.411275 -0.232959 -0.246116 0.309649 0.266505 0.249161 0.355585 0.275458 0.261967 0.364557 0.245272 0.244250 0.230363 0.230733</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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="192">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">1.13254 0.85914 0.97859 0.85201 1.31539 1.03459 1.02124 0.44453 0.23048 0.34292 1.13253 0.85917 0.97799 0.84216 1.19339 1.11879 1.06665 0.35262 0.31251 0.36869 1.15915 0.83106 0.82123 0.71427 0.98632 0.98021 1.12877 0.10800 0.07845 0.36373 1.15909 0.83126 0.81853 0.71363 0.95464 1.00722 1.16956 0.12011 0.19401 0.42546 1.15918 0.83110 0.83256 0.71000 0.99854 0.99660 1.12351 0.18334 0.14490 0.41920 1.17433 0.81406 0.73655 0.58316 0.91081 0.79515 0.90373 0.08237 0.01396 0.14334 1.17429 0.81421 0.73361 0.65934 0.81546 0.94168 0.89172 0.09077 0.21682 0.10339 1.17432 0.81394 0.75932 0.33689 0.82212 0.94693 0.83023 -0.01656 -0.08767 0.15877 1.17454 0.81409 0.79133 0.23942 0.87270 0.85338 0.75658 0.11594 0.07789 0.13497 1.17433 0.81397 0.75419 0.42783 0.90641 0.88871 0.82509 -0.08679 -0.14706 0.16420 1.17439 0.81423 0.76187 0.45269 0.94104 0.79642 0.85233 0.12646 0.05816 0.24596 1.17430 0.81416 0.74082 0.55845 0.87959 0.92957 0.83026 0.10553 0.16606 0.22942 1.17450 0.81448 0.79420 0.11535 0.86323 0.83917 0.79205 0.14553 0.11992 0.15127 1.17432 0.81414 0.74792 0.51880 0.91083 0.90839 0.81562 0.12175 0.09935 0.22865 1.17438 0.81408 0.75098 0.55280 0.89673 0.92793 0.78769 0.12459 0.15429 0.21660 1.17441 0.81417 0.75355 0.53488 0.88247 0.92995 0.78918 0.01639 0.12044 0.21698 1.17440 0.81419 0.75328 0.52357 0.90685 0.90213 0.79797 0.15439 -0.02250 0.23757 0.50846 0.19484 0.50843 0.22791 0.51122 0.24882 0.48401 0.16392 0.51264 0.22491 0.51189 0.22862 0.48133 0.16254 0.51514 0.24307 0.51542 0.24278 0.51569 0.25928 0.51587 0.25934</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.211445 -0.224508 -0.171203 -0.393502 -0.398927 -0.157477 -0.441289 0.261722 0.169157 0.279122 -0.223548 -0.428166 0.190306 -0.339783 -0.400067 -0.232409 -0.241847 0.296702 0.263656 0.239965 0.352070 0.262452 0.259486 0.356125 0.241787 0.241798 0.225027 0.224796</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">5.17186208e-01 -1.13144695e-01 -1.85841946e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3146 -0.2876 -0.4724</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4261</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.6979 -103.6391 -101.1642</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9948 7.7867 6.9956</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.5308 -0.4720 2.0029 -4.9948 7.7867 6.9956</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.8729 -26.4148 -6.9772 58.0843 37.2763 -1.6732 -5.1501 0.9249 2.8044 -20.4795</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4462.2182 -1143.3573 -416.8128 -244.7232 227.6709 70.7610 48.4562 12.6385 -6.0148 -1076.9046 -914.1730 -265.7075 107.1188 15.1400 9.9903</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">-777.636913</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.261E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.302E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.1381291,-0.350946,1.4890751,-3.7135146,5.789193,5.2010444</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H11N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5171862 -0.1131447 -0.1858419</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.82257912"
                        y3="2.48122519"
                        z3="-0.68404876">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000067915 -0.000009466 -0.000148890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000067841 -0.000113519 0.000217871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000118217 -0.000087298 -0.000115294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000026668 -0.000134808 0.000269003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001985 -0.000422295 0.000183290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000284398 0.000038077 -0.000340760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000286936 0.000070490 0.000239925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000055726 0.000120820 0.000048668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000098275 0.000325949 0.000266105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000091722 -0.000064971 0.000022014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000044951 0.000043934 -0.000052433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005046 -0.000064717 0.000051478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000112861 0.000256819 -0.000559099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000019245 0.000008258 -0.000010106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001119 -0.000004110 -0.000004204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005599 0.000030824 -0.000000778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000024564 -0.000016784 0.000004781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000068493 0.000026197 0.000021609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000038642 0.000007090 -0.000023042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000015763 -0.000036049 -0.000020164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014322 -0.000029548 -0.000018731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007407 -0.000040503 -0.000019144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007952 -0.000009265 -0.000010210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006211 0.000094169 -0.000016544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000017546 0.000008626 -0.000000874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008573 -0.000012992 0.000003175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001922 0.000016265 0.000004203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000016685 -0.000001194 0.000008148</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.20917078"
                        y3="-1.65536549"
                        z3="1.13023829"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.59493377"
                        y3="-0.40431971"
                        z3="-0.87697565"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.05667939"
                        y3="-0.7418043"
                        z3="0.65371548"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.8527475"
                        y3="0.52118419"
                        z3="0.19171915"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.50599718"
                        y3="0.51009452"
                        z3="0.12223051"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.63599482"
                        y3="0.32895173"
                        z3="-1.1577203"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7482274"
                        y3="0.13585189"
                        z3="-0.27947099"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7804933"
                        y3="1.33314655"
                        z3="-0.18186687"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.67531851"
                        y3="-0.94678302"
                        z3="-0.06853898"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.77839563"
                        y3="-1.79389837"
                        z3="-1.02671162"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.03556412"
                        y3="-2.15501341"
                        z3="-0.55040782"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4457456"
                        y3="-0.7540118"
                        z3="0.71888262"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.04841146"
                        y3="1.47077466"
                        z3="0.07636504"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.93886837"
                        y3="-0.66592192"
                        z3="0.51601627"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.30992153"
                        y3="1.71783281"
                        z3="0.65503815"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.24387637"
                        y3="0.66152645"
                        z3="0.8733875"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.90342873"
                        y3="1.04578603"
                        z3="0.88176997"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.40387384"
                        y3="1.33191824"
                        z3="-1.55832668"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.21791934"
                        y3="-0.21695293"
                        z3="-1.9201015"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.49342792"
                        y3="-1.50995993"
                        z3="1.01489087"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.00087358"
                        y3="-2.40412907"
                        z3="-1.4852049"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.45494624"
                        y3="-3.1594486"
                        z3="-0.55588086"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.83635223"
                        y3="0.77985033"
                        z3="0.11068459"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.34404262"
                        y3="2.29240576"
                        z3="-0.09522626"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.6644784"
                        y3="-1.46918916"
                        z3="0.68447243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.57924151"
                        y3="2.74065244"
                        z3="0.94046848"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.21431025"
                        y3="0.89399689"
                        z3="1.32540184"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.14729999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H11N3O2/c16-11-9(13-12(17)14-11)7-15-6-5-8-3-1-2-4-10(8)15/h1-6,9,13-14H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,14,12,11,7,10,6,8,9,13,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s3;s1s5s6;s8;s3;s10s11;s2s4s5;s8;s10;s14;s15s16;s6;s7;s7;s4;s11;s12;s5;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000130950</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H11N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.82258"
                        y3="2.48123"
                        z3="-0.68405"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.20917"
                        y3="-1.65537"
                        z3="1.13024"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.59493"
                        y3="-0.40432"
                        z3="-0.87698"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.05668"
                        y3="-0.7418"
                        z3="0.65372"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.85275"
                        y3="0.52118"
                        z3="0.19172"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.5060"
                        y3="0.5101"
                        z3="0.12223"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6360"
                        y3="0.32895"
                        z3="-1.15772"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.74823"
                        y3="0.13585"
                        z3="-0.27947"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.78049"
                        y3="1.33315"
                        z3="-0.18187"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.67532"
                        y3="-0.94678"
                        z3="-0.06854"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7784"
                        y3="-1.7939"
                        z3="-1.02671"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.03556"
                        y3="-2.15501"
                        z3="-0.55041"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.44575"
                        y3="-0.75401"
                        z3="0.71888"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.04841"
                        y3="1.47078"
                        z3="0.07637"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.93887"
                        y3="-0.66592"
                        z3="0.51602"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.30992"
                        y3="1.71783"
                        z3="0.65504"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.24388"
                        y3="0.66153"
                        z3="0.87339"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.90343"
                        y3="1.04579"
                        z3="0.88177"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.40387"
                        y3="1.33192"
                        z3="-1.55833"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.21792"
                        y3="-0.21695"
                        z3="-1.9201"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.49343"
                        y3="-1.50996"
                        z3="1.01489"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.00087"
                        y3="-2.40413"
                        z3="-1.48521"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.45495"
                        y3="-3.15945"
                        z3="-0.55588"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.83635"
                        y3="0.77985"
                        z3="0.11069"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.34404"
                        y3="2.29241"
                        z3="-0.09523"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.66448"
                        y3="-1.46919"
                        z3="0.68447"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.57924"
                        y3="2.74065"
                        z3="0.94047"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.21431"
                        y3="0.8940"
                        z3="1.3254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C 12 H 11 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.14729999999992</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/C12H11N3O2/c16-11-9(13-12(17)14-11)7-15-6-5-8-3-1-2-4-10(8)15/h1-6,9,13-14H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,14,12,11,7,10,6,8,9,13,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s3;s1s5s6;s8;s3;s10s11;s2s4s5;s8;s10;s14;s15s16;s6;s7;s7;s4;s11;s12;s5;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28237.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=000130950-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000130950</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000560 0.000134 0.009246 0.003437</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.403399e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1126.7048392723</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.822579"
                                 y3="2.481225"
                                 z3="-0.684049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.209171"
                                 y3="-1.655365"
                                 z3="1.130238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.594934"
                                 y3="-0.40432"
                                 z3="-0.876976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.056679"
                                 y3="-0.741804"
                                 z3="0.653715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.852748"
                                 y3="0.521184"
                                 z3="0.191719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.505997"
                                 y3="0.510095"
                                 z3="0.122231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.635995"
                                 y3="0.328952"
                                 z3="-1.15772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.748227"
                                 y3="0.135852"
                                 z3="-0.279471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.780493"
                                 y3="1.333147"
                                 z3="-0.181867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.675319"
                                 y3="-0.946783"
                                 z3="-0.068539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.778396"
                                 y3="-1.793898"
                                 z3="-1.026712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.035564"
                                 y3="-2.155013"
                                 z3="-0.550408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.445746"
                                 y3="-0.754012"
                                 z3="0.718883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.048411"
                                 y3="1.470775"
                                 z3="0.076365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.938868"
                                 y3="-0.665922"
                                 z3="0.516016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.309922"
                                 y3="1.717833"
                                 z3="0.655038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.243876"
                                 y3="0.661526"
                                 z3="0.873387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.903429"
                                 y3="1.045786"
                                 z3="0.88177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.403874"
                                 y3="1.331918"
                                 z3="-1.558327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.217919"
                                 y3="-0.216953"
                                 z3="-1.920102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.493428"
                                 y3="-1.50996"
                                 z3="1.014891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.000874"
                                 y3="-2.404129"
                                 z3="-1.485205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.454946"
                                 y3="-3.159449"
                                 z3="-0.555881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.836352"
                                 y3="0.77985"
                                 z3="0.110685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.344043"
                                 y3="2.292406"
                                 z3="-0.095226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.664478"
                                 y3="-1.469189"
                                 z3="0.684472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.579242"
                                 y3="2.740652"
                                 z3="0.940468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.21431"
                                 y3="0.893997"
                                 z3="1.325402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 11 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.14729999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11N3O2/c16-11-9(13-12(17)14-11)7-15-6-5-8-3-1-2-4-10(8)15/h1-6,9,13-14H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,14,12,11,7,10,6,8,9,13,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s3;s1s5s6;s8;s3;s10s11;s2s4s5;s8;s10;s14;s15s16;s6;s7;s7;s4;s11;s12;s5;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.725003 0.000000 4.476939 5.354759 0.000000 3.572692 2.386397 3.080254 0.000000 2.381172 2.396919 4.666963 2.243756 0.000000 2.503763 3.607277 2.499696 1.467303 2.347806 0.000000 3.104479 4.684000 1.460031 2.538929 3.493628 1.558201 0.000000 5.153322 6.378584 1.406728 4.014776 5.633953 3.300212 2.548161 0.000000 1.253811 3.562856 3.859466 2.351069 1.395916 1.547330 2.561165 4.685333 0.000000 6.508224 7.023913 2.296919 4.791187 6.696142 4.431962 3.711956 1.440864 5.914119 0.000000 5.600100 5.435757 1.409612 3.459536 5.318992 3.441933 2.554243 2.285361 4.812262 2.287797 0.000000 6.716704 6.486211 2.290630 4.493721 6.510376 4.483068 3.698126 2.324657 5.957977 1.449588 1.392028 0.000000 3.580965 1.250787 4.358457 1.390648 1.438637 2.390938 3.548119 5.363387 2.368574 6.174515 4.687413 5.798160 0.000000 5.032473 7.073947 2.556841 4.699000 5.978186 3.682231 3.167453 1.413771 4.837762 2.501719 3.672575 3.679585 5.962237 0.000000 7.553930 8.230845 3.631908 5.997608 7.888198 5.584321 4.971975 2.464660 7.045078 1.420262 3.693362 2.641442 7.387925 2.886623 0.000000 6.323250 8.254759 3.771175 5.903408 7.276708 4.993555 4.559095 2.411403 6.159671 2.833101 4.644261 4.251591 7.193966 1.409720 2.469248 0.000000 7.461347 8.768578 4.185042 6.458683 8.126481 5.800707 5.296144 2.798871 7.134872 2.436032 4.652852 3.851847 7.820352 2.471881 1.408141 1.426790 0.000000 2.862763 4.276200 2.727836 2.139503 3.074062 1.107679 2.178277 3.034426 2.176527 4.204861 3.812433 4.575361 3.119163 3.089118 5.148938 4.272632 5.161635 0.000000 2.816985 5.534666 2.115745 3.453291 3.951542 2.171254 1.104675 2.774452 2.746445 4.110155 3.383948 4.373265 4.334717 2.950458 5.210919 4.340529 5.288122 2.507090 0.000000 3.373859 4.507903 2.099918 2.757448 3.456437 2.186941 1.103573 3.407956 2.804623 4.372441 2.696326 4.027070 3.495123 4.183685 5.720900 5.556626 6.197299 3.089320 1.786771 0.000000 4.536805 2.722078 3.027021 1.018707 3.220178 2.208534 2.972714 3.859067 3.342458 4.343897 3.067564 3.914082 2.114385 4.723371 5.520065 5.798303 6.136125 2.626339 3.985580 3.218999 0.000000 5.699160 5.012551 2.173036 3.401739 5.120540 3.653384 2.825346 3.310369 4.837554 3.359086 1.089559 2.252969 4.411358 4.652504 4.747004 5.702719 5.741451 4.280450 3.758619 2.541325 3.046794 0.000000 7.725665 7.036741 3.339683 5.259552 7.341183 5.441917 4.699475 3.381547 6.908916 2.276391 2.212969 1.088487 6.498409 4.690840 3.093326 5.097567 4.454540 5.570415 5.417576 4.899931 4.558267 2.730681 0.000000 2.753463 2.713506 5.645937 3.215104 1.020270 3.341282 4.410800 6.627491 2.149018 7.709642 6.280386 7.501579 2.157875 6.919430 8.902754 8.218145 9.112972 4.016613 4.768358 4.267408 4.151621 6.006941 8.314169 0.000000 4.212256 6.922777 2.905964 4.618685 5.497836 3.368479 2.984057 2.201826 4.235503 3.502193 4.229126 4.523818 5.734589 1.095744 3.982265 2.181218 3.465114 2.749493 2.473543 4.023767 4.872534 5.078739 5.582923 6.366122 0.000000 8.575234 8.886789 4.487009 6.760472 8.760567 6.504494 5.892537 3.465525 8.001951 2.190134 4.258547 2.984371 8.141769 3.982083 1.095502 3.463062 2.180032 6.112742 6.210035 6.553968 6.166899 5.227888 3.045897 9.780244 5.077678 0.000000 6.609816 8.945410 4.701069 6.631239 7.792377 5.612892 5.290266 3.409670 6.609609 3.928403 5.681257 5.345389 7.849346 2.168572 3.451701 1.095519 2.183805 4.792740 4.908536 6.320051 6.618551 6.719924 6.189854 8.680755 2.503937 4.355001 0.000000 8.434973 9.764186 5.279652 7.482933 9.145259 6.837948 6.380536 3.894115 8.147490 3.431912 5.695134 4.787437 8.836310 3.451910 2.171452 2.180547 1.095492 6.135681 6.330218 7.289793 7.132263 6.779164 5.252022 10.124444 4.353470 2.509533 2.496349 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H11N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.773157"
                                 y3="2.431756"
                                 z3="0.663793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.096876"
                                 y3="-1.758127"
                                 z3="-1.073531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.694582"
                                 y3="-0.390949"
                                 z3="0.887643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.958199"
                                 y3="-0.799781"
                                 z3="-0.623507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.773553"
                                 y3="0.439777"
                                 z3="-0.173587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.426651"
                                 y3="0.470202"
                                 z3="-0.115986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.547453"
                                 y3="0.325697"
                                 z3="1.162341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.835462"
                                 y3="0.158791"
                                 z3="0.275219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.713683"
                                 y3="1.276248"
                                 z3="0.180777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.780081"
                                 y3="-0.91116"
                                 z3="0.077758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.902742"
                                 y3="-1.774439"
                                 z3="1.059778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.163635"
                                 y3="-2.121891"
                                 z3="0.583157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.347147"
                                 y3="-0.836962"
                                 z3="-0.68132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.110814"
                                 y3="1.492472"
                                 z3="-0.104551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.035741"
                                 y3="-0.618542"
                                 z3="-0.517924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.365049"
                                 y3="1.751361"
                                 z3="-0.693773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.316038"
                                 y3="0.707723"
                                 z3="-0.899128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.837116"
                                 y3="1.003258"
                                 z3="-0.887512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.33075"
                                 y3="1.339132"
                                 z3="1.544828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.116157"
                                 y3="-0.217167"
                                 z3="1.936775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.383522"
                                 y3="-1.564137"
                                 z3="-0.974606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.138109"
                                 y3="-2.390108"
                                 z3="1.532457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.600325"
                                 y3="-3.118734"
                                 z3="0.603363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.761073"
                                 y3="0.682831"
                                 z3="-0.091859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.3932"
                                 y3="2.304657"
                                 z3="0.056819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.774291"
                                 y3="-1.41195"
                                 z3="-0.676577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.615274"
                                 y3="2.773688"
                                 z3="-0.997742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.280109"
                                 y3="0.949168"
                                 z3="-1.35997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 11 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.14729999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11N3O2/c16-11-9(13-12(17)14-11)7-15-6-5-8-3-1-2-4-10(8)15/h1-6,9,13-14H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,14,12,11,7,10,6,8,9,13,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s3;s1s5s6;s8;s3;s10s11;s2s4s5;s8;s10;s14;s15s16;s6;s7;s7;s4;s11;s12;s5;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9731603 0.2625242 0.2284040</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= 40293 LenC2= 6993 LenP2D= 23589.</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= 192 RedAO= T EigKep= 6.67D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 28 MxSgA2= 28.</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">-777.285110169356</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.978670091628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.306440077728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.495337124283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.516667032654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.618753187716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123416063433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.624587175300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005833987584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636304598172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011717422872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636958377424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000653779252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636977742302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019364878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636984438308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006696005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636910141252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000074297056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636908375484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001765768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636910716474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002340990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636910707985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636910735409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636910740114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636910740293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636910740349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.636910740349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-777.636910740</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.739981058369e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.065865890303e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.387526034453e+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=175379290.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      132202 IEndB=      132202 NGot=  2818572288 MDV=  2646787431</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2646787431 LenY=  2646750126</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=  18528 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 2818571812 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=175255503.</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= 18528 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 4.03D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 1.13D+02 2.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 5.81D-01 6.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 4.00D-04 1.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 1.31D-07 3.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 1.10D-11 2.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 1.76D-15 5.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 420 with 87 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 152.73 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">203.475 -10.853 164.216 22.138 -3.890 90.503</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">358.738 -31.956 358.858 59.860 -3.770 160.626</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">PT1258S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T23:10:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.77770 -18.76440 -14.06823 -14.06290 -14.05457 -10.05883 -10.04342 -9.98785 -9.97395 -9.94541 -9.94410 -9.91478 -9.91384 -9.90899 -9.90887 -9.90454 -9.90433 -1.00511 -0.97986 -0.92382 -0.91430 -0.84859 -0.78001 -0.75035 -0.70798 -0.68106 -0.66130 -0.63110 -0.61498 -0.58389 -0.56824 -0.54041 -0.52887 -0.50093 -0.48694 -0.47869 -0.45320 -0.44667 -0.44516 -0.43001 -0.40995 -0.39914 -0.39296 -0.38976 -0.38387 -0.37629 -0.37078 -0.36325 -0.36221 -0.35435 -0.32164 -0.30513 -0.30032 -0.26666 -0.25867 -0.25608 -0.24668 -0.23419 -0.21013 -0.19119</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.07703 -0.05438 -0.02123 -0.01109 0.00949 0.03475 0.05962 0.06954 0.07368 0.09074 0.09262 0.09846 0.10354 0.10676 0.11424 0.12201 0.13234 0.13372 0.13963 0.15099 0.16057 0.16838 0.18654 0.18926 0.19233 0.20546 0.21650 0.23063 0.23466 0.24162 0.24773 0.25795 0.27017 0.28187 0.28717 0.30068 0.30631 0.31231 0.31806 0.32651 0.33379 0.33610 0.34704 0.34996 0.35183 0.35462 0.36099 0.36749 0.37321 0.38286 0.38608 0.39613 0.40507 0.41711 0.42440 0.42657 0.43890 0.44774 0.45868 0.46227 0.47059 0.49563 0.50384 0.51872 0.53474 0.55251 0.56351 0.57447 0.59316 0.60645 0.61644 0.62686 0.64166 0.65744 0.68148 0.68604 0.70782 0.72438 0.74007 0.75774 0.76946 0.78098 0.78505 0.80060 0.81345 0.83999 0.86041 0.87952 0.89337 0.91559 0.92197 0.92992 0.94460 0.95479 0.96632 0.97626 1.00367 1.04249 1.07455 1.09928 1.12928 1.15329 1.15652 1.18100 1.20291 1.23967 1.27502 1.29023 1.34704 1.36752 1.44855 1.46338 1.52347 1.62249 1.67073 22.27716 22.33061 22.40785 22.47348 22.52127 22.54677 22.57712 22.59121 22.65117 22.67560 22.72171 22.77842 31.40739 31.47021 31.51660 41.51438 41.52420</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.211449 -0.224524 -0.171138 -0.393508 -0.398928 -0.157471 -0.441348 0.261621 0.169142 0.279156 -0.223559 -0.428145 0.190362 -0.339764 -0.400077 -0.232426 -0.241827 0.296712 0.263663 0.239978 0.352061 0.262458 0.259483 0.356125 0.241782 0.241802 0.225033 0.224786</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.211449 -0.224524 -0.171138 -0.041446 -0.042803 0.139241 0.062293 0.261621 0.169142 0.279156 0.038899 -0.168662 0.190362 -0.097982 -0.158275 -0.007393 -0.017042</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">-5.19969589e-01 -1.01082836e-01 1.85097607e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.03475443e+02 -1.08530862e+01 1.64215525e+02 2.21384428e+01 -3.89013978e+00 9.05034869e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.7641 -5.1708 -0.0006 0.0003 0.0004 6.6886 27.7976 33.7861 50.7531</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">27.7523 33.7674 50.7489 91.7677 146.9338 161.0913 189.2197 218.0055 256.2530 309.3622 381.5296 423.2246 427.6540 462.1047 488.2976 530.8550 549.7202 568.8563 584.5168 601.9067 608.4519 621.1900 664.4505 686.1167 719.3463 732.4501 747.1713 750.5067 753.7905 775.8468 850.5126 860.7951 864.6500 873.5112 935.8037 938.1720 956.1244 975.5170 1008.6493 1013.9010 1056.8047 1082.8545 1101.6357 1131.8689 1169.1738 1174.2046 1189.8474 1208.4971 1231.7956 1255.7180 1296.2339 1310.5317 1320.7120 1331.4094 1346.3831 1358.6665 1369.2507 1372.6219 1418.0196 1456.0929 1467.6011 1478.6499 1514.1073 1583.7016 1624.5060 1682.1936 1728.2075 3001.4439 3020.9200 3088.0757 3126.6209 3134.5384 3148.3573 3165.3056 3206.2362 3233.0079 3590.1881 3600.7991</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">7.1815 5.6490 5.3645 6.3223 5.3644 9.2275 5.7310 4.1582 3.4134 4.8609 8.4695 2.9001 3.8300 2.9038 1.1399 5.9666 3.9272 4.2921 3.4729 9.2568 3.5359 3.5621 1.5655 4.7625 6.5689 1.5119 3.3516 1.7112 4.6165 2.0479 1.4005 1.8595 2.2114 4.9696 1.4072 2.6396 3.3719 1.3071 2.3211 2.2543 2.2173 2.0194 2.2093 1.4614 1.1051 2.6681 1.6052 1.7336 1.9243 1.5551 2.1543 1.7639 2.3536 1.8749 1.6998 1.9025 2.7298 1.7520 3.8915 1.8105 2.7621 1.7239 4.4718 6.6692 7.3349 8.6025 9.4802 1.0835 1.0603 1.1051 1.0853 1.0890 1.0953 1.1002 1.0904 1.1065 1.0802 1.0806</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0033 0.0038 0.0081 0.0314 0.0682 0.1411 0.1209 0.1164 0.1321 0.2741 0.7264 0.3061 0.4127 0.3653 0.1601 0.9907 0.6992 0.8183 0.6991 1.9759 0.7713 0.8099 0.4072 1.3209 2.0027 0.4779 1.1024 0.5679 1.5455 0.7263 0.5969 0.8118 0.9741 2.2341 0.7261 1.3688 1.8162 0.7329 1.3913 1.3654 1.4591 1.3951 1.5797 1.1031 0.8900 2.1674 1.3389 1.4917 1.7203 1.4448 2.1327 1.7849 2.4188 1.9581 1.8154 2.0692 3.0154 1.9449 4.6104 2.2616 3.5051 2.2207 6.0402 9.8553 11.4047 14.3425 16.6824 5.7508 5.7011 6.2089 6.2510 6.3043 6.3966 6.4945 6.6044 6.8140 8.2037 8.2547</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.2683 0.8385 0.3166 0.3786 4.6523 3.4347 1.1998 5.9446 2.7692 2.7008 18.7078 4.5785 18.5664 8.0149 82.9570 0.2037 22.0875 4.9165 12.2574 11.7664 16.8452 43.4144 88.6148 10.3496 62.3635 7.6753 15.4663 105.7472 3.3593 47.9661 0.5507 6.9474 18.7881 1.8619 5.4124 14.1782 18.5052 0.1132 0.5000 12.3769 5.7506 13.8027 33.7784 0.4986 0.1907 45.7586 51.6061 12.9763 109.2766 27.4455 158.4575 21.5035 1.5269 137.9318 14.2694 3.6292 31.0987 10.7024 10.8808 38.5118 21.9030 29.3611 25.2169 0.3648 4.3002 532.5988 462.9819 6.0920 17.5330 7.0386 1.3182 5.3903 30.9137 26.2849 0.5235 2.4431 90.1917 44.9142</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.11 0.05 -0.19 0.22 -0.03 0.25 -0.01 -0.03 -0.12 0.14 -0.10 0.03 0.05 0.03 0.05 0.04 -0.09 -0.09 0.00 -0.04 -0.12 -0.04 0.01 -0.02 -0.02 0.01 -0.09 -0.06 0.02 -0.03 0.00 -0.04 -0.19 -0.03 -0.01 -0.14 0.15 -0.03 0.13 -0.06 0.03 0.08 -0.09 0.06 0.07 -0.10 0.07 0.18 -0.12 0.09 0.18 0.04 -0.18 -0.15 0.00 -0.03 -0.15 -0.03 -0.02 -0.08 0.20 -0.15 0.04 0.02 -0.07 -0.26 -0.03 -0.01 -0.17 0.03 0.09 0.09 -0.04 0.02 0.08 -0.11 0.08 0.07 -0.12 0.09 0.26 -0.15 0.12 0.26 -0.18 0.00 0.00 0.16 0.15 -0.09 -0.02 -0.10 0.03 0.08 -0.07 0.01 -0.02 0.11 -0.06 -0.02 -0.12 0.02 0.01 -0.16 0.03 0.02 -0.04 0.00 -0.09 0.00 -0.01 -0.07 0.03 0.06 -0.14 -0.07 0.11 -0.17 0.00 0.13 0.08 0.07 -0.05 0.14 -0.04 -0.07 -0.04 0.10 0.04 0.17 0.03 -0.10 0.08 0.10 -0.04 -0.07 -0.17 0.02 0.05 -0.17 0.09 0.01 -0.22 -0.01 0.14 -0.11 0.00 -0.19 -0.11 0.15 -0.25 0.04 0.19 -0.04 0.20 -0.09 0.21 -0.09 -0.11 -0.11 0.16 0.08 0.26 0.04 -0.16 0.10 0.16 -0.06 0.10 -0.06 0.20 0.05 0.02 -0.03 0.01 0.00 -0.17 0.06 0.07 -0.12 0.08 -0.04 0.11 0.07 0.06 -0.07 -0.01 0.02 -0.12 -0.02 -0.01 -0.11 0.08 -0.02 0.09 -0.08 0.00 0.08 -0.02 0.03 -0.01 -0.08 0.03 0.13 0.06 0.02 -0.01 -0.02 -0.04 -0.20 -0.13 -0.01 0.19 -0.07 -0.05 -0.09 -0.13 -0.03 0.10 0.15 0.13 -0.07 -0.03 0.01 -0.12 -0.03 0.02 -0.10 0.05 0.12 -0.21 0.00 0.04 -0.02 -0.11 0.04 0.26 0.08 -0.08 0.21 0.02 -0.05 -0.34 -0.18 0.00 0.34 -0.07 -0.07 -0.16 -0.17 -0.04 0.19 -0.05 0.09 -0.09 -0.13 -0.06 0.21 0.06 -0.11 -0.02 -0.11 0.18 -0.28 -0.08 -0.03 0.15 -0.08 0.12 -0.10 0.05 -0.09 -0.03 0.08 -0.07 0.00 -0.06 0.07 -0.03 0.03 -0.03 0.03 0.02 -0.10 -0.01 -0.01 -0.05 0.02 -0.11 0.02 0.04 0.15 -0.06 -0.01 0.03 0.04 0.05 0.16 0.01 0.01 0.10 0.05 0.04 -0.14 0.22 0.02 0.04 -0.16 0.14 0.16 -0.19 -0.17 -0.13 0.19 -0.27 0.01 -0.13 -0.03 -0.05 -0.03 0.03 -0.07 -0.10 0.28 0.20 -0.10 -0.02 -0.02 0.08 0.07 0.21 0.02 0.00 0.10 0.10 0.06 0.15 0.12 -0.09 -0.12 -0.01 -0.01 0.02 -0.09 -0.11 -0.04 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                  <atom elementType="N"
                        id="a4"
                        x3="-2.056679"
                        y3="-0.741804"
                        z3="0.653715"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.852748"
                        y3="0.521184"
                        z3="0.191719"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.505997"
                        y3="0.510095"
                        z3="0.122231"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.635995"
                        y3="0.328952"
                        z3="-1.15772"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.748227"
                        y3="0.135852"
                        z3="-0.279471"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.780493"
                        y3="1.333147"
                        z3="-0.181867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.675319"
                        y3="-0.946783"
                        z3="-0.068539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.778396"
                        y3="-1.793898"
                        z3="-1.026712"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.035564"
                        y3="-2.155013"
                        z3="-0.550408"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.445746"
                        y3="-0.754012"
                        z3="0.718883"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.048411"
                        y3="1.470775"
                        z3="0.076365"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.938868"
                        y3="-0.665922"
                        z3="0.516016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.309922"
                        y3="1.717833"
                        z3="0.655038"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.243876"
                        y3="0.661526"
                        z3="0.873387"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.903429"
                        y3="1.045786"
                        z3="0.88177"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.403874"
                        y3="1.331918"
                        z3="-1.558327"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.217919"
                        y3="-0.216953"
                        z3="-1.920102"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.493428"
                        y3="-1.50996"
                        z3="1.014891"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.000874"
                        y3="-2.404129"
                        z3="-1.485205"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.454946"
                        y3="-3.159449"
                        z3="-0.555881"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.836352"
                        y3="0.77985"
                        z3="0.110685"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.344043"
                        y3="2.292406"
                        z3="-0.095226"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.664478"
                        y3="-1.469189"
                        z3="0.684472"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.579242"
                        y3="2.740652"
                        z3="0.940468"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.21431"
                        y3="0.893997"
                        z3="1.325402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.14729999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H11N3O2/c16-11-9(13-12(17)14-11)7-15-6-5-8-3-1-2-4-10(8)15/h1-6,9,13-14H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,14,12,11,7,10,6,8,9,13,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s3;s1s5s6;s8;s3;s10s11;s2s4s5;s8;s10;s14;s15s16;s6;s7;s7;s4;s11;s12;s5;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
