<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000285050</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.06621"
                        y3="1.71289"
                        z3="0.98348"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.39553"
                        y3="-0.13435"
                        z3="-0.32728"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.03413"
                        y3="-1.20833"
                        z3="-1.05713"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.24101"
                        y3="-1.49299"
                        z3="-1.19037"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.84162"
                        y3="0.06291"
                        z3="-0.26735"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.66057"
                        y3="-0.84097"
                        z3="0.44348"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.92976"
                        y3="0.41571"
                        z3="0.18552"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.50691"
                        y3="0.77716"
                        z3="0.3580"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.28096"
                        y3="-0.7151"
                        z3="-0.58827"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.37966"
                        y3="1.17741"
                        z3="-0.92855"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.04302"
                        y3="-0.59478"
                        z3="0.46562"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.94382"
                        y3="1.18721"
                        z3="0.7837"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.09345"
                        y3="-2.0257"
                        z3="1.1491"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.75673"
                        y3="1.39965"
                        z3="-0.88433"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.63009"
                        y3="-1.07429"
                        z3="-0.76574"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.58556"
                        y3="0.51227"
                        z3="-0.18982"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.27526"
                        y3="0.82906"
                        z3="0.60647"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.61554"
                        y3="-0.29808"
                        z3="-0.16625"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.72655"
                        y3="1.86772"
                        z3="-1.4624"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.69974"
                        y3="-1.27705"
                        z3="1.00424"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.66581"
                        y3="2.06067"
                        z3="1.38112"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.84029"
                        y3="-2.55885"
                        z3="1.75155"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.27597"
                        y3="-1.74153"
                        z3="1.8276"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.68084"
                        y3="-2.75252"
                        z3="0.42965"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.18262"
                        y3="2.26451"
                        z3="-1.3903"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.87911"
                        y3="-1.95016"
                        z3="-1.3677"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.66074"
                        y3="0.6863"
                        z3="-0.15826"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.06589"
                        y3="1.42224"
                        z3="1.06671"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.6673"
                        y3="-0.56191"
                        z3="-0.29368"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C14H11N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.1692999999999</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/C14H11N3O/c1-10-6-2-5-9-13(10)17-14(18)11-7-3-4-8-12(11)15-16-17/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,18,14,11,12,15,10,6,7,9,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:29O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s2;s5;;s1s2s7;s4s7;s5;s6;s7;s6;s10;s9;s11s14;s12;s15s17;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17643.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=000285050.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000285050</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 2 3 4 5 5 6 6 7 7 7 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">8 3 5 8 4 9 6 10 11 13 8 9 12 15 14 19 16 20 17 21 22 23 24 16 25 18 26 27 18 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2087 1.3678 1.4607 1.4543 1.2471 1.4315 1.4117 1.4031 1.4044 1.491 1.4781 1.4145 1.4076 1.4074 1.3956 1.09 1.3962 1.0894 1.3901 1.0941 1.0977 1.0997 1.1028 1.3988 1.0887 1.3903 1.0916 1.0896 1.4083 1.0903 1.0918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">3 3 5 2 3 2 2 6 5 5 11 8 8 9 1 1 2 4 4 7 5 5 14 6 6 16 7 7 17 6 6 6 22 22 23 10 10 16 9 9 18 11 11 14 12 12 18 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">5 8 8 4 9 6 10 10 11 13 13 9 12 12 2 7 7 7 15 15 14 19 19 16 20 20 17 21 21 22 23 24 23 24 24 16 25 25 18 26 26 14 27 27 18 28 28 17 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">116.035 123.2762 120.6887 122.6994 122.2809 120.5636 117.8755 121.5597 117.8231 121.7616 120.4149 119.8888 120.6542 119.457 120.1856 126.9164 112.898 118.9563 120.3112 120.7326 119.3358 120.2693 120.3918 120.9376 119.4326 119.6297 119.6444 119.1129 121.2427 112.7602 111.6791 110.9323 107.0159 107.0076 107.1387 119.958 119.8515 120.1904 118.8553 119.5392 121.6055 120.3847 119.7659 119.8494 120.5032 120.0363 119.4605 120.8075 119.8386 119.3539</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">5 8 3 3 8 8 3 3 5 5 2 3 3 2 2 10 10 2 2 6 6 5 5 13 13 5 5 5 11 11 11 9 9 12 12 8 8 12 12 8 8 9 9 4 4 7 7 5 5 19 19 6 6 20 20 7 7 21 21 10 10 25 25 9 9 26 26 12 12 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">3 3 5 5 5 5 8 8 8 8 4 9 9 6 6 6 6 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 8 8 9 9 9 9 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">4 4 6 10 6 10 1 7 1 7 9 7 15 11 13 11 13 14 19 14 19 16 20 16 20 22 23 24 22 23 24 1 2 1 2 4 15 4 15 17 21 17 21 18 26 18 26 16 25 16 25 14 27 14 27 18 28 18 28 11 27 11 27 17 29 17 29 15 29 15 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">179.9577 -0.1526 -69.1779 111.2194 110.9293 -68.6733 -179.687 0.2319 0.1977 -179.8833 0.0372 -0.0275 -179.9927 -179.8755 0.3342 -0.2877 179.922 179.6187 0.2481 0.0202 -179.3504 0.2954 -179.8442 -179.9114 -0.051 -173.0974 -52.5479 66.8967 7.1177 127.6672 -112.8882 179.6971 -0.2152 -0.2509 179.8368 0.1265 -179.9084 -179.9249 0.0402 179.9275 -0.057 -0.0207 179.9948 179.9401 -0.1025 -0.0244 179.9329 0.2461 -179.6998 179.616 -0.3299 -0.038 179.8558 -179.8982 -0.0044 -0.0137 -179.9857 179.9704 -0.0016 -0.2393 179.8669 179.7064 -0.1873 -0.0105 179.9777 -179.9669 0.0213 0.0298 -179.9584 -179.9981 0.0137</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7665 LenP2D= 25617.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 202 RedAO= T EigKep= 6.71D-04 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 162</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00091 0.00782 0.01091 0.01306 0.01580 0.01631 0.01674 0.01824 0.01861 0.02044 0.02051 0.02059 0.02081 0.02094 0.02100 0.02108 0.02118 0.02121 0.02125 0.02131 0.02150 0.02174 0.02313 0.04343 0.07254 0.07296 0.12532 0.15737 0.15974 0.15999 0.16000 0.16000 0.16000 0.16001 0.16010 0.16032 0.16115 0.16284 0.21870 0.22019 0.22228 0.22717 0.22826 0.24490 0.24717 0.24973 0.25036 0.25275 0.26279 0.28752 0.29969 0.32938 0.33461 0.33721 0.34028 0.34255 0.34422 0.34618 0.34646 0.34786 0.34823 0.34895 0.34923 0.35042 0.35381 0.37581 0.38023 0.40374 0.41457 0.41532 0.42594 0.43742 0.44472 0.45783 0.45919 0.46062 0.46154 0.46927 0.50275 0.61360 0.97647</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.07760993D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00119631 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000036 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="152">2.38611 2.72619 2.74308 2.70951 2.46684 2.68560 2.68827 2.66915 2.67975 2.86616 2.79087 2.69685 2.67799 2.68410 2.66310 2.06719 2.66837 2.07157 2.65783 2.06820 2.08423 2.08926 2.08703 2.67087 2.06895 2.65462 2.06748 2.07025 2.69123 2.06929 2.06923 1.97513 2.19233 2.11559 2.08006 2.10724 2.09410 2.06486 2.12420 2.04419 2.13607 2.10288 2.08647 2.10694 2.08977 2.13250 2.18353 1.96714 2.13302 2.05034 2.09983 2.09381 2.08468 2.10466 2.12499 2.06957 2.08860 2.08974 2.06644 2.12700 1.93064 1.94740 1.93907 1.88598 1.89190 1.86637 2.08546 2.09348 2.10425 2.08417 2.06633 2.13269 2.09361 2.09217 2.09737 2.10184 2.09238 2.08897 2.10102 2.09227 2.08989 -3.14138 -0.01703 -1.04906 2.08455 2.10892 -1.04066 -3.13131 0.01460 -0.00825 3.13766 0.00931 -0.00152 3.13926 3.11812 -0.03431 -0.01520 3.11555 -3.12305 0.02780 0.01041 -3.12192 0.00739 3.14086 -3.12358 0.00990 -2.92003 -0.81991 1.26110 0.21037 2.31049 -1.89169 3.14010 -0.00595 -0.00298 3.13415 -0.00010 -3.14086 -3.14022 0.00220 -3.14111 0.00044 -0.00100 3.14054 3.14074 -0.00121 -0.00164 3.13959 0.00269 -3.13997 3.13491 -0.00775 0.00518 3.13839 -3.12821 0.00500 -0.00074 3.14136 3.14090 -0.00019 -0.01032 3.13969 3.13235 -0.00083 -0.00010 -3.14153 -3.14133 0.00043 0.00130 -3.14045 -3.14079 0.00064</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">0.00002 -0.00018 0.00002 -0.00002 -0.00001 -0.00006 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">-0.00004 -0.00078 0.00012 -0.00007 0.00014 -0.00025 -0.00005 0.00003 0.00002 -0.00009 -0.00007 0.00004 -0.00002 0.00010 -0.00006 -0.00004 -0.00006 -0.00003 -0.00010 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00013 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00005 -0.00008 0.00012 0.00016 -0.00002 0.00007 -0.00011 0.00004 -0.00004 0.00022 -0.00018 -0.00010 0.00004 0.00007 -0.00003 -0.00009 0.00011 -0.00008 0.00018 -0.00010 -0.00004 0.00008 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00003 0.00004 0.00004 0.00006 -0.00007 -0.00007 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00008 0.00007 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00004 0.00004 0.00005 -0.00009 0.00012 -0.00039 0.00056 0.00066 0.00105 0.00115 0.00056 0.00052 0.00000 -0.00004 -0.00006 0.00032 0.00016 -0.00015 -0.00031 -0.00025 -0.00040 0.00015 0.00021 0.00024 0.00030 0.00006 0.00006 0.00021 0.00021 0.00084 0.00081 0.00086 0.00068 0.00065 0.00070 -0.00027 -0.00023 -0.00024 -0.00020 -0.00016 0.00001 -0.00019 -0.00002 0.00003 0.00000 0.00006 0.00003 0.00015 0.00011 0.00000 -0.00004 -0.00004 -0.00005 -0.00010 -0.00011 0.00014 0.00003 0.00014 0.00003 -0.00006 0.00000 -0.00004 0.00002 -0.00015 -0.00004 -0.00013 -0.00003 0.00000 0.00001 0.00004 0.00005 0.00004 0.00003 -0.00002 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">0.00005 -0.00012 0.00002 0.00007 0.00002 0.00001 -0.00001 0.00004 0.00005 0.00004 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00010 -0.00010 -0.00006 0.00007 -0.00001 -0.00002 0.00007 -0.00005 0.00002 -0.00004 0.00002 0.00006 -0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00002 -0.00006 0.00004 0.00004 0.00000 0.00003 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00022 -0.00019 0.00103 0.00081 0.00100 0.00079 0.00014 0.00010 0.00017 0.00013 0.00023 -0.00022 0.00000 -0.00006 -0.00017 0.00016 0.00005 0.00008 0.00014 -0.00014 -0.00008 -0.00002 -0.00008 0.00009 0.00004 0.00041 0.00040 0.00039 0.00029 0.00028 0.00027 -0.00012 -0.00007 -0.00015 -0.00011 0.00013 -0.00009 0.00017 -0.00005 0.00003 0.00006 -0.00001 0.00002 -0.00018 -0.00014 0.00003 0.00007 -0.00003 0.00007 -0.00009 0.00001 -0.00014 0.00003 -0.00009 0.00008 0.00009 -0.00001 0.00007 -0.00004 0.00017 0.00000 0.00007 -0.00010 0.00005 0.00000 0.00001 -0.00004 -0.00011 -0.00006 -0.00001 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">0.00002 -0.00090 0.00014 0.00000 0.00016 -0.00024 -0.00007 0.00008 0.00006 -0.00005 -0.00008 0.00006 0.00000 0.00008 -0.00005 -0.00006 -0.00006 -0.00002 -0.00009 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00011 0.00001 -0.00001 0.00006 -0.00001 0.00000 -0.00003 -0.00009 0.00012 0.00027 -0.00012 0.00001 -0.00004 0.00003 -0.00006 0.00029 -0.00023 -0.00009 0.00000 0.00009 0.00004 -0.00012 0.00008 -0.00005 0.00015 -0.00010 -0.00002 0.00008 -0.00006 0.00007 -0.00005 -0.00002 -0.00005 0.00000 0.00004 -0.00003 0.00007 0.00009 -0.00006 -0.00003 -0.00005 0.00003 -0.00003 0.00000 0.00000 -0.00008 0.00008 -0.00004 0.00003 0.00002 0.00000 0.00005 -0.00005 0.00005 0.00005 -0.00010 -0.00009 -0.00058 0.00159 0.00147 0.00205 0.00193 0.00070 0.00061 0.00018 0.00009 0.00017 0.00011 0.00016 -0.00021 -0.00048 -0.00008 -0.00035 0.00023 0.00035 0.00010 0.00022 0.00003 -0.00002 0.00029 0.00024 0.00125 0.00120 0.00125 0.00097 0.00093 0.00097 -0.00039 -0.00030 -0.00040 -0.00031 -0.00003 -0.00009 -0.00002 -0.00008 0.00006 0.00006 0.00005 0.00005 -0.00002 -0.00003 0.00003 0.00003 -0.00007 0.00002 -0.00019 -0.00010 0.00000 0.00006 0.00005 0.00011 0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00004 -0.00006 -0.00013 0.00005 0.00000 0.00005 0.00001 -0.00008 -0.00004 -0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">2.38612 2.72528 2.74321 2.70952 2.46700 2.68535 2.68820 2.66923 2.67982 2.86611 2.79079 2.69691 2.67799 2.68418 2.66305 2.06713 2.66831 2.07156 2.65775 2.06820 2.08422 2.08925 2.08700 2.67086 2.06894 2.65451 2.06749 2.07024 2.69130 2.06928 2.06922 1.97510 2.19224 2.11571 2.08033 2.10712 2.09411 2.06482 2.12422 2.04412 2.13636 2.10265 2.08638 2.10694 2.08986 2.13254 2.18342 1.96722 2.13296 2.05049 2.09973 2.09379 2.08476 2.10460 2.12505 2.06952 2.08858 2.08970 2.06645 2.12704 1.93062 1.94747 1.93917 1.88591 1.89186 1.86632 2.08549 2.09344 2.10425 2.08417 2.06625 2.13276 2.09357 2.09219 2.09739 2.10184 2.09243 2.08892 2.10108 2.09232 2.08978 -3.14148 -0.01760 -1.04746 2.08602 2.11098 -1.03873 -3.13061 0.01522 -0.00807 3.13776 0.00948 -0.00141 3.13943 3.11791 -0.03479 -0.01528 3.11520 -3.12282 0.02815 0.01051 -3.12170 0.00742 3.14085 -3.12328 0.01014 -2.91878 -0.81870 1.26235 0.21134 2.31141 -1.89072 3.13971 -0.00626 -0.00337 3.13384 -0.00013 -3.14095 -3.14024 0.00213 -3.14105 0.00050 -0.00096 3.14059 3.14072 -0.00124 -0.00161 3.13962 0.00262 -3.13996 3.13472 -0.00785 0.00518 3.13844 -3.12816 0.00511 -0.00070 3.14134 3.14093 -0.00021 -0.01029 3.13965 3.13229 -0.00095 -0.00006 -3.14153 -3.14127 0.00044 0.00123 -3.14049 -3.14082 0.00065</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">0.000183 0.000019 0.004216 0.001196</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.157745e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 2 3 4 5 5 6 6 7 7 7 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">8 3 5 8 4 9 6 10 11 13 8 9 12 15 14 19 16 20 17 21 22 23 24 16 25 18 26 27 18 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2627 1.4426 1.4516 1.4338 1.3054 1.4212 1.4226 1.4125 1.4181 1.5167 1.4769 1.4271 1.4171 1.4204 1.4093 1.0939 1.412 1.0962 1.4065 1.0944 1.1029 1.1056 1.1044 1.4134 1.0948 1.4048 1.0941 1.0955 1.4241 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =   -0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">3 3 5 2 3 2 2 6 5 5 11 8 8 9 1 1 2 4 4 7 5 5 14 6 6 16 7 7 17 6 6 6 22 22 23 10 10 16 9 9 18 11 11 14 12 12 18 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">5 8 8 4 9 6 10 10 11 13 13 9 12 12 2 7 7 7 15 15 14 19 19 16 20 20 17 21 21 22 23 24 23 24 24 16 25 25 18 26 26 14 27 27 18 28 28 17 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">113.1669 125.6114 121.2143 119.1786 120.7359 119.9831 118.3078 121.7075 117.1232 122.3878 120.486 119.5461 120.719 119.7348 122.1833 125.1072 112.709 122.2129 117.4758 120.3112 119.9667 119.4433 120.5879 121.7529 118.5774 119.6681 119.7334 118.3984 121.8682 110.6175 111.5778 111.1008 108.0585 108.3977 106.935 119.488 119.9475 120.5645 119.4142 118.3918 122.194 119.9553 119.8723 120.1707 120.4264 119.8844 119.6891 120.3798 119.8785 119.7417</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">5 8 3 3 8 8 3 3 5 5 2 3 3 2 2 10 10 2 2 6 6 5 5 13 13 5 5 5 11 11 11 9 9 12 12 8 8 12 12 8 8 9 9 4 4 7 7 5 5 19 19 6 6 20 20 7 7 21 21 10 10 25 25 9 9 26 26 12 12 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">3 3 5 5 5 5 8 8 8 8 4 9 9 6 6 6 6 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 8 8 9 9 9 9 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">4 4 6 10 6 10 1 7 1 7 9 7 15 11 13 11 13 14 19 14 19 16 20 16 20 22 23 24 22 23 24 1 2 1 2 4 15 4 15 17 21 17 21 18 26 18 26 16 25 16 25 14 27 14 27 18 28 18 28 11 27 11 27 17 29 17 29 15 29 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-179.9879 -0.9756 -60.1065 119.4358 120.8323 -59.6253 -179.4107 0.8366 -0.4724 179.7749 0.5332 -0.0873 179.8665 178.6554 -1.9659 -0.871 178.5077 -178.9375 1.593 0.5965 -178.873 0.4234 179.9582 -178.9678 0.567 -167.3053 -46.9773 72.2556 12.0531 132.3811 -108.3861 179.9147 -0.3412 -0.1706 179.5736 -0.0055 -179.9581 -179.9211 0.1263 -179.9721 0.0253 -0.0575 179.9399 179.9512 -0.0692 -0.0941 179.8855 0.1539 -179.9072 179.6173 -0.4438 0.2969 179.8163 -179.233 0.2863 -0.0421 179.9865 179.9606 -0.0108 -0.591 179.8911 179.4705 -0.0475 -0.0059 -179.9965 -179.9847 0.0247 0.0747 -179.9347 -179.9539</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.066205"
                                 y3="1.712886"
                                 z3="0.983475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.395532"
                                 y3="-0.134345"
                                 z3="-0.327275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.03413"
                                 y3="-1.20833"
                                 z3="-1.057129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.241007"
                                 y3="-1.492985"
                                 z3="-1.190365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.841618"
                                 y3="0.06291"
                                 z3="-0.267352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.66057"
                                 y3="-0.840974"
                                 z3="0.443478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.92976"
                                 y3="0.415708"
                                 z3="0.18552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.506914"
                                 y3="0.777157"
                                 z3="0.357999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.28096"
                                 y3="-0.715099"
                                 z3="-0.588265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.379663"
                                 y3="1.177407"
                                 z3="-0.928554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.043019"
                                 y3="-0.594775"
                                 z3="0.465619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.943823"
                                 y3="1.187212"
                                 z3="0.783699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.093452"
                                 y3="-2.025696"
                                 z3="1.149096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.75673"
                                 y3="1.399649"
                                 z3="-0.884332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.630094"
                                 y3="-1.074294"
                                 z3="-0.765736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.585565"
                                 y3="0.512271"
                                 z3="-0.189821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.275258"
                                 y3="0.829059"
                                 z3="0.60647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.615543"
                                 y3="-0.298081"
                                 z3="-0.166249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.726546"
                                 y3="1.867715"
                                 z3="-1.462397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.699743"
                                 y3="-1.277051"
                                 z3="1.004237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.665807"
                                 y3="2.060673"
                                 z3="1.381116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.84029"
                                 y3="-2.558847"
                                 z3="1.75155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.275968"
                                 y3="-1.741529"
                                 z3="1.827598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.680842"
                                 y3="-2.752519"
                                 z3="0.429653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.182615"
                                 y3="2.264506"
                                 z3="-1.390301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.879106"
                                 y3="-1.950157"
                                 z3="-1.367699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.660742"
                                 y3="0.686297"
                                 z3="-0.158264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.065891"
                                 y3="1.42224"
                                 z3="1.06671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.667298"
                                 y3="-0.561905"
                                 z3="-0.293681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C14H11N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.1692999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O/c1-10-6-2-5-9-13(10)17-14(18)11-7-3-4-8-12(11)15-16-17/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,18,14,11,12,15,10,6,7,9,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:29O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s2;s5;;s1s2s7;s4s7;s5;s6;s7;s6;s10;s9;s11s14;s12;s15s17;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1665145 0.2486251 0.2288866</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="202">1.13243 0.85922 0.97288 0.83692 1.28681 1.07362 1.05315 0.38659 0.26214 0.31380 1.15934 0.83073 0.83318 0.79418 0.97828 0.99676 1.06156 0.21072 0.20651 0.32760 1.16011 0.82978 0.92710 0.78496 1.03825 0.90961 0.87717 0.11864 0.16336 0.21175 1.15986 0.83001 0.90461 0.77240 0.87768 1.06050 0.96084 -0.01819 0.28017 0.26964 1.17433 0.81391 0.75969 0.33729 0.77653 0.92938 0.88087 -0.13363 -0.04787 0.08917 1.17438 0.81389 0.76276 0.36481 0.92487 0.86643 0.80186 -0.11306 -0.01204 0.07548 1.17428 0.81379 0.75203 0.47056 0.90989 0.88518 0.84232 -0.00681 -0.06160 0.09389 1.17444 0.81388 0.78930 0.19092 0.91395 0.82557 0.78846 0.10701 0.10614 0.13658 1.17436 0.81379 0.76611 0.40524 0.91237 0.85764 0.82147 -0.04486 0.09209 0.15872 1.17437 0.81400 0.75724 0.52470 0.93712 0.87977 0.80991 0.07053 0.15152 0.21886 1.17436 0.81403 0.75377 0.53493 0.91930 0.88646 0.82373 0.09484 0.17467 0.23335 1.17437 0.81400 0.75585 0.54740 0.92412 0.88735 0.81088 0.02202 0.18493 0.19722 1.17414 0.81430 0.72237 0.73119 0.93618 0.89848 0.92138 0.24243 0.18399 0.20888 1.17437 0.81413 0.75452 0.52294 0.91725 0.89076 0.81933 -0.00245 0.16133 0.18931 1.17437 0.81404 0.75695 0.52958 0.91408 0.89205 0.81972 0.04461 0.17350 0.19280 1.17440 0.81412 0.75756 0.51856 0.94450 0.87065 0.80333 0.14162 0.05053 0.15051 1.17439 0.81411 0.75724 0.52898 0.94057 0.87002 0.80874 0.06720 0.09845 0.17304 1.17441 0.81412 0.75951 0.51593 0.95194 0.86190 0.79995 0.13563 0.04430 0.13730 0.51578 0.23381 0.51886 0.23974 0.51030 0.21443 0.51345 0.25784 0.51019 0.25516 0.50600 0.22808 0.51829 0.24652 0.51093 0.22220 0.51861 0.24858 0.51672 0.24048 0.51619 0.24177</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7489 0.2117 0.7367</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9095</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.1497 -105.5972 -107.2796</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7673 -0.7407 -8.5876</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.5258 -9.9217 -11.6041 -1.7673 -0.7407 -8.5876</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-52.3236 13.8455 22.7270 0.3273 8.9030 14.0912 -5.2703 9.5572 7.0352 -27.3675</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4306.3275 -906.8659 -486.6621 19.6074 17.5755 -30.5842 -57.1822 7.6247 -41.1559 -945.8679 -972.7443 -227.5108 -6.6628 -16.2481 -14.0806</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.099194"
                                 y3="1.88301"
                                 z3="0.909169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.390194"
                                 y3="-0.109803"
                                 z3="-0.260422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.0040"
                                 y3="-1.314557"
                                 z3="-0.953688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.263397"
                                 y3="-1.607584"
                                 z3="-1.0628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.827554"
                                 y3="0.088033"
                                 z3="-0.21658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.659708"
                                 y3="-0.880608"
                                 z3="0.410287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.926415"
                                 y3="0.457476"
                                 z3="0.167876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.508983"
                                 y3="0.841358"
                                 z3="0.324893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.256769"
                                 y3="-0.749628"
                                 z3="-0.517996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.362348"
                                 y3="1.249835"
                                 z3="-0.815949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.057254"
                                 y3="-0.640903"
                                 z3="0.392598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.959727"
                                 y3="1.273401"
                                 z3="0.692087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.099545"
                                 y3="-2.116826"
                                 z3="1.08733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.754936"
                                 y3="1.465905"
                                 z3="-0.813402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.614615"
                                 y3="-1.133987"
                                 z3="-0.679102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.605938"
                                 y3="0.511626"
                                 z3="-0.211122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.302644"
                                 y3="0.887633"
                                 z3="0.531152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.629854"
                                 y3="-0.316346"
                                 z3="-0.155535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.686648"
                                 y3="1.979588"
                                 z3="-1.271497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.72072"
                                 y3="-1.37176"
                                 z3="0.869442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.681598"
                                 y3="2.193766"
                                 z3="1.214938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.874808"
                                 y3="-2.610875"
                                 z3="1.696698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.249977"
                                 y3="-1.867991"
                                 z3="1.749626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.725768"
                                 y3="-2.842624"
                                 z3="0.343536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.169015"
                                 y3="2.367308"
                                 z3="-1.276743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.832188"
                                 y3="-2.064533"
                                 z3="-1.211756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.690306"
                                 y3="0.667456"
                                 z3="-0.204335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.103047"
                                 y3="1.516125"
                                 z3="0.935413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.679187"
                                 y3="-0.605393"
                                 z3="-0.275318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C14H11N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.1692999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O/c1-10-6-2-5-9-13(10)17-14(18)11-7-3-4-8-12(11)15-16-17/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,18,14,11,12,15,10,6,7,9,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:29O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s2;s5;;s1s2s7;s4s7;s5;s6;s7;s6;s10;s9;s11s14;s12;s15s17;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.361937 0.000000 3.702069 1.442635 0.000000 4.174719 2.370975 1.305398 0.000000 2.863845 1.451574 2.415769 3.625629 0.000000 3.936750 2.488913 3.016873 4.253144 1.422570 0.000000 2.433187 2.423204 2.850352 2.493718 3.791646 4.783487 0.000000 1.262673 1.433813 2.558494 2.914129 2.513980 3.607362 1.476866 0.000000 3.690896 2.735349 2.370664 1.421158 4.180219 5.005059 1.427114 2.509274 0.000000 3.071829 2.458988 3.486673 4.622965 1.412456 2.476058 4.470932 3.116555 5.042110 0.000000 4.890096 3.762424 4.323790 5.600177 2.423635 1.418064 6.087793 4.801270 6.380273 2.812149 0.000000 2.932814 3.747331 4.264947 3.775876 5.014861 6.024716 1.417132 2.515480 2.459897 5.531655 7.279579 0.000000 4.567809 2.960821 3.033265 4.023899 2.575959 1.516709 4.866290 4.017036 4.839811 3.876331 2.548259 6.102957 0.000000 4.242115 3.756346 4.671207 5.890008 2.443262 2.864098 5.852997 4.457216 6.413770 1.409252 2.446318 6.884057 4.380532 0.000000 4.897250 4.154845 3.633508 2.428940 5.596827 6.373233 2.469847 3.815095 1.420363 6.436259 7.762039 2.846850 6.061178 7.815866 0.000000 5.027326 4.261585 5.006414 6.298055 2.810494 2.472301 6.543562 5.153489 6.984388 2.438127 1.412040 7.657373 3.857038 1.413363 8.396698 0.000000 4.336204 4.862530 5.059800 4.243091 6.227182 7.184402 2.442022 3.799546 2.822577 6.809405 8.499619 1.406465 7.093951 8.189433 2.454597 8.947356 0.000000 5.147586 5.025390 4.806878 3.717992 6.470346 7.333230 2.830544 4.307281 2.439394 7.195830 8.710432 2.456641 7.076104 8.597320 1.404766 9.272997 1.424139 0.000000 2.820260 2.658689 3.712641 4.649100 2.170412 3.457740 4.176464 2.943608 4.854579 1.093908 3.905888 5.093443 4.745014 2.179801 6.176462 3.435340 6.349294 6.812847 0.000000 5.816070 4.650009 5.057126 6.292759 3.417725 2.167907 6.929841 5.704753 7.141245 3.908352 1.096229 8.125120 2.733707 3.437592 8.481293 2.174381 9.308082 9.465606 5.002074 0.000000 2.618945 4.113274 4.921759 4.652919 5.178398 6.215206 2.163642 2.709510 3.441963 5.518777 7.356882 1.094442 6.438697 6.787703 3.941047 7.613896 2.191196 3.460429 5.030885 8.223542 0.000000 5.446089 4.032244 4.116616 5.074068 3.470083 2.166782 5.899476 5.024918 5.890857 4.634770 2.641901 7.080864 1.102927 4.867788 7.066699 4.048036 8.069317 8.063224 5.594127 2.372161 7.361407 0.000000 4.073897 2.805485 3.027648 3.780820 2.832948 2.180848 4.242546 3.530492 4.323206 4.188124 3.350832 5.358016 1.105586 4.894772 5.486505 4.557366 6.317416 6.372570 4.911389 3.614834 5.678120 1.787387 0.000000 5.097258 3.101102 2.642397 3.526785 2.985438 2.173984 4.925439 4.308849 4.580772 4.300914 3.207149 6.246359 1.104410 4.900964 5.699555 4.455784 7.091669 6.857484 5.085626 3.377833 6.749033 1.790265 1.775775 0.000000 4.819789 4.631250 5.568469 6.734734 3.435328 3.958918 6.548943 5.174691 7.182040 2.173735 3.442169 7.476087 5.475309 1.094840 8.555767 2.184034 8.787886 9.267104 2.512469 4.346391 7.291741 5.941265 5.968036 5.978139 0.000000 5.832380 4.749159 3.917321 2.613366 6.136498 6.795397 3.449041 4.674311 2.166154 7.036617 8.175816 3.940508 6.361917 8.377776 1.094063 8.879180 3.460396 2.192722 6.842225 8.829697 5.034463 7.330853 5.885305 5.823679 9.146841 0.000000 6.019615 5.357095 6.068277 7.366597 3.905986 3.458148 7.628700 6.224267 8.078522 3.433444 2.176004 8.717442 4.723790 2.180399 9.489581 1.095529 10.022398 10.367061 4.346240 2.500299 8.627440 4.721060 5.473845 5.323381 2.520690 9.957739 0.000000 5.017353 5.852294 6.137050 5.337914 7.169363 8.141280 3.435235 4.683318 3.917567 7.672698 9.426480 2.170701 8.068379 9.029104 3.441683 9.827916 1.095022 2.184498 7.154384 10.239659 2.529970 9.014314 7.244039 8.122913 9.570228 4.364233 10.886492 0.000000 6.223462 6.089599 5.767297 4.596056 7.538930 8.371557 3.925482 5.402255 3.434042 8.270456 9.759388 3.444010 8.040517 9.673804 2.169081 10.345803 2.185038 1.094987 7.869564 10.490751 4.363679 9.004535 7.328565 7.760255 10.335710 2.533261 11.440741 2.509710 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1245116 0.2505990 0.2243197</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= 196 197 197 197 197 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7661 LenP2D= 25562.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 202 RedAO= T EigKep= 7.24D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-778.157166509940</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.496589168175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.660577341765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.011746464257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.515157296083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.276597813296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264851349039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.458352367254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181754553957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.498925507804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040573140550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.503895238249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004969730445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.504909949040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001014710792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.504999271579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089322539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.505005347689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006076110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.505096101373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090753683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.505095987954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000113419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.505096340941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000352987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.505096380408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.505096405219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.505096408864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.505096409020</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">-778.505096409035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.505096409056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-778.505096409</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.755586250438e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.233622231016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.468978837755e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=214522812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143444 IEndB=      143444 NGot=   939524096 MDV=   729183897</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183897 LenY=   729142652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.88063847e-01 8.32866599e-02 2.89855457e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021649893 0.060272332 0.041049797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001313437 0.024231008 0.018761842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067158897 -0.017059574 -0.014422326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.076015044 -0.023326385 -0.011965322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010937693 0.001400847 -0.002544237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002284787 -0.001040511 0.000133422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002754776 0.003646466 0.002213522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013314526 -0.051467562 -0.035585571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017924401 -0.000353926 -0.001341468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006598808 0.001481724 -0.000992978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002942687 -0.003000040 0.001922494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007170699 0.010065236 0.006746310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006843055 -0.011585075 0.004005564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004409244 0.008698286 -0.005103594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002696016 -0.009701914 -0.007041429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011164685 0.002507655 -0.000427372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008936931 0.005334257 0.004262202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012269605 -0.002264651 -0.000897934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002610009 0.001113624 -0.001159693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001592974 -0.003187524 0.002428813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000901927 0.000252468 0.000116469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004277869 0.000457979 0.001212519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004050223 0.000669665 0.001888076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002235155 -0.000834478 -0.001090060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001661481 0.003389321 -0.002099025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001244714 -0.001567436 -0.001166219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004103487 0.000819174 0.000126490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002109842 0.001917490 0.001453701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002134632 -0.000868457 -0.000483993</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076015044</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016630321</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">-778.519245942772</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519277826071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031883299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519385058800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107232729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519373276452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011782348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519385784800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012508348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519386250011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000465211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519386349443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519386359284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519386360548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519386360658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519386360633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-778.519386361</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.747268064935e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.213459729377e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.459460898006e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=214522812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143444 IEndB=      143444 NGot=   939524096 MDV=   729183897</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183897 LenY=   729142652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="202">-18.755030 -14.097558 -14.088253 -14.056946 -10.025410 -9.971463 -9.953142 -9.950054 -9.939635 -9.938467 -9.937064 -9.935922 -9.927091 -9.913978 -9.912025 -9.910332 -9.909180 -9.892602 -1.003953 -0.960155 -0.868739 -0.813357 -0.781591 -0.735916 -0.721175 -0.705863 -0.684334 -0.640774 -0.630990 -0.614514 -0.572556 -0.560321 -0.544114 -0.529721 -0.501707 -0.472843 -0.449394 -0.442360 -0.437219 -0.423151 -0.409563 -0.408969 -0.390308 -0.381013 -0.374817 -0.371221 -0.359346 -0.354479 -0.352502 -0.345744 -0.342070 -0.321073 -0.317690 -0.311961 -0.302361 -0.279532 -0.256395 -0.247977 -0.237475 -0.224991 -0.218419 -0.211966 -0.115561 -0.095826 -0.046026 -0.042271 -0.038849 -0.001745 0.056284 0.082546 0.083601 0.098180 0.101653 0.105707 0.115471 0.122899 0.130579 0.137524 0.139131 0.141074 0.149300 0.151733 0.160410 0.169923 0.173422 0.187840 0.193839 0.208390 0.218180 0.225309 0.232705 0.236620 0.246337 0.253969 0.257596 0.258612 0.274439 0.276621 0.280778 0.289083 0.294453 0.301511 0.316702 0.328259 0.336388 0.344009 0.347800 0.351811 0.354738 0.360392 0.362687 0.369789 0.373124 0.375451 0.381633 0.382900 0.390090 0.394626 0.400201 0.407256 0.414145 0.420430 0.429725 0.444729 0.455240 0.457605 0.463704 0.484626 0.495422 0.503585 0.517588 0.519573 0.530214 0.547758 0.572820 0.581074 0.591669 0.599524 0.606452 0.617781 0.623768 0.633963 0.652116 0.657710 0.685000 0.694516 0.698454 0.720499 0.743808 0.763087 0.800172 0.814660 0.835649 0.868696 0.888198 0.907511 0.915551 0.927596 0.935882 0.953366 0.961240 0.969460 0.986448 0.998706 1.007271 1.052231 1.082558 1.104836 1.110471 1.134304 1.145200 1.165492 1.173492 1.198185 1.209865 1.263439 1.280948 1.302338 1.329096 1.446310 1.459548 1.474196 1.501760 1.705404 22.248021 22.330991 22.478408 22.535337 22.547003 22.574563 22.576690 22.629329 22.651174 22.654284 22.659335 22.683647 22.748474 22.779903 31.373317 31.498933 31.545926 41.555183</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="202">29.117061 22.047410 22.044466 22.044781 15.955726 15.952865 15.955081 15.951864 15.955896 15.955692 15.954402 15.954430 15.955513 15.954236 15.955857 15.955792 15.954936 15.955735 2.039575 2.534933 2.111597 1.626831 1.575405 1.761542 1.664868 1.534441 1.703836 1.840015 1.603623 1.623573 1.657746 1.582880 1.422135 1.440705 1.533242 1.454553 1.357260 1.271205 1.268052 1.465716 1.290302 1.259441 1.315864 1.890333 1.359823 1.272300 1.488833 1.492211 1.190675 1.236769 1.500787 1.088284 1.412290 1.391919 1.819388 1.434759 1.307036 1.759130 1.973767 1.284113 1.641766 2.258135 1.919929 1.711120 1.534387 1.756315 1.453574 1.958543 2.770352 1.553323 1.469505 1.871798 1.808749 1.287216 1.214263 1.383432 1.219972 1.251633 1.286270 1.229461 1.596982 1.468549 1.386566 1.213340 1.633045 1.692084 1.566803 1.540784 1.242884 1.246625 1.461354 1.584905 1.555919 1.310593 1.703378 1.370379 1.483215 1.732550 1.517501 1.669639 1.386272 1.445537 1.423850 1.575790 1.832754 1.638425 1.693612 1.901391 2.106203 1.644705 1.948081 1.937988 1.763823 1.829081 1.841773 1.946374 1.820490 1.752246 1.811911 2.198337 1.942339 2.093613 1.869130 2.158566 2.107964 2.256376 2.275019 1.961811 1.904287 1.833863 1.937118 2.476119 1.894797 2.002144 2.054402 2.078647 2.511735 2.942765 2.243121 2.854985 2.407725 2.298330 2.239754 2.096171 2.428277 2.448743 2.359410 2.395162 2.308017 2.206788 2.377672 2.534637 2.382126 2.832019 2.867509 2.924913 2.849007 2.883462 2.777357 2.884706 2.963406 2.844396 2.886324 2.907654 2.934354 2.809116 2.702427 2.638983 2.637208 2.720610 2.807471 2.822479 2.796161 2.874798 2.646069 2.768387 2.738032 2.777574 3.569156 3.011191 3.256368 4.002599 3.982919 5.198950 57.411566 57.409510 57.409085 57.409880 57.402240 57.405128 57.405217 57.398450 57.398918 57.395213 57.394795 57.393309 57.382442 57.383385 80.089446 80.069876 80.048593 105.843390</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.747268064935D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2709.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T15:03:54.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.177559 -0.398840 -0.020736 -0.097515 0.420322 0.340617 0.126481 0.153737 0.043078 -0.338010 -0.409452 -0.318137 -0.833351 -0.241488 -0.311690 -0.225781 -0.232740 -0.195008 0.250415 0.241407 0.275263 0.228708 0.234649 0.265920 0.235195 0.266867 0.232807 0.242806 0.242034</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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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">1.13253 0.85914 0.97599 0.86110 1.29083 1.04422 1.03708 0.41093 0.26953 0.34094 1.15940 0.83070 0.83530 0.80370 0.97968 0.97026 1.06151 0.19765 0.19086 0.35741 1.16045 0.82948 0.94794 0.85317 1.00787 0.86484 0.84185 0.11386 0.16716 0.23634 1.15999 0.82992 0.91151 0.80393 0.86707 1.06135 0.92146 -0.01503 0.27987 0.27482 1.17434 0.81394 0.75956 0.35050 0.77838 0.93360 0.86980 -0.13054 -0.06645 0.11574 1.17442 0.81392 0.76062 0.39431 0.91725 0.86608 0.78770 -0.10589 -0.02662 0.10003 1.17431 0.81381 0.75212 0.47938 0.91249 0.88611 0.82407 -0.01896 -0.10437 0.11993 1.17449 0.81394 0.78753 0.21528 0.90461 0.82341 0.77519 0.10908 0.09328 0.14906 1.17437 0.81381 0.76531 0.41708 0.90768 0.86303 0.81606 -0.04654 0.07907 0.17279 1.17439 0.81402 0.75699 0.53256 0.93397 0.88715 0.79265 0.06483 0.14724 0.22189 1.17440 0.81406 0.75326 0.54624 0.91361 0.88976 0.80857 0.08474 0.16517 0.23890 1.17439 0.81401 0.75603 0.55922 0.91547 0.90238 0.79083 0.01995 0.18061 0.20153 1.17418 0.81432 0.72241 0.73470 0.93162 0.88794 0.91775 0.23271 0.18504 0.20952 1.17440 0.81415 0.75417 0.53607 0.91077 0.89619 0.80337 -0.00176 0.14876 0.20435 1.17440 0.81404 0.75769 0.54354 0.90775 0.90355 0.79657 0.03864 0.16531 0.19967 1.17443 0.81414 0.75706 0.53024 0.94018 0.87327 0.78765 0.13800 0.04074 0.17347 1.17443 0.81413 0.75795 0.54127 0.93533 0.87725 0.78615 0.06923 0.08317 0.18839 1.17443 0.81415 0.75907 0.52828 0.94740 0.86884 0.78197 0.13339 0.03007 0.16458 0.51367 0.23303 0.51599 0.25014 0.50878 0.21219 0.51158 0.26636 0.50793 0.26252 0.50500 0.22750 0.51525 0.25250 0.50978 0.22501 0.51565 0.25479 0.51425 0.24508 0.51424 0.24479</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.222295 -0.386459 -0.022944 -0.094907 0.401118 0.318170 0.161104 0.154116 0.037356 -0.325692 -0.388694 -0.314422 -0.810196 -0.240463 -0.301158 -0.229164 -0.227285 -0.202168 0.253294 0.233872 0.279028 0.222063 0.229551 0.267503 0.232255 0.265212 0.229559 0.240674 0.240972</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">-8.09922938e-01 -6.00810841e-02 1.51777018e-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">-2.0586 -0.1527 0.3858</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1000</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.5874 -106.0407 -107.8665</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8213 -0.7300 -7.9678</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.2441 -10.2092 -12.0350 -1.8213 -0.7300 -7.9678</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-56.8866 11.8325 18.1662 -0.5529 9.0754 11.7389 -5.5805 6.7514 4.3722 -26.4516</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4301.1150 -1014.4654 -422.6048 16.0036 8.9888 -23.4985 -57.0104 11.1739 -35.6294 -949.5536 -984.5408 -235.8990 -6.6947 -16.4376 -11.1542</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">-778.5193864</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.135E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.472E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.5379627,-7.5902705,-8.9476922,-1.3541073,-0.5427675,-5.9238763</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H11N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8099229 -0.0600811 0.151777</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.09919403"
                        y3="1.88300955"
                        z3="0.90916889">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015165 0.000031370 0.000004199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000045160 -0.000137953 -0.000061713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014442 0.000181613 0.000094711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010723 0.000027021 0.000020561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000041985 -0.000034789 0.000013656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000072206 -0.000009626 -0.000020770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008651 0.000024434 0.000009231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011808 -0.000067992 -0.000033975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000043453 -0.000063179 -0.000048553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002623 0.000036008 -0.000012029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020468 0.000012125 -0.000000549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014451 0.000001791 0.000002857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000031559 0.000005400 -0.000009789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012883 -0.000009270 0.000001958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000047149 0.000022008 0.000014036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010778 -0.000002993 0.000016569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000021846 0.000024348 0.000007943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000026912 -0.000036348 -0.000023285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015064 -0.000001656 0.000011467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004194 0.000001364 0.000000356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000092 0.000000109 -0.000002024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005577 -0.000000299 0.000002549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003061 -0.000004465 0.000005965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000220 0.000000252 0.000012877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000901 0.000001623 0.000004120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006630 -0.000001834 -0.000005666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002152 -0.000000465 0.000001351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003403 -0.000004832 -0.000005473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001580 0.000006232 -0.000000579</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.39019352"
                        y3="-0.10980303"
                        z3="-0.26042195"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.00399978"
                        y3="-1.31455712"
                        z3="-0.95368792"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.26339664"
                        y3="-1.60758445"
                        z3="-1.06280024"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.82755422"
                        y3="0.08803316"
                        z3="-0.21657985"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.65970799"
                        y3="-0.88060767"
                        z3="0.41028677"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.92641487"
                        y3="0.45747559"
                        z3="0.16787609"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.50898279"
                        y3="0.84135768"
                        z3="0.32489306"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.25676937"
                        y3="-0.74962841"
                        z3="-0.51799551"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.36234812"
                        y3="1.2498352"
                        z3="-0.81594898"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.05725371"
                        y3="-0.64090322"
                        z3="0.39259807"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.95972672"
                        y3="1.27340052"
                        z3="0.69208666"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.09954491"
                        y3="-2.116826"
                        z3="1.08732977"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.75493558"
                        y3="1.46590524"
                        z3="-0.81340182"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.61461529"
                        y3="-1.13398725"
                        z3="-0.6791017"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.60593754"
                        y3="0.51162626"
                        z3="-0.21112159"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.30264427"
                        y3="0.88763325"
                        z3="0.53115213"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.62985413"
                        y3="-0.31634631"
                        z3="-0.15553531"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.6866483"
                        y3="1.97958847"
                        z3="-1.27149748"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.7207196"
                        y3="-1.37175955"
                        z3="0.86944152"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.68159778"
                        y3="2.19376646"
                        z3="1.21493812"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.87480826"
                        y3="-2.61087456"
                        z3="1.69669802"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.24997689"
                        y3="-1.86799128"
                        z3="1.74962596"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.72576817"
                        y3="-2.84262385"
                        z3="0.3435359"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.16901509"
                        y3="2.36730826"
                        z3="-1.27674274"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.83218841"
                        y3="-2.06453297"
                        z3="-1.21175603"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.69030568"
                        y3="0.6674564"
                        z3="-0.2043351"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.10304659"
                        y3="1.5161253"
                        z3="0.93541276"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.67918748"
                        y3="-0.60539266"
                        z3="-0.27531751"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.1692999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11N3O/c1-10-6-2-5-9-13(10)17-14(18)11-7-3-4-8-12(11)15-16-17/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,18,14,11,12,15,10,6,7,9,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:29O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s2;s5;;s1s2s7;s4s7;s5;s6;s7;s6;s10;s9;s11s14;s12;s15s17;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000285050</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H11N3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.09919"
                        y3="1.88301"
                        z3="0.90917"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.39019"
                        y3="-0.1098"
                        z3="-0.26042"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.0040"
                        y3="-1.31456"
                        z3="-0.95369"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.2634"
                        y3="-1.60758"
                        z3="-1.0628"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.82755"
                        y3="0.08803"
                        z3="-0.21658"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.65971"
                        y3="-0.88061"
                        z3="0.41029"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.92642"
                        y3="0.45748"
                        z3="0.16788"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.50898"
                        y3="0.84136"
                        z3="0.32489"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.25677"
                        y3="-0.74963"
                        z3="-0.5180"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.36235"
                        y3="1.24984"
                        z3="-0.81595"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.05725"
                        y3="-0.6409"
                        z3="0.3926"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.95973"
                        y3="1.2734"
                        z3="0.69209"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.09954"
                        y3="-2.11683"
                        z3="1.08733"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.75494"
                        y3="1.46591"
                        z3="-0.8134"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.61462"
                        y3="-1.13399"
                        z3="-0.6791"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.60594"
                        y3="0.51163"
                        z3="-0.21112"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.30264"
                        y3="0.88763"
                        z3="0.53115"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.62985"
                        y3="-0.31635"
                        z3="-0.15554"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.68665"
                        y3="1.97959"
                        z3="-1.2715"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.72072"
                        y3="-1.37176"
                        z3="0.86944"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6816"
                        y3="2.19377"
                        z3="1.21494"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.87481"
                        y3="-2.61088"
                        z3="1.6967"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.24998"
                        y3="-1.86799"
                        z3="1.74963"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.72577"
                        y3="-2.84262"
                        z3="0.34354"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.16901"
                        y3="2.36731"
                        z3="-1.27674"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.83219"
                        y3="-2.06453"
                        z3="-1.21176"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.69031"
                        y3="0.66746"
                        z3="-0.20434"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.10305"
                        y3="1.51613"
                        z3="0.93541"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.67919"
                        y3="-0.60539"
                        z3="-0.27532"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C14H11N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.1692999999999</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/C14H11N3O/c1-10-6-2-5-9-13(10)17-14(18)11-7-3-4-8-12(11)15-16-17/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,18,14,11,12,15,10,6,7,9,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:29O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s2;s5;;s1s2s7;s4s7;s5;s6;s7;s6;s10;s9;s11s14;s12;s15s17;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18338.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=000285050-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000285050</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000168 0.000037 0.009483 0.002723</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.736033e-07</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">1200.7526164901</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.099194"
                                 y3="1.88301"
                                 z3="0.909169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.390194"
                                 y3="-0.109803"
                                 z3="-0.260422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.0040"
                                 y3="-1.314557"
                                 z3="-0.953688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.263397"
                                 y3="-1.607584"
                                 z3="-1.0628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.827554"
                                 y3="0.088033"
                                 z3="-0.21658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.659708"
                                 y3="-0.880608"
                                 z3="0.410287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.926415"
                                 y3="0.457476"
                                 z3="0.167876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.508983"
                                 y3="0.841358"
                                 z3="0.324893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.256769"
                                 y3="-0.749628"
                                 z3="-0.517996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.362348"
                                 y3="1.249835"
                                 z3="-0.815949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.057254"
                                 y3="-0.640903"
                                 z3="0.392598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.959727"
                                 y3="1.273401"
                                 z3="0.692087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.099545"
                                 y3="-2.116826"
                                 z3="1.08733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.754936"
                                 y3="1.465905"
                                 z3="-0.813402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.614615"
                                 y3="-1.133987"
                                 z3="-0.679102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.605938"
                                 y3="0.511626"
                                 z3="-0.211122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.302644"
                                 y3="0.887633"
                                 z3="0.531152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.629854"
                                 y3="-0.316346"
                                 z3="-0.155535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.686648"
                                 y3="1.979588"
                                 z3="-1.271497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.72072"
                                 y3="-1.37176"
                                 z3="0.869442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.681598"
                                 y3="2.193766"
                                 z3="1.214938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.874808"
                                 y3="-2.610875"
                                 z3="1.696698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.249977"
                                 y3="-1.867991"
                                 z3="1.749626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.725768"
                                 y3="-2.842624"
                                 z3="0.343536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.169015"
                                 y3="2.367308"
                                 z3="-1.276743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.832188"
                                 y3="-2.064533"
                                 z3="-1.211756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.690306"
                                 y3="0.667456"
                                 z3="-0.204335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.103047"
                                 y3="1.516125"
                                 z3="0.935413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.679187"
                                 y3="-0.605393"
                                 z3="-0.275318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C14H11N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.1692999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O/c1-10-6-2-5-9-13(10)17-14(18)11-7-3-4-8-12(11)15-16-17/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,18,14,11,12,15,10,6,7,9,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:29O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s2;s5;;s1s2s7;s4s7;s5;s6;s7;s6;s10;s9;s11s14;s12;s15s17;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.361937 0.000000 3.702070 1.442635 0.000000 4.174719 2.370975 1.305399 0.000000 2.863846 1.451573 2.415768 3.625629 0.000000 3.936751 2.488912 3.016873 4.253144 1.422571 0.000000 2.433187 2.423205 2.850352 2.493718 3.791646 4.783488 0.000000 1.262673 1.433813 2.558494 2.914129 2.513980 3.607362 1.476866 0.000000 3.690896 2.735349 2.370664 1.421157 4.180218 5.005059 1.427114 2.509274 0.000000 3.071829 2.458987 3.486672 4.622965 1.412456 2.476058 4.470932 3.116555 5.042110 0.000000 4.890096 3.762424 4.323790 5.600177 2.423635 1.418064 6.087794 4.801271 6.380273 2.812149 0.000000 2.932814 3.747332 4.264948 3.775876 5.014861 6.024717 1.417132 2.515480 2.459898 5.531655 7.279579 0.000000 4.567809 2.960820 3.033265 4.023899 2.575959 1.516709 4.866290 4.017036 4.839811 3.876331 2.548259 6.102957 0.000000 4.242116 3.756345 4.671206 5.890008 2.443262 2.864099 5.852998 4.457217 6.413770 1.409253 2.446318 6.884058 4.380532 0.000000 4.897250 4.154845 3.633508 2.428939 5.596826 6.373233 2.469847 3.815094 1.420364 6.436258 7.762039 2.846850 6.061178 7.815866 0.000000 5.027327 4.261584 5.006414 6.298055 2.810494 2.472302 6.543562 5.153489 6.984388 2.438127 1.412039 7.657374 3.857038 1.413363 8.396698 0.000000 4.336204 4.862530 5.059800 4.243090 6.227182 7.184402 2.442021 3.799546 2.822577 6.809405 8.499618 1.406465 7.093950 8.189433 2.454597 8.947356 0.000000 5.147586 5.025390 4.806878 3.717991 6.470345 7.333230 2.830544 4.307281 2.439394 7.195829 8.710432 2.456641 7.076104 8.597320 1.404767 9.272997 1.424139 0.000000 2.820259 2.658688 3.712640 4.649099 2.170411 3.457740 4.176463 2.943607 4.854577 1.093908 3.905888 5.093443 4.745014 2.179802 6.176461 3.435340 6.349293 6.812847 0.000000 5.816071 4.650009 5.057126 6.292760 3.417726 2.167908 6.929841 5.704754 7.141245 3.908353 1.096230 8.125121 2.733708 3.437593 8.481293 2.174382 9.308082 9.465607 5.002074 0.000000 2.618945 4.113274 4.921758 4.652918 5.178398 6.215206 2.163641 2.709510 3.441963 5.518777 7.356882 1.094441 6.438697 6.787703 3.941047 7.613897 2.191195 3.460428 5.030885 8.223543 0.000000 5.446090 4.032243 4.116616 5.074068 3.470083 2.166782 5.899476 5.024918 5.890857 4.634770 2.641902 7.080864 1.102926 4.867788 7.066699 4.048037 8.069317 8.063224 5.594127 2.372161 7.361407 0.000000 4.073897 2.805485 3.027648 3.780820 2.832947 2.180847 4.242546 3.530492 4.323206 4.188124 3.350832 5.358016 1.105586 4.894772 5.486505 4.557366 6.317416 6.372570 4.911388 3.614834 5.678120 1.787387 0.000000 5.097258 3.101102 2.642397 3.526785 2.985438 2.173984 4.925440 4.308849 4.580772 4.300914 3.207150 6.246360 1.104410 4.900964 5.699554 4.455785 7.091669 6.857484 5.085626 3.377833 6.749033 1.790265 1.775775 0.000000 4.819789 4.631250 5.568469 6.734734 3.435328 3.958919 6.548943 5.174691 7.182039 2.173735 3.442168 7.476088 5.475309 1.094840 8.555766 2.184034 8.787885 9.267103 2.512469 4.346391 7.291741 5.941265 5.968036 5.978139 0.000000 5.832381 4.749159 3.917321 2.613365 6.136497 6.795397 3.449041 4.674311 2.166154 7.036617 8.175816 3.940509 6.361917 8.377776 1.094063 8.879180 3.460396 2.192722 6.842224 8.829697 5.034462 7.330852 5.885305 5.823679 9.146840 0.000000 6.019616 5.357095 6.068277 7.366597 3.905987 3.458148 7.628701 6.224268 8.078522 3.433445 2.176003 8.717443 4.723790 2.180399 9.489581 1.095529 10.022398 10.367061 4.346240 2.500299 8.627441 4.721060 5.473845 5.323381 2.520691 9.957738 0.000000 5.017354 5.852295 6.137051 5.337914 7.169363 8.141281 3.435235 4.683318 3.917567 7.672698 9.426480 2.170701 8.068379 9.029105 3.441683 9.827917 1.095022 2.184497 7.154384 10.239660 2.529970 9.014314 7.244039 8.122914 9.570229 4.364233 10.886493 0.000000 6.223462 6.089599 5.767297 4.596054 7.538929 8.371557 3.925482 5.402254 3.434042 8.270456 9.759388 3.444010 8.040517 9.673804 2.169081 10.345803 2.185038 1.094987 7.869563 10.490751 4.363679 9.004534 7.328565 7.760254 10.335709 2.533261 11.440741 2.509710 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H11N3O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.127957"
                                 y3="-1.987464"
                                 z3="0.772062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.350052"
                                 y3="0.106082"
                                 z3="-0.211462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.043028"
                                 y3="1.366042"
                                 z3="-0.793859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.312172"
                                 y3="1.65947"
                                 z3="-0.878934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.788629"
                                 y3="-0.085538"
                                 z3="-0.182395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.613217"
                                 y3="0.827859"
                                 z3="0.531375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.963427"
                                 y3="-0.51268"
                                 z3="0.158496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.543724"
                                 y3="-0.899943"
                                 z3="0.28341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.300696"
                                 y3="0.749315"
                                 z3="-0.416197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.332202"
                                 y3="-1.18488"
                                 z3="-0.883114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.012365"
                                 y3="0.599846"
                                 z3="0.495287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.992137"
                                 y3="-1.379376"
                                 z3="0.604433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.043646"
                                 y3="1.994122"
                                 z3="1.316119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.7262"
                                 y3="-1.391217"
                                 z3="-0.896923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.660811"
                                 y3="1.13781"
                                 z3="-0.545003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.569774"
                                 y3="-0.489777"
                                 z3="-0.208894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.337333"
                                 y3="-0.989395"
                                 z3="0.475959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.671436"
                                 y3="0.269582"
                                 z3="-0.099821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.662175"
                                 y3="-1.874842"
                                 z3="-1.404313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.670115"
                                 y3="1.288903"
                                 z3="1.037767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.708735"
                                 y3="-2.341413"
                                 z3="1.042575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.814552"
                                 y3="2.436092"
                                 z3="1.969428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.194645"
                                 y3="1.680894"
                                 z3="1.951262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.666275"
                                 y3="2.781747"
                                 z3="0.640131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.147088"
                                 y3="-2.244317"
                                 z3="-1.438907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.88371"
                                 y3="2.111268"
                                 z3="-0.991849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.655148"
                                 y3="-0.638514"
                                 z3="-0.213741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.134192"
                                 y3="-1.657066"
                                 z3="0.819914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.722477"
                                 y3="0.561432"
                                 z3="-0.195385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C14H11N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.1692999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O/c1-10-6-2-5-9-13(10)17-14(18)11-7-3-4-8-12(11)15-16-17/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,18,14,11,12,15,10,6,7,9,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:29O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s2;s5;;s1s2s7;s4s7;s5;s6;s7;s6;s10;s9;s11s14;s12;s15s17;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1245115 0.2505990 0.2243197</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7661 LenP2D= 25562.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 202 RedAO= T EigKep= 7.24D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-778.161184261102</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.303637603649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.857546657453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.933458926569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.629821322921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.167352469733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233893543164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.474295467236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.306942997503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.512957900916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038662433680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.517504328057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004546427141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519018845912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001514517855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519233730506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214884594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519252497750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018767244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519254652034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002154283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519378841103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124189069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519379047108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519379058795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519379182680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519379187858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519379188205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519379188240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519379188236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.519379188287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-778.519379188</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.747267438305e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.213459443595e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.459460704086e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=214523144.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143776 IEndB=      143776 NGot=   939524096 MDV=   729183565</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183565 LenY=   729142320</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523600 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=214388115.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 9.64D-15 1.11D-09 XBig12= 7.40D+02 1.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 9.64D-15 1.11D-09 XBig12= 2.35D+02 3.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 9.64D-15 1.11D-09 XBig12= 9.36D-01 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 9.64D-15 1.11D-09 XBig12= 7.13D-04 2.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 9.64D-15 1.11D-09 XBig12= 1.56D-07 3.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 9.64D-15 1.11D-09 XBig12= 2.09D-11 4.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.64D-15 1.11D-09 XBig12= 3.07D-15 3.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.74D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 436 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 181.43 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">285.853 7.958 158.822 1.704 -1.848 99.602</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">536.748 29.561 376.066 -2.272 -31.504 188.089</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">PT1887S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T15:11:55.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.75503 -14.09756 -14.08825 -14.05695 -10.02541 -9.97146 -9.95315 -9.95005 -9.93964 -9.93847 -9.93707 -9.93593 -9.92709 -9.91398 -9.91203 -9.91033 -9.90919 -9.89260 -1.00395 -0.96016 -0.86874 -0.81336 -0.78159 -0.73592 -0.72118 -0.70586 -0.68434 -0.64078 -0.63099 -0.61451 -0.57256 -0.56032 -0.54412 -0.52972 -0.50171 -0.47284 -0.44940 -0.44236 -0.43722 -0.42315 -0.40956 -0.40897 -0.39031 -0.38102 -0.37482 -0.37122 -0.35935 -0.35448 -0.35251 -0.34574 -0.34207 -0.32108 -0.31769 -0.31196 -0.30236 -0.27953 -0.25640 -0.24798 -0.23748 -0.22499 -0.21842 -0.21197</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.11556 -0.09582 -0.04603 -0.04227 -0.03885 -0.00175 0.05628 0.08255 0.08360 0.09818 0.10165 0.10571 0.11547 0.12291 0.13058 0.13752 0.13913 0.14107 0.14932 0.15173 0.16042 0.16992 0.17342 0.18784 0.19384 0.20839 0.21818 0.22531 0.23271 0.23662 0.24634 0.25397 0.25757 0.25861 0.27443 0.27661 0.28077 0.28908 0.29442 0.30150 0.31672 0.32826 0.33637 0.34400 0.34779 0.35181 0.35473 0.36038 0.36268 0.36979 0.37314 0.37543 0.38162 0.38293 0.39007 0.39461 0.40014 0.40726 0.41409 0.42042 0.42972 0.44472 0.45524 0.45760 0.46370 0.48462 0.49544 0.50358 0.51758 0.51957 0.53024 0.54774 0.57283 0.58107 0.59167 0.59952 0.60645 0.61776 0.62375 0.63395 0.65212 0.65771 0.68498 0.69453 0.69844 0.72049 0.74382 0.76308 0.80019 0.81468 0.83565 0.86870 0.88820 0.90752 0.91556 0.92759 0.93588 0.95336 0.96122 0.96946 0.98645 0.99869 1.00725 1.05222 1.08254 1.10483 1.11047 1.13429 1.14519 1.16548 1.17349 1.19816 1.20986 1.26345 1.28096 1.30234 1.32909 1.44631 1.45955 1.47420 1.50176 1.70542 22.24802 22.33099 22.47841 22.53533 22.54700 22.57456 22.57669 22.62933 22.65117 22.65428 22.65933 22.68364 22.74847 22.77990 31.37332 31.49893 31.54593 41.55518</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.222324 -0.386524 -0.022965 -0.094930 0.400941 0.318359 0.161029 0.154242 0.037478 -0.325715 -0.388711 -0.314436 -0.810216 -0.240442 -0.301171 -0.229167 -0.227268 -0.202178 0.253302 0.233863 0.279047 0.222072 0.229535 0.267503 0.232257 0.265201 0.229569 0.240674 0.240974</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.222324 -0.386524 -0.022965 -0.094930 0.400941 0.318359 0.161029 0.154242 0.037478 -0.072413 -0.154849 -0.035389 -0.091106 -0.008185 -0.035970 0.000402 0.013406 0.038796</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">8.10620926e-01 4.08118288e-02 1.54769228e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.85853060e+02 7.95792887e+00 1.58822117e+02 1.70392941e+00 -1.84770780e+00 9.96019559e+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">-3.5870 -0.0004 -0.0003 0.0003 5.2368 8.0143 34.6626 39.6589 77.6906</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">34.6423 39.6252 77.6879 112.8046 124.1501 159.3483 177.8197 221.0904 233.9051 271.8778 309.5803 330.5094 418.4358 425.5719 443.7026 475.7478 477.4844 487.2520 540.1665 549.4127 557.8394 592.5565 605.7499 670.9680 679.5818 715.3990 723.9973 761.5683 778.5760 789.4424 790.7706 830.3519 863.2927 890.8053 901.1323 932.6947 954.7636 983.6462 987.1150 988.0635 1009.2326 1013.6709 1041.0046 1046.9162 1050.3833 1099.0734 1128.4833 1165.5578 1175.4336 1191.2370 1204.5429 1220.8675 1269.8089 1279.9192 1286.4755 1369.1065 1378.9912 1398.8025 1409.3222 1433.7221 1444.1672 1460.9573 1462.8793 1477.6760 1487.2995 1567.2482 1589.8366 1610.3347 1612.8385 1620.0261 2986.3994 3069.5427 3092.1790 3126.6039 3141.6857 3141.7468 3155.6499 3156.4186 3169.3096 3172.6164 3178.8576</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">4.4761 5.8893 5.2018 5.2705 1.1013 4.4475 3.2071 6.7073 5.8020 4.7686 5.5464 4.1041 3.3683 4.2430 3.3349 5.5471 5.8509 5.6563 6.2850 5.1908 7.1165 7.2452 5.1539 6.4010 4.4904 3.8153 3.6248 1.4636 3.7515 4.9853 1.4923 6.7323 1.3515 6.3434 1.4430 2.7238 2.1749 1.3754 1.5136 1.3922 1.3438 3.0212 2.7490 1.5692 2.3505 2.1061 1.6280 1.1979 1.0568 2.3784 2.5928 2.6607 3.2094 1.9719 1.4851 8.4191 8.1180 1.2383 8.5818 2.1420 2.5227 2.3980 1.1324 1.2635 2.1672 7.1411 6.4632 8.2000 6.6869 8.8338 1.0368 1.0972 1.0997 1.0866 1.0866 1.0898 1.0904 1.0946 1.0957 1.1001 1.1000</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0032 0.0054 0.0185 0.0395 0.0100 0.0665 0.0597 0.1932 0.1870 0.2077 0.3132 0.2641 0.3475 0.4528 0.3868 0.7397 0.7859 0.7912 1.0805 0.9232 1.3048 1.4989 1.1142 1.6979 1.2219 1.1505 1.1195 0.5001 1.3399 1.8306 0.5498 2.7349 0.5934 2.9658 0.6904 1.3961 1.1681 0.7841 0.8689 0.8008 0.8064 1.8291 1.7552 1.0133 1.5279 1.4989 1.2215 0.9588 0.8603 1.9886 2.2165 2.3366 3.0490 1.9033 1.4481 9.2981 9.0954 1.4276 10.0426 2.5942 3.0999 3.0156 1.4278 1.6255 2.8245 10.3346 9.6251 12.5285 10.2485 13.6598 5.4479 6.0910 6.1952 6.2582 6.3190 6.3379 6.3976 6.4255 6.4843 6.5243 6.5493</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.1127 3.2080 1.9357 1.4947 0.9511 0.8980 2.2404 1.1354 1.8196 2.9404 1.7104 2.3930 0.6861 0.9861 2.4196 1.5137 12.5972 2.1023 2.3000 2.0016 15.1009 6.5248 9.6705 0.6862 18.9444 27.8214 12.8884 48.9420 25.9824 2.5490 57.6511 29.4987 7.8037 60.5942 0.2212 52.3531 39.3744 2.6480 0.7902 0.5086 0.0678 11.3371 43.3066 5.9588 2.6368 4.7718 15.7557 4.1439 1.1524 1.0233 0.5310 8.8558 34.0421 3.4579 2.1037 58.6764 20.1516 14.0108 5.2982 3.2991 24.2995 0.1580 19.0009 22.6102 38.3543 15.7540 2.1783 102.4707 9.5557 94.9821 18.8162 12.0699 26.6237 4.9160 3.4043 11.9817 7.1295 30.7517 5.7598 15.0011 19.4142</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000021535 -0.000001715 0.000000307</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000007141 -0.000015112 0.000004685</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000001759 0.000005006 0.000000720</array>
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                  </atom>
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                        id="a2"
                        x3="0.390194"
                        y3="-0.109803"
                        z3="-0.260422"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.0040"
                        y3="-1.314557"
                        z3="-0.953688"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.263397"
                        y3="-1.607584"
                        z3="-1.0628"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.827554"
                        y3="0.088033"
                        z3="-0.21658"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.659708"
                        y3="-0.880608"
                        z3="0.410287"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.926415"
                        y3="0.457476"
                        z3="0.167876"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.508983"
                        y3="0.841358"
                        z3="0.324893"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.256769"
                        y3="-0.749628"
                        z3="-0.517996"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.362348"
                        y3="1.249835"
                        z3="-0.815949"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.057254"
                        y3="-0.640903"
                        z3="0.392598"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.959727"
                        y3="1.273401"
                        z3="0.692087"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.099545"
                        y3="-2.116826"
                        z3="1.08733"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.754936"
                        y3="1.465905"
                        z3="-0.813402"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.614615"
                        y3="-1.133987"
                        z3="-0.679102"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.605938"
                        y3="0.511626"
                        z3="-0.211122"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.302644"
                        y3="0.887633"
                        z3="0.531152"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.629854"
                        y3="-0.316346"
                        z3="-0.155535"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.686648"
                        y3="1.979588"
                        z3="-1.271497"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.72072"
                        y3="-1.37176"
                        z3="0.869442"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.681598"
                        y3="2.193766"
                        z3="1.214938"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.874808"
                        y3="-2.610875"
                        z3="1.696698"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.249977"
                        y3="-1.867991"
                        z3="1.749626"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.725768"
                        y3="-2.842624"
                        z3="0.343536"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.169015"
                        y3="2.367308"
                        z3="-1.276743"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.832188"
                        y3="-2.064533"
                        z3="-1.211756"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.690306"
                        y3="0.667456"
                        z3="-0.204335"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.103047"
                        y3="1.516125"
                        z3="0.935413"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.679187"
                        y3="-0.605393"
                        z3="-0.275318"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.1692999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11N3O/c1-10-6-2-5-9-13(10)17-14(18)11-7-3-4-8-12(11)15-16-17/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,18,14,11,12,15,10,6,7,9,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:29O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s2;s5;;s1s2s7;s4s7;s5;s6;s7;s6;s10;s9;s11s14;s12;s15s17;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
