<?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">000216044</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="0.41535"
                        y3="-1.86836"
                        z3="0.0110"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.43057"
                        y3="0.28428"
                        z3="0.00234"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.64067"
                        y3="1.31239"
                        z3="0.00454"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.28839"
                        y3="1.24161"
                        z3="0.00534"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.83572"
                        y3="0.00227"
                        z3="0.00218"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.74637"
                        y3="1.09505"
                        z3="-0.00378"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.97942"
                        y3="-0.09226"
                        z3="0.00557"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.23291"
                        y3="0.03324"
                        z3="0.00426"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.60383"
                        y3="-0.66474"
                        z3="0.00664"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.17719"
                        y3="-0.87794"
                        z3="0.00491"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.32098"
                        y3="-1.31564"
                        z3="0.0077"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.11904"
                        y3="0.82453"
                        z3="-0.00391"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.27723"
                        y3="2.51529"
                        z3="-0.00987"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.69657"
                        y3="-1.55465"
                        z3="0.00738"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.59791"
                        y3="-0.48938"
                        z3="0.00161"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.6927"
                        y3="-0.16432"
                        z3="0.0034"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.17216"
                        y3="1.27786"
                        z3="-0.00044"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.21489"
                        y3="-1.95113"
                        z3="0.00506"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.62375"
                        y3="-2.16183"
                        z3="0.01225"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.8287"
                        y3="1.65107"
                        z3="-0.00841"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.67651"
                        y3="2.74796"
                        z3="0.88126"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.67386"
                        y3="2.73944"
                        z3="-0.9014"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.11401"
                        y3="3.22775"
                        z3="-0.01453"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.10459"
                        y3="2.20899"
                        z3="0.00435"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.06128"
                        y3="-2.58103"
                        z3="0.01167"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.66894"
                        y3="-0.67677"
                        z3="0.0014"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.17188"
                        y3="0.27123"
                        z3="-0.8872"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.17314"
                        y3="0.27253"
                        z3="0.89269"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.94641"
                        y3="-1.23833"
                        z3="0.00402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C12H13N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.14789999999994</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/C12H13N3O/c1-8-5-3-4-6-10(8)13-12(16)11-7-9(2)14-15-11/h3-7,13-14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,15,14,12,11,10,6,8,5,7,9,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:29O1NNN2C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;s3;s2;s5;s4;s3;s1s2s7;s7s8;s5;s6;s6;s11;s12s14;s8;s2;s10;s11;s12;s13;s13;s13;s3;s14;s15;s16;s16;s16;/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-30070.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=000216044.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">000216044</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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 5 9 17 4 8 24 7 6 11 12 13 9 10 10 16 18 14 19 15 20 21 22 23 15 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2183 1.4332 1.4038 1.0266 1.3541 1.4096 1.0095 1.3692 1.4225 1.4044 1.3991 1.4957 1.49 1.4325 1.3946 1.4731 1.0739 1.3962 1.0964 1.3985 1.0894 1.0996 1.0996 1.099 1.3954 1.0892 1.0873 1.1011 1.1011 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">5 5 9 4 4 8 3 2 2 6 5 5 12 4 4 9 3 3 10 1 1 2 7 7 8 5 5 14 6 6 15 6 6 6 21 21 22 11 11 15 12 12 14 8 8 8 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 2 2 3 3 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 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">9 17 17 8 24 24 7 6 11 11 12 13 13 9 10 10 10 16 16 2 7 7 8 18 18 14 19 19 15 20 20 21 22 23 22 23 23 15 25 25 14 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">126.1161 115.9267 117.9572 111.848 120.3539 127.7981 106.0377 118.4569 121.5617 119.9814 118.6565 121.9155 119.4279 125.6373 110.221 124.1418 105.9528 122.5514 131.4959 123.6361 121.4951 114.8688 105.9405 125.2744 128.7851 120.0704 120.2997 119.6298 121.1735 119.5001 119.3264 111.6517 111.6519 112.1328 108.3103 106.3929 106.3923 120.3777 119.4184 120.2039 119.7404 119.949 120.3105 112.2506 112.253 110.9988 107.8422 106.5805 106.5796</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">9 9 17 17 5 5 17 17 8 24 4 4 24 24 3 3 2 2 11 11 2 2 6 6 5 5 13 13 5 5 5 12 12 12 4 4 10 10 4 4 9 9 3 3 16 16 3 3 3 10 10 10 5 5 19 19 6 6 20 20 11 11 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 2 2 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">5 5 5 5 9 9 9 9 4 4 8 8 8 8 7 7 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 9 10 10 10 10 10 10 10 10 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">6 11 6 11 1 7 1 7 7 7 10 16 10 16 9 10 12 13 12 13 14 19 14 19 15 20 15 20 21 22 23 21 22 23 1 2 1 2 8 18 8 18 7 18 7 18 27 28 29 27 28 29 15 25 15 25 14 26 14 26 12 26 12 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-179.9431 0.0558 0.0937 -179.9074 -0.0093 179.9932 179.9532 -0.0443 -0.0012 -179.9924 0.0007 179.9998 179.9912 -0.0097 179.9886 0.0012 -179.9977 0.0027 0.0034 -179.9962 179.9998 -0.0019 -0.0013 179.997 -0.0027 179.9983 179.9969 -0.0021 -60.7377 60.6791 179.9704 119.2628 -119.3204 -0.0292 -179.767 0.2305 0.2187 -179.7838 -0.0008 179.9917 -179.9884 0.0041 0.0001 -179.992 -179.9989 0.009 -60.8767 60.7976 179.9606 119.1222 -119.2036 -0.0405 -0.0014 179.9989 -179.9998 0.0005 0.0 -179.9998 179.999 -0.0008 0.0021 -179.9981 -179.9982 0.0016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">153</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= 7503 NPrTT= 38601 LenC2= 6615 LenP2D= 21941.</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= 186 RedAO= T EigKep= 6.26D-04 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 4 out of a maximum of 153</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">0.00822 0.00899 0.01122 0.01253 0.01289 0.01424 0.01441 0.01491 0.01524 0.01642 0.01660 0.01728 0.01786 0.01892 0.01908 0.01978 0.02082 0.02094 0.02105 0.02128 0.02131 0.02144 0.07041 0.07253 0.07258 0.07540 0.13939 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16028 0.16217 0.20094 0.22000 0.22510 0.22691 0.24002 0.24181 0.24493 0.24941 0.25000 0.25000 0.25658 0.32715 0.33128 0.33283 0.33552 0.33557 0.33691 0.33727 0.33796 0.33931 0.34867 0.34898 0.35117 0.35447 0.36033 0.36700 0.37904 0.40147 0.40683 0.41342 0.42792 0.43329 0.44068 0.44522 0.45612 0.46002 0.46163 0.47085 0.48331 0.50458 0.51646 0.87230</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.00183895D-05.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00185310 0.00000527 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000186 0.00000047 0.00000047</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="143">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="143">2.40097 2.68137 2.63235 1.94056 2.60948 2.63451 1.92581 2.59441 2.70790 2.68505 2.67033 2.87340 2.82079 2.70010 2.65305 2.83835 2.05394 2.66617 2.06292 2.67297 2.07324 2.09525 2.09523 2.08403 2.66959 2.07097 2.07020 2.09073 2.09073 2.08140 2.25457 2.04866 1.97995 1.98021 2.07521 2.22776 1.80911 2.05025 2.13133 2.10161 2.06452 2.11384 2.10482 2.11273 1.94824 2.22221 1.83925 2.13756 2.30637 2.19753 2.12254 1.96312 1.84796 2.20012 2.23511 2.09041 2.07724 2.11554 2.12374 2.07004 2.08941 1.95757 1.95756 1.92856 1.87437 1.87062 1.87066 2.10492 2.07952 2.09875 2.08117 2.09693 2.10509 1.95387 1.95386 1.91494 1.88194 1.87802 1.87803 -3.14129 0.00037 0.00076 -3.14077 0.00054 3.14154 -3.14150 -0.00050 0.00008 -3.14142 -0.00003 3.14153 3.14147 -0.00016 3.14149 -0.00010 -3.14150 0.00008 0.00003 -3.14157 3.14153 -0.00006 0.00000 -3.14159 -0.00004 3.14157 3.14156 -0.00001 -1.05594 1.05515 3.14122 2.08563 -2.08645 -0.00039 3.14152 0.00049 -0.00007 -3.14110 0.00009 3.14157 -3.14151 -0.00003 -0.00003 -3.14151 -3.14159 0.00012 -1.05844 1.05716 3.14096 2.08311 -2.08448 -0.00068 -0.00003 -3.14158 3.14156 0.00001 0.00002 -3.14157 -3.14159 0.00001 0.00002 -3.14158 3.14157 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="143">-0.00048 0.00049 -0.00037 0.00005 0.00058 -0.00057 -0.00032 0.00050 -0.00008 0.00014 -0.00014 -0.00014 -0.00028 -0.00027 -0.00001 0.00004 -0.00034 -0.00044 0.00001 -0.00038 -0.00016 -0.00022 -0.00022 -0.00020 -0.00033 -0.00012 -0.00012 -0.00014 -0.00014 -0.00009 -0.00007 -0.00006 0.00013 0.00015 -0.00022 0.00007 -0.00022 0.00010 0.00002 -0.00013 -0.00001 0.00008 -0.00007 -0.00059 -0.00021 0.00080 -0.00004 0.00041 -0.00037 0.00000 -0.00046 0.00046 0.00032 0.00009 -0.00042 0.00001 -0.00015 0.00014 -0.00002 0.00009 -0.00006 -0.00006 -0.00006 0.00022 0.00007 -0.00009 -0.00009 0.00003 0.00007 -0.00010 0.00012 -0.00004 -0.00009 -0.00002 -0.00002 0.00014 0.00002 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="143">0.00042 -0.00017 -0.00065 0.00046 0.00055 -0.00072 -0.00038 0.00056 -0.00106 -0.00008 -0.00080 -0.00089 -0.00058 -0.00086 -0.00002 -0.00033 -0.00043 -0.00071 0.00007 -0.00074 -0.00017 -0.00037 -0.00037 -0.00008 -0.00066 -0.00019 -0.00031 -0.00030 -0.00030 -0.00002 0.00058 0.00042 -0.00100 -0.00030 -0.00044 0.00074 -0.00047 -0.00060 0.00066 -0.00006 0.00026 -0.00057 0.00031 -0.00211 0.00053 0.00158 0.00070 -0.00010 -0.00060 -0.00012 -0.00115 0.00127 -0.00047 0.00068 -0.00021 -0.00019 -0.00062 0.00080 -0.00016 0.00005 0.00011 -0.00060 -0.00059 -0.00008 0.00008 0.00065 0.00065 0.00002 0.00011 -0.00013 0.00014 -0.00013 0.00000 -0.00069 -0.00069 -0.00008 0.00043 0.00057 0.00057 -0.00004 -0.00002 -0.00008 -0.00007 0.00010 -0.00005 0.00014 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00039 -0.00036 0.00001 0.00039 -0.00036 0.00001 -0.00033 -0.00019 -0.00032 -0.00019 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00022 0.00000 0.00022 -0.00021 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="143">-0.00026 0.00117 -0.00076 -0.00015 0.00129 -0.00130 -0.00042 0.00097 0.00076 0.00055 0.00033 0.00041 -0.00045 -0.00030 0.00007 0.00066 -0.00065 -0.00053 0.00000 -0.00030 -0.00034 -0.00039 -0.00039 -0.00060 -0.00022 -0.00019 -0.00011 -0.00024 -0.00024 -0.00035 -0.00096 -0.00035 0.00131 0.00091 -0.00118 0.00027 -0.00031 0.00113 -0.00089 -0.00024 -0.00021 0.00074 -0.00053 -0.00178 -0.00121 0.00299 -0.00105 0.00212 -0.00107 -0.00003 -0.00118 0.00121 0.00166 0.00079 -0.00245 0.00015 -0.00085 0.00070 -0.00003 0.00051 -0.00048 0.00005 0.00006 0.00142 0.00040 -0.00102 -0.00103 0.00000 0.00049 -0.00049 0.00033 0.00006 -0.00039 0.00030 0.00030 0.00087 -0.00008 -0.00074 -0.00074 -0.00005 -0.00010 -0.00023 -0.00028 -0.00139 0.00136 -0.00121 0.00154 -0.00035 -0.00031 0.00016 0.00011 0.00012 0.00008 0.00021 0.00040 -0.00005 -0.00004 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00005 0.00002 0.00000 0.00002 0.00000 -0.00026 0.00034 0.00004 -0.00025 0.00034 0.00005 0.00150 -0.00112 0.00128 -0.00134 -0.00032 -0.00011 -0.00012 0.00009 0.00009 -0.00013 0.00015 -0.00007 -0.00010 0.00023 0.00007 -0.00016 0.00016 0.00001 0.00002 -0.00001 0.00005 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="143">0.00016 0.00099 -0.00141 0.00030 0.00183 -0.00203 -0.00080 0.00152 -0.00030 0.00046 -0.00047 -0.00048 -0.00103 -0.00116 0.00005 0.00033 -0.00108 -0.00123 0.00007 -0.00105 -0.00051 -0.00076 -0.00076 -0.00068 -0.00088 -0.00038 -0.00042 -0.00054 -0.00054 -0.00036 -0.00038 0.00007 0.00031 0.00061 -0.00162 0.00101 -0.00077 0.00053 -0.00023 -0.00030 0.00005 0.00018 -0.00022 -0.00389 -0.00068 0.00457 -0.00034 0.00202 -0.00168 -0.00015 -0.00233 0.00248 0.00118 0.00147 -0.00266 -0.00004 -0.00147 0.00150 -0.00019 0.00056 -0.00037 -0.00055 -0.00053 0.00133 0.00048 -0.00037 -0.00038 0.00002 0.00060 -0.00061 0.00047 -0.00007 -0.00040 -0.00040 -0.00040 0.00078 0.00035 -0.00017 -0.00016 -0.00009 -0.00012 -0.00031 -0.00035 -0.00129 0.00132 -0.00107 0.00154 -0.00032 -0.00031 0.00015 0.00010 0.00013 0.00008 0.00019 0.00037 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00013 -0.00002 0.00005 0.00013 -0.00002 0.00006 0.00117 -0.00131 0.00096 -0.00152 -0.00030 -0.00009 -0.00010 0.00011 0.00009 -0.00013 0.00014 -0.00007 0.00012 0.00001 0.00008 0.00006 -0.00005 0.00001 0.00002 0.00000 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="143">2.40112 2.68236 2.63094 1.94086 2.61131 2.63249 1.92501 2.59593 2.70761 2.68551 2.66986 2.87293 2.81976 2.69894 2.65310 2.83868 2.05286 2.66494 2.06299 2.67192 2.07272 2.09448 2.09447 2.08336 2.66871 2.07059 2.06978 2.09020 2.09019 2.08104 2.25419 2.04873 1.98027 1.98083 2.07359 2.22877 1.80834 2.05078 2.13110 2.10130 2.06457 2.11401 2.10460 2.10884 1.94756 2.22678 1.83891 2.13958 2.30470 2.19738 2.12021 1.96559 1.84914 2.20159 2.23245 2.09038 2.07577 2.11704 2.12354 2.07060 2.08904 1.95702 1.95703 1.92989 1.87485 1.87025 1.87028 2.10494 2.08011 2.09814 2.08164 2.09686 2.10469 1.95347 1.95346 1.91572 1.88229 1.87785 1.87787 -3.14138 0.00024 0.00045 -3.14111 -0.00075 -3.14033 3.14061 0.00104 -0.00024 3.14145 0.00012 -3.14156 -3.14159 -0.00008 -3.14150 0.00027 -3.14153 0.00005 0.00003 -3.14157 3.14154 -0.00007 -0.00002 3.14155 -0.00002 3.14157 3.14158 -0.00001 -1.05582 1.05513 3.14127 2.08577 -2.08647 -0.00033 -3.14049 -0.00082 0.00089 3.14057 -0.00021 3.14148 3.14158 0.00008 0.00005 3.14155 -3.14145 0.00005 -1.05831 1.05717 3.14103 2.08317 -2.08453 -0.00067 0.00000 -3.14158 -3.14158 0.00003 0.00000 -3.14158 -3.14159 0.00002 0.00001 3.14159 -3.14159 -0.00001</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">0.000796 0.000188 0.008915 0.001851</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">-1.057322e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 5 9 17 4 8 24 7 6 11 12 13 9 10 10 16 18 14 19 15 20 21 22 23 15 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2705 1.4189 1.393 1.0269 1.3809 1.3941 1.0191 1.3729 1.433 1.4209 1.4131 1.5205 1.4927 1.4288 1.4039 1.502 1.0869 1.4109 1.0917 1.4145 1.0971 1.1088 1.1087 1.1028 1.4127 1.0959 1.0955 1.1064 1.1064 1.1014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0005|-DE/DX =    0.0005|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0006|-DE/DX =   -0.0006|-DE/DX =   -0.0003|-DE/DX =    0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">5 5 9 4 4 8 3 2 2 6 5 5 12 4 4 9 3 3 10 1 1 2 7 7 8 5 5 14 6 6 15 6 6 6 21 21 22 11 11 15 12 12 14 8 8 8 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 2 2 3 3 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 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">9 17 17 8 24 24 7 6 11 11 12 13 13 9 10 10 10 16 16 2 7 7 8 18 18 14 19 19 15 20 20 21 22 23 22 23 23 15 25 25 14 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">129.1773 117.3797 113.443 113.458 118.9009 127.6412 103.6546 117.4706 122.1161 120.4133 118.2885 121.114 120.5975 121.0507 111.6259 127.3234 105.3814 122.4732 132.1454 125.9094 121.6123 112.4783 105.8801 126.0576 128.0623 119.7718 119.0169 121.2113 121.6812 118.6045 119.7143 112.1603 112.1598 110.4986 107.3935 107.1785 107.1808 120.603 119.1474 120.2495 119.2422 120.1451 120.6127 111.9483 111.9478 109.718 107.8274 107.6028 107.6034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0006|-DE/DX =   -0.0002|-DE/DX =    0.0008|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =    0.0005|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">9 9 17 17 5 5 17 17 8 24 4 4 24 24 3 3 2 2 11 11 2 2 6 6 5 5 13 13 5 5 5 12 12 12 4 4 10 10 4 4 9 9 3 3 16 16 3 3 3 10 10 10 5 5 19 19 6 6 20 20 11 11 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">5 5 5 5 9 9 9 9 4 4 8 8 8 8 7 7 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 9 10 10 10 10 10 10 10 10 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">6 11 6 11 1 7 1 7 7 7 10 16 10 16 9 10 12 13 12 13 14 19 14 19 15 20 15 20 21 22 23 21 22 23 1 2 1 2 8 18 8 18 7 18 7 18 27 28 29 27 28 29 15 25 15 25 14 26 14 26 12 26 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-179.9827 0.021 0.0437 -179.9526 0.031 -180.0029 180.0054 -0.0284 0.0046 180.0096 -0.0016 -180.0036 -180.0072 -0.0092 -180.0056 -0.0058 -179.9945 0.0047 0.0019 -179.999 179.9962 -0.0036 0.0 180.0002 -0.0025 179.9986 179.9984 -0.0006 -60.5011 60.4559 179.9787 119.498 -119.545 -0.0222 -180.0041 0.0281 -0.0039 180.0283 0.005 179.9987 180.0049 -0.0015 -0.002 180.0046 -179.9997 0.0068 -60.6441 60.5709 179.9636 119.3533 -119.4317 -0.039 -0.0015 -179.9993 -180.0016 0.0006 0.0011 -179.9986 -179.9999 0.0003 0.0009 180.0006 -180.0013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.415352"
                                 y3="-1.868362"
                                 z3="0.010997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.430567"
                                 y3="0.284283"
                                 z3="0.002338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.64067"
                                 y3="1.312385"
                                 z3="0.004538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.28839"
                                 y3="1.241609"
                                 z3="0.005339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.835723"
                                 y3="0.002273"
                                 z3="0.002176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.746365"
                                 y3="1.095048"
                                 z3="-0.003782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.979419"
                                 y3="-0.092261"
                                 z3="0.005566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.232914"
                                 y3="0.033236"
                                 z3="0.004258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.603826"
                                 y3="-0.66474"
                                 z3="0.006639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.177194"
                                 y3="-0.877936"
                                 z3="0.004913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.320978"
                                 y3="-1.315637"
                                 z3="0.007698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.119035"
                                 y3="0.82453"
                                 z3="-0.003914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.277226"
                                 y3="2.515291"
                                 z3="-0.009873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.696574"
                                 y3="-1.554654"
                                 z3="0.007375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.597913"
                                 y3="-0.489384"
                                 z3="0.001611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.692699"
                                 y3="-0.164324"
                                 z3="0.003404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.172158"
                                 y3="1.277857"
                                 z3="-0.000443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.214891"
                                 y3="-1.951133"
                                 z3="0.00506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.623753"
                                 y3="-2.161827"
                                 z3="0.012254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.828697"
                                 y3="1.651074"
                                 z3="-0.008413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.676505"
                                 y3="2.747957"
                                 z3="0.881259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.673857"
                                 y3="2.739441"
                                 z3="-0.9014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.114012"
                                 y3="3.227746"
                                 z3="-0.014527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.104588"
                                 y3="2.208988"
                                 z3="0.004349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.061275"
                                 y3="-2.581025"
                                 z3="0.011671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.668935"
                                 y3="-0.676774"
                                 z3="0.001397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.171878"
                                 y3="0.271233"
                                 z3="-0.887197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.173137"
                                 y3="0.272534"
                                 z3="0.892685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.946414"
                                 y3="-1.238327"
                                 z3="0.004021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H13N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.14789999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N3O/c1-8-5-3-4-6-10(8)13-12(16)11-7-9(2)14-15-11/h3-7,13-14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,15,14,12,11,10,6,8,5,7,9,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:29O1NNN2C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;s3;s2;s5;s4;s3;s1s2s7;s7s8;s5;s6;s6;s11;s12s14;s8;s2;s10;s11;s12;s13;s13;s13;s3;s14;s15;s16;s16;s16;/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">1.5600638 0.2347869 0.2046027</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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                             dictRef="g:totaloccup"
                             rows="186">1.13241 0.85927 0.96846 0.84322 1.32151 1.06988 1.02946 0.42933 0.20000 0.37670 1.15914 0.83111 0.81965 0.77187 0.96427 0.99698 1.15547 0.12684 0.18970 0.48689 1.15923 0.83105 0.83963 0.73240 0.93180 1.01319 1.14039 0.12128 0.20537 0.43438 1.15989 0.83016 0.89382 0.79332 0.86795 1.08199 0.91486 0.01747 0.20936 0.29749 1.17437 0.81396 0.76165 0.34368 0.80673 0.95632 0.81844 -0.07670 -0.11078 0.20281 1.17432 0.81396 0.75274 0.36210 0.92519 0.89206 0.79353 -0.10196 -0.13411 0.22023 1.17435 0.81393 0.76508 0.43464 0.92568 0.83869 0.83269 -0.00794 0.01348 0.25063 1.17439 0.81416 0.76497 0.28477 0.93358 0.80634 0.82655 -0.10954 -0.08817 0.21515 1.17443 0.81397 0.78932 0.20032 0.89986 0.86716 0.76295 0.08894 0.06242 0.14891 1.17429 0.81412 0.74839 0.54510 0.88273 0.96267 0.80793 0.05548 0.21915 0.25106 1.17432 0.81404 0.75173 0.54052 0.94785 0.93149 0.76218 0.03730 0.13210 0.23994 1.17437 0.81404 0.75368 0.52638 0.92212 0.93602 0.77083 0.08910 0.16737 0.25416 1.17415 0.81428 0.72209 0.73356 0.93719 0.88900 0.92606 0.28094 0.16349 0.21533 1.17438 0.81409 0.75361 0.53036 0.92519 0.94077 0.75837 -0.00859 0.11799 0.24811 1.17437 0.81414 0.75415 0.50655 0.94141 0.91872 0.76849 0.14846 -0.02471 0.24822 1.17412 0.81436 0.72224 0.70766 0.88015 0.94626 0.93598 0.14788 0.26174 0.20947 0.48944 0.15106 0.51308 0.19422 0.50323 0.18959 0.52056 0.24790 0.51100 0.25540 0.51099 0.25541 0.51234 0.24502 0.49540 0.17604 0.51936 0.25166 0.52037 0.25217 0.50871 0.24972 0.50872 0.24975 0.50649 0.23456</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.3651 3.5686 -0.0154</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6382</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.3375 -88.4913 -98.4889</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.5667 0.0209 -0.0131</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.1017 -6.0521 -16.0496 3.5667 0.0209 -0.0131</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">127.1189 2.2091 -0.8442 0.7579 22.0839 -0.2151 7.4735 -2.6074 -0.3033 0.1726</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4796.0062 -909.4081 -115.9130 116.6929 -0.7789 36.3161 1.3866 -1.7576 1.5338 -956.3945 -1069.1138 -185.7290 0.0343 -0.5551 -0.1068</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="0.426339"
                                 y3="-2.114475"
                                 z3="0.009713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.432083"
                                 y3="0.097707"
                                 z3="0.002063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.472963"
                                 y3="1.296325"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.102482"
                                 y3="1.127205"
                                 z3="0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.838101"
                                 y3="-0.093193"
                                 z3="0.002048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.664156"
                                 y3="1.077698"
                                 z3="-0.002861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.944215"
                                 y3="-0.236538"
                                 z3="0.00433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.180383"
                                 y3="0.095025"
                                 z3="0.003973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.585171"
                                 y3="-0.85391"
                                 z3="0.005909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.202912"
                                 y3="-0.912734"
                                 z3="0.006746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.42471"
                                 y3="-1.387305"
                                 z3="0.006759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.066956"
                                 y3="0.907592"
                                 z3="-0.002833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.053379"
                                 y3="2.470165"
                                 z3="-0.007963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.829355"
                                 y3="-1.519778"
                                 z3="0.006599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.659523"
                                 y3="-0.376766"
                                 z3="0.001825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.681478"
                                 y3="0.04312"
                                 z3="0.00456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.086801"
                                 y3="1.064814"
                                 z3="-0.000753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.350645"
                                 y3="-1.989539"
                                 z3="0.010152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.773857"
                                 y3="-2.263707"
                                 z3="0.010452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.704339"
                                 y3="1.800553"
                                 z3="-0.006556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.422754"
                                 y3="2.653515"
                                 z3="0.885366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.421288"
                                 y3="2.646312"
                                 z3="-0.901695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.844245"
                                 y3="3.238759"
                                 z3="-0.011684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.852513"
                                 y3="2.242101"
                                 z3="-0.002593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.270902"
                                 y3="-2.522793"
                                 z3="0.010268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.750205"
                                 y3="-0.479442"
                                 z3="0.001711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.112398"
                                 y3="0.528845"
                                 z3="-0.891225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.111918"
                                 y3="0.535485"
                                 z3="0.896943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.017037"
                                 y3="-1.005941"
                                 z3="0.00854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H13N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.14789999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N3O/c1-8-5-3-4-6-10(8)13-12(16)11-7-9(2)14-15-11/h3-7,13-14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,15,14,12,11,10,6,8,5,7,9,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:29O1NNN2C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;s3;s2;s5;s4;s3;s1s2s7;s7s8;s5;s6;s6;s11;s12s14;s8;s2;s10;s11;s12;s13;s13;s13;s3;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.372909 0.000000 4.573354 4.084859 0.000000 3.649389 2.735671 1.380876 0.000000 3.035347 1.418918 5.489823 4.125236 0.000000 4.443117 2.437736 6.141012 4.766896 1.432961 0.000000 2.414669 2.399691 2.164892 1.372902 3.785032 4.792113 0.000000 4.356003 4.612467 1.394124 2.320147 6.021426 6.914724 2.260615 0.000000 1.270538 1.392981 3.600401 2.495413 2.539872 3.780121 1.492700 3.718337 0.000000 3.025483 3.772824 2.225514 2.317831 5.107199 6.195514 1.428833 1.403935 2.618402 0.000000 2.942324 2.485125 6.479542 5.178637 1.420866 2.476624 4.517940 6.769384 3.056778 5.647597 0.000000 5.415048 3.724008 7.549933 6.173346 2.443233 1.413076 6.119090 8.287274 4.974459 7.494308 2.821988 0.000000 5.212316 2.873545 5.649639 4.367469 2.572401 1.520539 4.827748 6.670923 4.244009 6.250825 3.875330 2.548755 0.000000 4.297047 3.762677 7.826515 6.495634 2.449543 2.846869 5.914459 8.170894 4.464462 7.058420 1.410878 2.438989 4.367373 0.000000 5.374541 4.253983 8.302805 6.927240 2.835637 2.469206 6.605228 8.852487 5.266355 7.880684 2.452673 1.414473 3.859676 1.412685 0.000000 5.680820 6.113805 2.539308 3.739581 7.520814 8.409519 3.747711 1.501992 5.174651 2.656492 8.231428 9.786691 8.106708 9.638392 10.349522 0.000000 3.220451 1.026901 3.567284 2.190173 2.099533 2.577388 2.412171 4.376000 2.033001 3.838355 3.388032 3.983259 2.417124 4.548283 4.794575 5.858065 0.000000 2.926973 4.320381 3.288156 3.357396 5.524426 6.751736 2.247464 2.243638 2.989568 1.086898 5.806671 7.963312 7.006623 7.195352 8.170918 3.092655 4.598394 0.000000 2.205252 2.716008 6.340588 5.150184 2.171480 3.458004 4.234798 6.404422 2.748192 5.156876 1.091651 3.913517 4.742153 2.185982 3.447853 7.804069 3.731666 5.131831 0.000000 6.453803 4.599122 8.192835 6.840048 3.435355 2.164458 6.953641 9.046945 5.918213 8.359828 3.919097 1.097110 2.734222 3.433710 2.177796 10.533465 4.675788 8.902126 5.010610 0.000000 5.188415 2.879898 5.156912 3.942152 2.914991 2.193907 4.523838 6.222368 4.136090 5.906513 4.254891 3.290737 1.108757 4.896972 4.521053 7.619717 2.256978 6.716345 5.006777 3.505976 0.000000 5.187436 2.879357 5.156486 3.941818 2.914683 2.193895 4.523087 6.221577 4.135357 5.905531 4.254670 3.290997 1.108749 4.896947 4.521230 7.618871 2.256920 6.715202 5.006456 3.506423 1.787076 0.000000 6.273301 3.960420 6.609107 5.378560 3.480578 2.168570 5.916696 7.696019 5.339583 7.335076 4.645086 2.632383 1.102824 4.859471 4.045669 9.104961 3.511361 8.106309 5.605654 2.351258 1.779845 1.779865 0.000000 5.542433 4.791264 1.019096 2.074995 6.151154 6.619879 3.128146 2.171975 4.501209 3.221032 7.250945 8.031120 5.910296 8.553532 8.905798 2.860189 4.111472 4.261315 7.208225 8.568237 5.365274 5.365142 6.770522 0.000000 4.714955 4.647969 8.634420 7.344564 3.438247 3.942758 6.622286 8.847441 5.134845 7.645273 2.167434 3.436467 5.463275 1.095909 2.180948 10.277830 5.511601 7.640179 2.510450 4.345052 5.972597 5.972573 5.935598 9.417762 0.000000 6.389296 5.349348 9.392560 8.015362 3.931126 3.456647 7.698254 9.947191 6.346435 8.963598 3.447196 2.181104 4.729355 2.184488 1.095504 11.443621 5.870169 9.225288 4.358328 2.508442 5.415081 5.415349 4.719090 9.980932 2.522637 0.000000 6.334832 6.619220 2.889648 4.151140 8.024668 8.838457 4.331464 2.173076 5.767764 3.368918 8.795466 10.225064 8.439715 10.190260 10.846749 1.106369 6.285720 3.844739 8.414534 10.927107 8.028014 7.825612 9.398866 2.971867 10.859931 11.938816 0.000000 6.335240 6.619397 2.889174 4.150901 8.024891 8.838728 4.331573 2.173069 5.767954 3.369288 8.795656 10.225338 8.440018 10.190473 10.846999 1.106368 6.285711 3.845357 8.414677 10.927402 7.826715 8.027445 9.399263 2.970961 10.860120 11.939074 1.788180 0.000000 5.699539 6.542876 3.431154 4.458040 7.907992 8.927754 4.144861 2.141365 5.433994 2.815668 8.450357 10.263948 8.787218 9.859790 10.695085 1.101428 6.445537 2.842026 7.891768 11.082623 8.337321 8.336436 9.825487 3.903212 10.399159 11.779017 1.781639 1.781645 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5020507 0.2385561 0.2064027</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= 180 180 180 181 181 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="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6624 LenP2D= 21966.</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= 186 RedAO= T EigKep= 6.86D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 181 181 181 181 181 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">-703.321988427088</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.231966710345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.090021716743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.518068647143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286101936798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.567944576558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049875929416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.636988134939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069043558381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.646142776192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009154641253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.646811669990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000668893798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.646958863447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147193457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.646971717529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012854083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.646969018934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002698595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.646968373269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000645666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.646969292612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000919343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.646969292264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.646969304508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.646969306067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.646969306188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.646969306195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.646969306228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-703.646969306</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.007651974357e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.645790614422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.238150354822e+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=154626272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124628 IEndB=      124628 NGot=   939524096 MDV=   788167333</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167333 LenY=   788132296</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.71736462e+00 1.40399866e+00 -6.05593869e-03</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 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003200382 -0.071937360 0.000223190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006657651 0.003152952 -0.000003531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010460149 -0.027588351 -0.000008938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031769890 0.011278125 -0.000012538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015168739 0.005453810 -0.000004214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018406 0.001451354 -0.000006035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011249736 -0.000147208 -0.000014212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007409372 0.007742842 0.000007897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002995936 0.074150879 -0.000214266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004904995 0.009169612 0.000020191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006439613 -0.017610601 0.000088900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004298481 0.001806958 -0.000012026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003587031 0.008727815 -0.000043350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002998234 -0.006901985 0.000026568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012332953 -0.001909641 -0.000002920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016255882 -0.005535830 -0.000009571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005191805 -0.003707831 0.000004382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002026905 -0.009052611 0.000001239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002088707 0.005293454 -0.000027639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001982722 0.004412182 -0.000023295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004745292 0.002288787 0.003646234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004750049 0.002246167 -0.003648107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003027735 -0.000255613 0.000000099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002563764 0.007482067 0.000001073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001165490 -0.004109230 0.000018733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005785522 -0.000911449 -0.000002495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002034087 0.002160231 -0.002519236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002033545 0.002165386 0.002513964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001861993 0.000685086 -0.000000097</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074150879</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013024394</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">-703.656973829077</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657105500270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131671193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657024555474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000080944796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657142313479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117758005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657147248048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004934569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119489994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027758054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119397804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000092190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119668114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119756814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119780767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119782244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119782352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119782358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-703.657119782</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.002108990804e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.638347270090e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.234725264056e+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=154626272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124628 IEndB=      124628 NGot=   939524096 MDV=   788167333</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167333 LenY=   788132296</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=  17391 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="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="186">-18.732739 -14.086115 -14.039875 -14.030644 -10.004389 -9.965512 -9.942839 -9.940417 -9.923498 -9.911108 -9.910499 -9.896799 -9.896491 -9.893909 -9.893023 -9.887708 -0.978084 -0.942953 -0.857193 -0.779074 -0.760708 -0.737691 -0.695541 -0.671985 -0.659353 -0.622682 -0.602166 -0.564494 -0.549510 -0.526860 -0.502025 -0.480558 -0.468173 -0.441501 -0.420926 -0.418806 -0.404424 -0.395357 -0.388900 -0.380054 -0.376686 -0.372603 -0.360316 -0.358264 -0.355998 -0.345405 -0.343479 -0.310687 -0.302856 -0.293354 -0.263725 -0.262838 -0.239795 -0.229838 -0.211283 -0.201974 -0.183821 -0.071105 -0.029426 -0.024719 -0.003781 0.037507 0.065870 0.066209 0.080892 0.103164 0.112639 0.115162 0.119430 0.131629 0.138450 0.145667 0.146823 0.150579 0.154756 0.160184 0.160854 0.178313 0.179397 0.185615 0.198494 0.206253 0.226423 0.229011 0.231035 0.240452 0.245203 0.250632 0.263923 0.280066 0.284726 0.291135 0.300827 0.301276 0.303345 0.322560 0.327112 0.344685 0.348406 0.359418 0.361600 0.361644 0.374620 0.377135 0.385679 0.392763 0.393157 0.396988 0.410228 0.411539 0.424061 0.429403 0.432294 0.437690 0.462490 0.480196 0.483437 0.509335 0.514058 0.515190 0.524572 0.529051 0.558393 0.562351 0.563813 0.583449 0.605265 0.626884 0.639015 0.645478 0.653255 0.655538 0.701546 0.712064 0.736975 0.763705 0.779640 0.796104 0.818564 0.844479 0.878430 0.891974 0.903868 0.935642 0.952256 0.968303 0.977749 0.987092 1.014784 1.039164 1.047519 1.064245 1.067026 1.071731 1.085402 1.097949 1.123218 1.154411 1.172595 1.214639 1.253700 1.269949 1.286195 1.334171 1.357667 1.431676 1.436578 1.494610 1.527751 1.733923 22.299818 22.354535 22.468821 22.554941 22.591717 22.597495 22.628434 22.636429 22.669829 22.705104 22.724964 22.792428 31.409297 31.517303 31.548319 41.568752</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="186">29.117472 22.045230 22.047750 22.044034 15.956721 15.956954 15.956225 15.952587 15.956137 15.955457 15.953998 15.955899 15.955149 15.955722 15.956128 15.954261 1.920954 2.454719 2.095206 1.838801 1.644086 1.711528 1.505574 1.624997 1.618205 1.570718 1.653670 1.528484 1.542613 1.544051 1.656965 1.413290 1.530838 1.557493 1.102768 1.326451 1.244688 1.368396 1.081738 1.400467 1.029975 1.288904 1.483865 1.325504 1.363304 2.042699 1.301401 1.142396 1.453934 1.422130 1.426601 1.917006 1.707693 1.418728 1.157561 2.423597 1.543732 2.009188 1.687038 1.404415 1.650784 1.428131 2.031987 1.392745 1.128301 1.269469 1.409622 1.775713 1.104471 1.228893 1.456035 1.135137 1.270245 1.620861 1.309749 1.261622 1.026294 0.987455 1.879579 1.505803 1.586830 1.460711 1.373898 1.739444 1.329191 1.780748 1.340263 1.297435 1.695708 1.272004 1.351815 1.646617 2.000781 1.290858 1.713394 1.404208 1.363267 1.745030 1.955112 2.212274 1.466879 2.358489 2.067172 1.423960 1.945524 1.420935 1.858658 2.017965 2.250834 1.547879 1.891068 1.959482 1.457018 2.298409 2.351648 1.533533 2.747134 2.303574 2.317346 1.999048 2.068594 1.753723 3.039136 1.726685 2.442902 2.234977 2.151410 2.802929 2.865712 2.206204 2.179703 2.144091 2.497710 2.524202 2.464836 2.485798 2.671470 2.636636 2.897383 2.668373 2.909651 2.971401 2.871756 2.950571 2.918094 2.819707 2.909501 2.800532 2.699871 2.529396 2.763354 2.950384 2.532992 2.683029 2.693348 2.804646 2.764594 2.773607 2.578029 3.080335 2.645579 2.792605 3.110033 3.163641 2.869304 3.486280 3.294885 3.411565 3.771427 5.052509 57.412156 57.412409 57.414253 57.410073 57.405444 57.393165 57.391729 57.394882 57.395084 57.393834 57.387278 57.382142 80.090577 80.067412 80.053732 105.844123</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.002108990804D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT778.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-23T02:30:08.000+01:00</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 H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.230237 -0.501906 -0.408706 -0.066309 0.309541 0.301942 -0.041218 0.377808 0.191717 -0.460913 -0.331476 -0.408050 -0.856087 -0.254286 -0.249791 -0.799863 0.359506 0.292708 0.307183 0.231539 0.233605 0.233602 0.242640 0.328562 0.228981 0.227456 0.241562 0.241531 0.258959</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-9.96551 -9.94284 -9.94042 -9.92350 -9.91111 -9.91050 -9.89680 -9.89649 -9.89391 -9.89302 -9.88771 -0.97808 -0.94295 -0.85719 -0.77907 -0.76071 -0.73769 -0.69554 -0.67199 -0.65935 -0.62268 -0.60217 -0.56449 -0.54951 -0.52686 -0.50202 -0.48056 -0.46817 -0.44150 -0.42093 -0.41881 -0.40442 -0.39536 -0.38890 -0.38005 -0.37669 -0.37260 -0.36032 -0.35826 -0.35600 -0.34540 -0.34348 -0.31069 -0.30286 -0.29335 -0.26372 -0.26284 -0.23979 -0.22984 -0.21128 -0.20197 -0.18382</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.07110 -0.02943 -0.02472 -0.00378 0.03751 0.06587 0.06621 0.08089 0.10316 0.11264 0.11516 0.11943 0.13163 0.13845 0.14567 0.14682 0.15058 0.15476 0.16018 0.16085 0.17831 0.17940 0.18561 0.19849 0.20625 0.22642 0.22901 0.23103 0.24045 0.24520 0.25063 0.26392 0.28007 0.28473 0.29113 0.30083 0.30128 0.30335 0.32256 0.32711 0.34469 0.34841 0.35942 0.36160 0.36164 0.37462 0.37714 0.38568 0.39276 0.39316 0.39699 0.41023 0.41154 0.42406 0.42940 0.43229 0.43769 0.46249 0.48020 0.48344 0.50933 0.51406 0.51519 0.52457 0.52905 0.55839 0.56235 0.56381 0.58345 0.60527 0.62688 0.63902 0.64548 0.65326 0.65554 0.70155 0.71206 0.73698 0.76370 0.77964 0.79610 0.81856 0.84448 0.87843 0.89197 0.90387 0.93564 0.95226 0.96830 0.97775 0.98709 1.01478 1.03916 1.04752 1.06425 1.06703 1.07173 1.08540 1.09795 1.12322 1.15441 1.17259 1.21464 1.25370 1.26995 1.28620 1.33417 1.35767 1.43168 1.43658 1.49461 1.52775 1.73392 22.29982 22.35453 22.46882 22.55494 22.59172 22.59749 22.62843 22.63643 22.66983 22.70510 22.72496 22.79243 31.40930 31.51730 31.54832 41.56875</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="186">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="186">-18.73274 -14.08611 -14.03988 -14.03064 -10.00439 -9.96551 -9.94284 -9.94042 -9.92350 -9.91111 -9.91050 -9.89680 -9.89649 -9.89391 -9.89302 -9.88771 -0.97808 -0.94295 -0.85719 -0.77907 -0.76071 -0.73769 -0.69554 -0.67199 -0.65935 -0.62268 -0.60217 -0.56449 -0.54951 -0.52686 -0.50202 -0.48056 -0.46817 -0.44150 -0.42093 -0.41881 -0.40442 -0.39536 -0.38890 -0.38005 -0.37669 -0.37260 -0.36032 -0.35826 -0.35600 -0.34540 -0.34348 -0.31069 -0.30286 -0.29335 -0.26372 -0.26284 -0.23979 -0.22984 -0.21128 -0.20197 -0.18382 -0.07110 -0.02943 -0.02472 -0.00378 0.03751 0.06587 0.06621 0.08089 0.10316 0.11264 0.11516 0.11943 0.13163 0.13845 0.14567 0.14682 0.15058 0.15476 0.16018 0.16085 0.17831 0.17940 0.18561 0.19849 0.20625 0.22642 0.22901 0.23103 0.24045 0.24520 0.25063 0.26392 0.28007 0.28473 0.29113 0.30083 0.30128 0.30335 0.32256 0.32711 0.34469 0.34841 0.35942 0.36160 0.36164 0.37462 0.37714 0.38568 0.39276 0.39316 0.39699 0.41023 0.41154 0.42406 0.42940 0.43229 0.43769 0.46249 0.48020 0.48344 0.50933 0.51406 0.51519 0.52457 0.52905 0.55839 0.56235 0.56381 0.58345 0.60527 0.62688 0.63902 0.64548 0.65326 0.65554 0.70155 0.71206 0.73698 0.76370 0.77964 0.79610 0.81856 0.84448 0.87843 0.89197 0.90387 0.93564 0.95226 0.96830 0.97775 0.98709 1.01478 1.03916 1.04752 1.06425 1.06703 1.07173 1.08540 1.09795 1.12322 1.15441 1.17259 1.21464 1.25370 1.26995 1.28620 1.33417 1.35767 1.43168 1.43658 1.49461 1.52775 1.73392 22.29982 22.35453 22.46882 22.55494 22.59172 22.59749 22.62843 22.63643 22.66983 22.70510 22.72496 22.79243 31.40930 31.51730 31.54832 41.56875</array>
                        <matrix cols="186"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">1.13252 0.85919 0.97268 0.86449 1.32068 1.02930 1.02643 0.44599 0.21981 0.38883 1.15912 0.83111 0.82061 0.76644 0.97324 1.00606 1.14769 0.11641 0.18876 0.47816 1.15925 0.83104 0.83854 0.74474 0.92439 1.01313 1.13783 0.13646 0.20530 0.43528 1.15996 0.83007 0.89718 0.81601 0.86921 1.04814 0.92640 0.05549 0.18418 0.31024 1.17438 0.81399 0.76165 0.35455 0.80594 0.95386 0.81424 -0.07671 -0.12890 0.20358 1.17436 0.81398 0.75127 0.39333 0.91749 0.88156 0.78915 -0.08524 -0.13365 0.22205 1.17436 0.81393 0.76733 0.42756 0.92977 0.83759 0.82510 -0.01270 -0.03138 0.24710 1.17441 0.81417 0.76518 0.29951 0.91577 0.82042 0.81874 -0.12262 -0.07993 0.21272 1.17448 0.81399 0.78646 0.23361 0.88985 0.85844 0.75543 0.11283 0.05952 0.16223 1.17430 0.81414 0.74696 0.55394 0.87803 0.95534 0.81211 0.05977 0.20894 0.25095 1.17435 0.81407 0.75201 0.54814 0.93506 0.92884 0.76227 0.04228 0.14721 0.24260 1.17440 0.81407 0.75329 0.53890 0.91398 0.93043 0.76596 0.07386 0.16323 0.25803 1.17419 0.81429 0.72063 0.74366 0.92974 0.88156 0.92111 0.26401 0.17524 0.21808 1.17441 0.81412 0.75391 0.53974 0.91720 0.93385 0.75385 -0.00252 0.09989 0.25115 1.17440 0.81417 0.75349 0.52176 0.93505 0.90800 0.76582 0.14606 -0.01957 0.25241 1.17416 0.81437 0.72204 0.71542 0.86353 0.94775 0.93383 0.14750 0.25812 0.20949 0.48747 0.13183 0.50742 0.20803 0.50609 0.18885 0.51706 0.25778 0.50738 0.25956 0.50738 0.25954 0.51067 0.25156 0.49155 0.17950 0.51603 0.25892 0.51611 0.25969 0.50652 0.25216 0.50652 0.25221 0.50721 0.23450</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 H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.259911 -0.487601 -0.425967 -0.096889 0.323416 0.275702 0.021338 0.381634 0.153145 -0.454483 -0.346829 -0.386134 -0.842510 -0.235606 -0.251578 -0.786211 0.380701 0.284555 0.305065 0.225162 0.233064 0.233083 0.237768 0.328945 0.225050 0.224206 0.241317 0.241272 0.258295</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.76741352e+00 1.66503078e+00 -4.62456743e-03</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">4.4923 4.2321 -0.0118</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1718</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.1894 -90.0277 -98.9132</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9924 0.0121 -0.0204</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.8540 -6.9843 -15.8697 4.9924 0.0121 -0.0204</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">125.6662 20.0094 -0.7334 2.9679 23.4763 -0.1828 10.1067 0.8086 -0.2764 0.0727</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4726.9754 -948.8447 -116.9030 94.1699 -0.6967 22.1925 1.4161 -1.2514 1.6474 -949.3304 -1059.6729 -191.0137 -0.2530 -0.4295 -5.2803</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">-703.6571198</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.991E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.435E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.9914135,-5.1926586,-11.7987549,3.7117238,0.0089636,-0.0151523</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H13N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.7674135 1.6650308 -0.0046246</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="0.42633944"
                        y3="-2.11447524"
                        z3="0.0097127">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000248867 0.000447958 0.000025308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000766527 -0.000370132 0.000032395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000977162 -0.000512740 -0.000002523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000771612 0.000673781 0.000011965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000324395 0.000139046 0.000001288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000052979 -0.000107416 0.000002690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000272714 -0.001906885 0.000013857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000038314 0.000813122 -0.000001673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000534210 0.000733143 -0.000075944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000327670 0.000267603 0.000010271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000717059 -0.000239965 -0.000000762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000099044 -0.000065643 -0.000001898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000074739 0.000033805 0.000000609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000247795 0.000186361 0.000000609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000290422 0.000090561 0.000000006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000074226 -0.000255294 0.000001784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000077149 0.000082652 -0.000007362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000200110 0.000373321 -0.000003348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000115546 0.000079821 -0.000001271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000036241 -0.000176203 0.000000753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000180538 -0.000034492 -0.000134570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000180830 -0.000031537 0.000133255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000250105 -0.000033422 0.000000065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000260500 -0.000237226 -0.000004263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000025891 0.000140662 -0.000000789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000124270 -0.000012167 0.000000214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000055793 -0.000098994 0.000097772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000055871 -0.000099741 -0.000097049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000066652 0.000120020 -0.000001389</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.43208327"
                        y3="0.09770657"
                        z3="0.00206252"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.47296268"
                        y3="1.29632547"
                        z3="0.00007788"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.10248239"
                        y3="1.1272053"
                        z3="0.00012764"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.83810082"
                        y3="-0.09319299"
                        z3="0.00204836"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.66415593"
                        y3="1.07769808"
                        z3="-0.00286084"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.94421516"
                        y3="-0.23653766"
                        z3="0.00432993"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.18038285"
                        y3="0.09502486"
                        z3="0.00397288"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.58517079"
                        y3="-0.85391025"
                        z3="0.00590901"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.2029122"
                        y3="-0.91273358"
                        z3="0.00674578"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.42471021"
                        y3="-1.38730519"
                        z3="0.00675871"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.0669557"
                        y3="0.90759185"
                        z3="-0.00283316"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.0533789"
                        y3="2.47016508"
                        z3="-0.00796261"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.82935546"
                        y3="-1.51977787"
                        z3="0.00659875"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.65952323"
                        y3="-0.37676584"
                        z3="0.00182541"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.68147772"
                        y3="0.04311983"
                        z3="0.00456002"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.08680129"
                        y3="1.06481416"
                        z3="-0.00075322"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.35064513"
                        y3="-1.98953914"
                        z3="0.01015232"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.77385693"
                        y3="-2.26370651"
                        z3="0.0104519"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.70433881"
                        y3="1.80055274"
                        z3="-0.00655618"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.42275379"
                        y3="2.65351524"
                        z3="0.88536641"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.42128814"
                        y3="2.64631249"
                        z3="-0.90169469"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.8442449"
                        y3="3.23875949"
                        z3="-0.01168398"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.85251271"
                        y3="2.24210068"
                        z3="-0.00259263"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.27090158"
                        y3="-2.52279342"
                        z3="0.0102679"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.75020541"
                        y3="-0.47944209"
                        z3="0.00171106"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.11239787"
                        y3="0.52884475"
                        z3="-0.89122523"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.11191789"
                        y3="0.53548545"
                        z3="0.89694254"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.01703653"
                        y3="-1.00594125"
                        z3="0.00853983"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.14789999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13N3O/c1-8-5-3-4-6-10(8)13-12(16)11-7-9(2)14-15-11/h3-7,13-14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,15,14,12,11,10,6,8,5,7,9,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:29O1NNN2C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;s3;s2;s5;s4;s3;s1s2s7;s7s8;s5;s6;s6;s11;s12s14;s8;s2;s10;s11;s12;s13;s13;s13;s3;s14;s15;s16;s16;s16;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216044</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H13N3O)]</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="0.42634"
                        y3="-2.11448"
                        z3="0.00971"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.43208"
                        y3="0.09771"
                        z3="0.00206"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.47296"
                        y3="1.29633"
                        z3="0.00008"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.10248"
                        y3="1.12721"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.8381"
                        y3="-0.09319"
                        z3="0.00205"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.66416"
                        y3="1.0777"
                        z3="-0.00286"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.94422"
                        y3="-0.23654"
                        z3="0.00433"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.18038"
                        y3="0.09503"
                        z3="0.00397"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.58517"
                        y3="-0.85391"
                        z3="0.00591"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.20291"
                        y3="-0.91273"
                        z3="0.00675"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.42471"
                        y3="-1.38731"
                        z3="0.00676"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.06696"
                        y3="0.90759"
                        z3="-0.00283"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.05338"
                        y3="2.47017"
                        z3="-0.00796"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.82936"
                        y3="-1.51978"
                        z3="0.0066"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.65952"
                        y3="-0.37677"
                        z3="0.00183"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.68148"
                        y3="0.04312"
                        z3="0.00456"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.0868"
                        y3="1.06481"
                        z3="-0.00075"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.35065"
                        y3="-1.98954"
                        z3="0.01015"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.77386"
                        y3="-2.26371"
                        z3="0.01045"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.70434"
                        y3="1.80055"
                        z3="-0.00656"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.42275"
                        y3="2.65352"
                        z3="0.88537"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.42129"
                        y3="2.64631"
                        z3="-0.9017"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.84425"
                        y3="3.23876"
                        z3="-0.01168"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.85251"
                        y3="2.2421"
                        z3="-0.00259"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.2709"
                        y3="-2.52279"
                        z3="0.01027"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.75021"
                        y3="-0.47944"
                        z3="0.00171"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.1124"
                        y3="0.52885"
                        z3="-0.89123"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.11192"
                        y3="0.53549"
                        z3="0.89694"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.01704"
                        y3="-1.00594"
                        z3="0.00854"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <formula concise="C12H13N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.14789999999994</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/C12H13N3O/c1-8-5-3-4-6-10(8)13-12(16)11-7-9(2)14-15-11/h3-7,13-14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,15,14,12,11,10,6,8,5,7,9,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:29O1NNN2C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;s3;s2;s5;s4;s3;s1s2s7;s7s8;s5;s6;s6;s11;s12s14;s8;s2;s10;s11;s12;s13;s13;s13;s3;s14;s15;s16;s16;s16;/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-19625.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=000216044-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">000216044</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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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">0.001904 0.000344 0.015469 0.002617</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.241954e-05</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">999.7539939071</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">436</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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="0.426339"
                                 y3="-2.114475"
                                 z3="0.009713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.432083"
                                 y3="0.097707"
                                 z3="0.002063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.472963"
                                 y3="1.296325"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.102482"
                                 y3="1.127205"
                                 z3="0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.838101"
                                 y3="-0.093193"
                                 z3="0.002048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.664156"
                                 y3="1.077698"
                                 z3="-0.002861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.944215"
                                 y3="-0.236538"
                                 z3="0.00433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.180383"
                                 y3="0.095025"
                                 z3="0.003973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.585171"
                                 y3="-0.85391"
                                 z3="0.005909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.202912"
                                 y3="-0.912734"
                                 z3="0.006746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.42471"
                                 y3="-1.387305"
                                 z3="0.006759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.066956"
                                 y3="0.907592"
                                 z3="-0.002833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.053379"
                                 y3="2.470165"
                                 z3="-0.007963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.829355"
                                 y3="-1.519778"
                                 z3="0.006599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.659523"
                                 y3="-0.376766"
                                 z3="0.001825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.681478"
                                 y3="0.04312"
                                 z3="0.00456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.086801"
                                 y3="1.064814"
                                 z3="-0.000753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.350645"
                                 y3="-1.989539"
                                 z3="0.010152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.773857"
                                 y3="-2.263707"
                                 z3="0.010452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.704339"
                                 y3="1.800553"
                                 z3="-0.006556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.422754"
                                 y3="2.653515"
                                 z3="0.885366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.421288"
                                 y3="2.646312"
                                 z3="-0.901695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.844245"
                                 y3="3.238759"
                                 z3="-0.011684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.852513"
                                 y3="2.242101"
                                 z3="-0.002593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.270902"
                                 y3="-2.522793"
                                 z3="0.010268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.750205"
                                 y3="-0.479442"
                                 z3="0.001711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.112398"
                                 y3="0.528845"
                                 z3="-0.891225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.111918"
                                 y3="0.535485"
                                 z3="0.896943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.017037"
                                 y3="-1.005941"
                                 z3="0.00854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H13N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.14789999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N3O/c1-8-5-3-4-6-10(8)13-12(16)11-7-9(2)14-15-11/h3-7,13-14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,15,14,12,11,10,6,8,5,7,9,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:29O1NNN2C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;s3;s2;s5;s4;s3;s1s2s7;s7s8;s5;s6;s6;s11;s12s14;s8;s2;s10;s11;s12;s13;s13;s13;s3;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.372909 0.000000 4.573354 4.084859 0.000000 3.649389 2.735670 1.380876 0.000000 3.035346 1.418918 5.489824 4.125236 0.000000 4.443117 2.437736 6.141013 4.766896 1.432961 0.000000 2.414668 2.399691 2.164892 1.372902 3.785032 4.792113 0.000000 4.356004 4.612467 1.394123 2.320147 6.021427 6.914724 2.260615 0.000000 1.270538 1.392981 3.600401 2.495412 2.539873 3.780121 1.492699 3.718337 0.000000 3.025483 3.772824 2.225514 2.317831 5.107199 6.195514 1.428833 1.403936 2.618402 0.000000 2.942323 2.485125 6.479542 5.178636 1.420865 2.476624 4.517939 6.769384 3.056778 5.647597 0.000000 5.415048 3.724009 7.549934 6.173346 2.443233 1.413076 6.119090 8.287274 4.974460 7.494308 2.821988 0.000000 5.212316 2.873545 5.649639 4.367469 2.572401 1.520539 4.827748 6.670924 4.244009 6.250825 3.875329 2.548755 0.000000 4.297046 3.762677 7.826514 6.495633 2.449542 2.846868 5.914459 8.170893 4.464462 7.058419 1.410878 2.438989 4.367373 0.000000 5.374541 4.253983 8.302805 6.927239 2.835637 2.469206 6.605227 8.852487 5.266355 7.880683 2.452673 1.414473 3.859676 1.412685 0.000000 5.680821 6.113805 2.539307 3.739582 7.520815 8.409519 3.747712 1.501992 5.174651 2.656492 8.231428 9.786692 8.106708 9.638392 10.349522 0.000000 3.220450 1.026900 3.567284 2.190172 2.099533 2.577388 2.412171 4.376000 2.033001 3.838354 3.388032 3.983260 2.417125 4.548283 4.794575 5.858065 0.000000 2.926974 4.320381 3.288155 3.357395 5.524426 6.751736 2.247463 2.243638 2.989568 1.086897 5.806671 7.963312 7.006623 7.195352 8.170918 3.092655 4.598394 0.000000 2.205251 2.716009 6.340588 5.150184 2.171481 3.458005 4.234798 6.404423 2.748192 5.156876 1.091652 3.913517 4.742153 2.185982 3.447853 7.804070 3.731667 5.131831 0.000000 6.453802 4.599123 8.192836 6.840048 3.435356 2.164458 6.953641 9.046945 5.918213 8.359828 3.919097 1.097110 2.734222 3.433711 2.177796 10.533465 4.675789 8.902126 5.010611 0.000000 5.188414 2.879897 5.156912 3.942151 2.914990 2.193906 4.523838 6.222368 4.136090 5.906513 4.254890 3.290737 1.108757 4.896972 4.521053 7.619717 2.256978 6.716345 5.006777 3.505976 0.000000 5.187435 2.879356 5.156486 3.941818 2.914682 2.193895 4.523087 6.221577 4.135357 5.905531 4.254669 3.290997 1.108749 4.896947 4.521229 7.618871 2.256920 6.715201 5.006456 3.506424 1.787076 0.000000 6.273300 3.960419 6.609108 5.378560 3.480577 2.168570 5.916696 7.696019 5.339583 7.335076 4.645085 2.632383 1.102823 4.859470 4.045669 9.104962 3.511361 8.106309 5.605654 2.351258 1.779844 1.779865 0.000000 5.542434 4.791264 1.019096 2.074996 6.151155 6.619880 3.128146 2.171975 4.501209 3.221033 7.250945 8.031121 5.910296 8.553532 8.905798 2.860189 4.111472 4.261316 7.208226 8.568238 5.365275 5.365142 6.770523 0.000000 4.714955 4.647969 8.634420 7.344563 3.438247 3.942758 6.622286 8.847442 5.134845 7.645273 2.167434 3.436467 5.463275 1.095909 2.180947 10.277831 5.511601 7.640179 2.510450 4.345051 5.972596 5.972573 5.935597 9.417763 0.000000 6.389295 5.349348 9.392560 8.015361 3.931125 3.456646 7.698254 9.947190 6.346435 8.963597 3.447196 2.181103 4.729355 2.184488 1.095504 11.443621 5.870168 9.225288 4.358328 2.508442 5.415081 5.415349 4.719089 9.980932 2.522636 0.000000 6.334832 6.619220 2.889648 4.151141 8.024668 8.838457 4.331464 2.173076 5.767764 3.368918 8.795466 10.225064 8.439715 10.190260 10.846748 1.106369 6.285720 3.844739 8.414534 10.927108 8.028014 7.825612 9.398866 2.971867 10.859931 11.938816 0.000000 6.335241 6.619396 2.889174 4.150902 8.024891 8.838728 4.331573 2.173069 5.767954 3.369288 8.795656 10.225338 8.440019 10.190472 10.846999 1.106368 6.285711 3.845357 8.414677 10.927402 7.826715 8.027446 9.399263 2.970962 10.860120 11.939074 1.788180 0.000000 5.699540 6.542876 3.431153 4.458040 7.907992 8.927754 4.144862 2.141365 5.433994 2.815669 8.450357 10.263949 8.787218 9.859790 10.695085 1.101428 6.445537 2.842026 7.891768 11.082623 8.337322 8.336436 9.825488 3.903212 10.399160 11.779017 1.781639 1.781644 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H13N3O</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="-0.338139"
                                 y3="-2.140591"
                                 z3="0.000563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.491877"
                                 y3="0.082418"
                                 z3="-0.000129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.428202"
                                 y3="1.230918"
                                 z3="-0.000686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.055667"
                                 y3="1.079367"
                                 z3="-0.000748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.900225"
                                 y3="-0.090456"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.711214"
                                 y3="1.09093"
                                 z3="0.00026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.879945"
                                 y3="-0.282243"
                                 z3="-0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.120177"
                                 y3="0.020649"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.513105"
                                 y3="-0.882159"
                                 z3="-0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.129877"
                                 y3="-0.974511"
                                 z3="0.000467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.503362"
                                 y3="-1.376957"
                                 z3="-0.000388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.116078"
                                 y3="0.938807"
                                 z3="0.000209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.082652"
                                 y3="2.475469"
                                 z3="0.000632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.909588"
                                 y3="-1.491425"
                                 z3="-0.000388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.725048"
                                 y3="-0.337864"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.620484"
                                 y3="-0.050481"
                                 z3="0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.134235"
                                 y3="1.045027"
                                 z3="-0.000634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.263805"
                                 y3="-2.053125"
                                 z3="0.000999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.863788"
                                 y3="-2.261631"
                                 z3="-0.000636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.741971"
                                 y3="1.839867"
                                 z3="0.000432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.449366"
                                 y3="2.647508"
                                 z3="-0.893064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.44872"
                                 y3="2.646722"
                                 z3="0.894011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.863608"
                                 y3="3.254138"
                                 z3="0.001232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.819836"
                                 y3="2.171758"
                                 z3="-0.001243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.363947"
                                 y3="-2.488709"
                                 z3="-0.000651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.816956"
                                 y3="-0.42656"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.057226"
                                 y3="0.432907"
                                 z3="0.894566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.057559"
                                 y3="0.433114"
                                 z3="-0.893614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.942578"
                                 y3="-1.103761"
                                 z3="0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H13N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.14789999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N3O/c1-8-5-3-4-6-10(8)13-12(16)11-7-9(2)14-15-11/h3-7,13-14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,15,14,12,11,10,6,8,5,7,9,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:29O1NNN2C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;s3;s2;s5;s4;s3;s1s2s7;s7s8;s5;s6;s6;s11;s12s14;s8;s2;s10;s11;s12;s13;s13;s13;s3;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5020509 0.2385561 0.2064027</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6624 LenP2D= 21966.</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= 186 RedAO= T EigKep= 6.86D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 181 181 181 181 181 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">-703.342247443514</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.763830465515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.578416977999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.335350384295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.571519918780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.633602780158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.298252395863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.646186150223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012583370065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.655893159637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009707009414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.656889665074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000996505437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657065976427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176311353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657117485248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051508821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657134639941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017154693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657136978389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002338448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119497049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017481340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119512427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119698208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119745578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119763622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119765444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119765484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-703.657119765527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-703.657119766</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">7.002108943851e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.638347298952e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.234725290894e+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=154626580.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124936 IEndB=      124936 NGot=   939524096 MDV=   788167025</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167025 LenY=   788131988</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=  17391 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= 939523616 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=154510338.</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= 17391 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= 8.17D-15 1.11D-09 XBig12= 5.13D+02 1.32D+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= 8.17D-15 1.11D-09 XBig12= 1.63D+02 2.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 8.17D-15 1.11D-09 XBig12= 8.19D-01 7.91D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 8.17D-15 1.11D-09 XBig12= 4.43D-04 2.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 8.17D-15 1.11D-09 XBig12= 5.03D-08 2.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.17D-15 1.11D-09 XBig12= 8.06D-12 2.77D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.17D-15 1.11D-09 XBig12= 1.36D-15 3.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 425 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 162.04 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">257.902 -2.458 157.737 -0.005 -0.005 70.468</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">416.741 3.926 354.914 -0.009 -0.032 107.760</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">PT1444.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-23T02:36:22.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.73274 -14.08612 -14.03988 -14.03064 -10.00439 -9.96551 -9.94284 -9.94042 -9.92350 -9.91111 -9.91050 -9.89680 -9.89649 -9.89391 -9.89302 -9.88771 -0.97808 -0.94295 -0.85719 -0.77907 -0.76071 -0.73769 -0.69554 -0.67199 -0.65935 -0.62268 -0.60217 -0.56449 -0.54951 -0.52686 -0.50202 -0.48056 -0.46817 -0.44150 -0.42093 -0.41881 -0.40442 -0.39536 -0.38890 -0.38005 -0.37669 -0.37260 -0.36032 -0.35826 -0.35600 -0.34540 -0.34348 -0.31069 -0.30286 -0.29335 -0.26372 -0.26284 -0.23979 -0.22984 -0.21128 -0.20197 -0.18382</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.07110 -0.02943 -0.02472 -0.00378 0.03751 0.06587 0.06621 0.08089 0.10316 0.11264 0.11516 0.11943 0.13163 0.13845 0.14567 0.14682 0.15058 0.15476 0.16018 0.16085 0.17831 0.17940 0.18562 0.19849 0.20625 0.22642 0.22901 0.23103 0.24045 0.24521 0.25064 0.26392 0.28007 0.28473 0.29114 0.30083 0.30128 0.30334 0.32256 0.32712 0.34469 0.34841 0.35942 0.36160 0.36164 0.37462 0.37714 0.38568 0.39276 0.39316 0.39699 0.41023 0.41154 0.42405 0.42941 0.43230 0.43769 0.46249 0.48019 0.48344 0.50933 0.51406 0.51519 0.52457 0.52905 0.55839 0.56236 0.56381 0.58344 0.60527 0.62688 0.63901 0.64548 0.65325 0.65554 0.70154 0.71206 0.73697 0.76370 0.77964 0.79610 0.81856 0.84448 0.87843 0.89197 0.90387 0.93564 0.95226 0.96831 0.97775 0.98710 1.01479 1.03916 1.04752 1.06424 1.06703 1.07173 1.08540 1.09795 1.12323 1.15441 1.17260 1.21465 1.25370 1.26995 1.28620 1.33417 1.35767 1.43168 1.43658 1.49461 1.52775 1.73393 22.29982 22.35454 22.46882 22.55494 22.59172 22.59749 22.62844 22.63643 22.66983 22.70510 22.72496 22.79243 31.40930 31.51730 31.54832 41.56875</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 H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.259924 -0.487576 -0.425971 -0.096893 0.323394 0.275703 0.021366 0.381618 0.153161 -0.454499 -0.346859 -0.386126 -0.842497 -0.235606 -0.251574 -0.786205 0.380692 0.284560 0.305065 0.225162 0.233065 0.233083 0.237770 0.328946 0.225051 0.224205 0.241318 0.241273 0.258299</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.259924 -0.106884 -0.097024 -0.096893 0.323394 0.275703 0.021366 0.381618 0.153161 -0.169939 -0.041794 -0.160965 -0.138579 -0.010556 -0.027369 -0.045316</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.78857332e+00 1.64226280e+00 -5.67333999e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.57901815e+02 -2.45781618e+00 1.57737458e+02 -4.63521163e-03 -4.88386563e-03 7.04684964e+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">-3.3336 -0.0011 -0.0009 -0.0008 8.8637 10.8412 38.1621 44.7027 65.9871</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">37.9877 44.6297 65.8602 71.9525 94.7676 149.5872 185.9353 190.0082 190.8724 225.8855 276.7192 285.3111 317.7465 350.8878 418.8548 446.0064 482.3132 536.5764 542.9183 588.5895 603.1118 624.7295 658.4083 667.2534 725.2435 748.0207 754.8326 763.6303 779.6259 830.8143 852.4554 861.5089 880.1900 952.3010 964.2214 975.5123 983.6422 994.0406 1008.6807 1043.8865 1045.5911 1047.9833 1081.0185 1119.9970 1142.7772 1172.6646 1192.8405 1201.5200 1275.1278 1286.2570 1299.6004 1369.4496 1378.8496 1397.7603 1399.5565 1410.6555 1440.0836 1445.1601 1470.7710 1472.0018 1479.4598 1482.4289 1489.7974 1530.7688 1570.7502 1592.9822 1617.4445 1622.9426 2955.9966 2980.1717 3026.1781 3054.5234 3082.8241 3106.8923 3118.0003 3133.1514 3157.1804 3189.6673 3247.9667 3467.1937 3594.5153</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">5.0751 4.3006 1.0355 4.5177 5.0837 4.0397 3.4044 4.6476 1.0696 5.0052 3.7648 4.8102 4.6881 3.6764 3.2625 2.9767 6.7442 5.9960 3.4121 6.4010 2.9000 4.3322 1.4827 4.5594 2.4570 2.2224 5.0596 1.4122 1.7105 4.7722 7.2456 1.4054 1.3072 1.3706 3.6001 1.6959 1.6053 1.3081 3.7439 1.5255 2.1014 1.4752 2.3810 1.6806 3.5678 1.0852 2.7136 2.4390 1.9777 2.5571 1.7630 3.3812 3.2504 1.7068 2.4273 1.2616 2.1643 2.6147 1.7116 1.0430 1.0437 1.2928 1.7552 2.3805 4.4767 6.5016 7.0521 3.5217 1.0392 1.0390 1.0978 1.0985 1.0959 1.0964 1.0870 1.0900 1.0984 1.0951 1.1000 1.0761 1.0822</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0043 0.0050 0.0026 0.0138 0.0269 0.0533 0.0693 0.0989 0.0230 0.1505 0.1699 0.2307 0.2789 0.2667 0.3372 0.3489 0.9244 1.0171 0.5926 1.3065 0.6215 0.9962 0.3787 1.1960 0.7614 0.7327 1.6985 0.4852 0.6126 1.9408 3.1022 0.6146 0.5967 0.7323 1.9721 0.9508 0.9151 0.7615 2.2443 0.9794 1.3536 0.9546 1.6394 1.2421 2.7452 0.8793 2.2749 2.0745 1.8946 2.4926 1.7544 3.7360 3.6410 1.9647 2.8013 1.4791 2.6446 3.2174 2.1815 1.3316 1.3459 1.6739 2.2953 3.2865 6.5077 9.7206 10.8700 5.4653 5.3501 5.4369 5.9230 6.0387 6.1363 6.2355 6.2264 6.3046 6.4507 6.5644 6.8373 7.6219 8.2380</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">3.2185 0.2164 0.0000 2.1338 3.8473 0.0304 0.3301 8.4907 0.7951 0.6200 3.8379 3.5699 1.0092 6.2601 0.1979 8.2479 4.4667 4.0576 1.7976 10.0475 24.3244 1.2652 71.9067 0.1595 21.6205 0.0343 11.7518 13.1189 147.8094 4.9677 21.7170 30.0739 3.2354 4.2316 15.8527 4.8036 3.9978 2.3150 11.7972 6.9240 18.4467 6.7872 4.4140 2.3548 30.4848 0.5665 41.7532 31.3121 13.7477 6.8893 42.8010 14.5245 31.0969 9.3108 75.3135 2.9820 21.3457 70.7984 67.6327 17.5629 13.4376 23.9686 41.6818 470.1225 37.3214 116.9443 18.9146 91.9096 27.2687 38.0114 21.0635 17.5114 21.2760 8.9660 9.7415 20.9845 35.1477 8.7383 2.3354 43.5542 65.4228</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 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="C"
                        id="a6"
                        x3="-2.664156"
                        y3="1.077698"
                        z3="-0.002861"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.944215"
                        y3="-0.236538"
                        z3="0.00433"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.180383"
                        y3="0.095025"
                        z3="0.003973"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.585171"
                        y3="-0.85391"
                        z3="0.005909"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.202912"
                        y3="-0.912734"
                        z3="0.006746"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.42471"
                        y3="-1.387305"
                        z3="0.006759"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.066956"
                        y3="0.907592"
                        z3="-0.002833"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.053379"
                        y3="2.470165"
                        z3="-0.007963"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.829355"
                        y3="-1.519778"
                        z3="0.006599"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.659523"
                        y3="-0.376766"
                        z3="0.001825"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.681478"
                        y3="0.04312"
                        z3="0.00456"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.086801"
                        y3="1.064814"
                        z3="-0.000753"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.350645"
                        y3="-1.989539"
                        z3="0.010152"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.773857"
                        y3="-2.263707"
                        z3="0.010452"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.704339"
                        y3="1.800553"
                        z3="-0.006556"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.422754"
                        y3="2.653515"
                        z3="0.885366"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.421288"
                        y3="2.646312"
                        z3="-0.901695"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.844245"
                        y3="3.238759"
                        z3="-0.011684"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.852513"
                        y3="2.242101"
                        z3="-0.002593"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.270902"
                        y3="-2.522793"
                        z3="0.010268"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.750205"
                        y3="-0.479442"
                        z3="0.001711"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.112398"
                        y3="0.528845"
                        z3="-0.891225"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.111918"
                        y3="0.535485"
                        z3="0.896943"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.017037"
                        y3="-1.005941"
                        z3="0.00854"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.14789999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13N3O/c1-8-5-3-4-6-10(8)13-12(16)11-7-9(2)14-15-11/h3-7,13-14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,15,14,12,11,10,6,8,5,7,9,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:29O1NNN2C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;s3;s2;s5;s4;s3;s1s2s7;s7s8;s5;s6;s6;s11;s12s14;s8;s2;s10;s11;s12;s13;s13;s13;s3;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
