<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259858</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.24174"
                        y3="2.93926"
                        z3="0.07854"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.43637"
                        y3="0.84682"
                        z3="-0.00145"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.5538"
                        y3="-1.29802"
                        z3="-0.19282"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.99311"
                        y3="-1.55024"
                        z3="-0.0487"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.42321"
                        y3="0.27292"
                        z3="0.10521"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.57962"
                        y3="-3.41155"
                        z3="-0.40473"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.21404"
                        y3="2.67821"
                        z3="-0.98135"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.80035"
                        y3="0.3886"
                        z3="0.00903"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.69457"
                        y3="0.07045"
                        z3="-0.11924"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.99925"
                        y3="0.69495"
                        z3="-0.15963"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.51519"
                        y3="-0.31435"
                        z3="0.03846"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.7125"
                        y3="1.13736"
                        z3="0.78055"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.24514"
                        y3="-0.70702"
                        z3="-0.74693"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.05951"
                        y3="0.78261"
                        z3="0.7892"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.59724"
                        y3="-1.05219"
                        z3="-0.72412"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.11585"
                        y3="-0.18242"
                        z3="-0.02712"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.70991"
                        y3="-2.0502"
                        z3="-0.21227"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0918"
                        y3="2.14203"
                        z3="-0.32471"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.95868"
                        y3="-0.69909"
                        z3="0.06609"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.29827"
                        y3="1.87205"
                        z3="0.16849"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.37174"
                        y3="1.98654"
                        z3="1.3718"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.54248"
                        y3="-1.29289"
                        z3="-1.3430"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.76192"
                        y3="1.36132"
                        z3="1.38708"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.93832"
                        y3="-1.90529"
                        z3="-1.30865"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.28103"
                        y3="-1.17462"
                        z3="-0.86967"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.61718"
                        y3="0.16442"
                        z3="0.22869"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.15392"
                        y3="-1.41465"
                        z3="0.87876"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.14206"
                        y3="-0.41154"
                        z3="0.31436"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.58907"
                        y3="1.20035"
                        z3="0.47253"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.66396"
                        y3="-3.83194"
                        z3="-0.33751"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.37967"
                        y3="-4.00825"
                        z3="-0.25396"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.75991"
                        y3="2.11691"
                        z3="-1.61745"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.19729"
                        y3="3.66837"
                        z3="-1.19239"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
               </bondArray>
               <formula concise="C12H14N6O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.1679999999999</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/C12H14N6O/c1-6-2-4-7(5-3-6)16-11-8(10(14)19)9(13)17-12(15)18-11/h2-5,16H,13-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,15,12,13,11,8,10,16,18,9,17,5,7,6,2,4,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.1/rA:33O1NN2N2NNNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s9;;s8;s8;s11s12;s11s13;s4s5s10;s3s4s6;s1s7s10;s11;s2;s12;s13;s14;s15;s19;s19;s19;s5;s5;s6;s6;s7;s7;/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-13537.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=000259858.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000259858</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 2 2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 15 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">18 8 9 20 9 17 16 17 16 28 29 17 30 31 18 32 33 12 13 10 16 18 14 15 19 14 21 15 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2332 1.4389 1.3768 1.0484 1.3777 1.3794 1.3735 1.3868 1.3907 1.0144 1.0112 1.381 1.0098 1.0094 1.4064 1.0088 1.0125 1.4099 1.4035 1.447 1.4262 1.4594 1.4052 1.4031 1.4941 1.393 1.0894 1.3956 1.0919 1.0889 1.0889 1.098 1.098 1.1003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">8 8 9 9 16 16 16 28 17 17 30 18 18 32 2 2 12 2 2 3 9 9 16 14 14 15 8 8 14 8 8 15 11 11 12 11 11 13 4 4 5 3 3 4 1 1 7 11 11 11 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">9 20 20 17 17 28 29 29 30 31 31 32 33 33 12 13 13 3 10 10 16 18 18 15 19 19 14 21 21 15 22 22 12 23 23 13 24 24 5 10 10 4 6 6 7 10 10 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">126.8472 115.7919 117.2012 117.1792 116.3312 117.7024 119.2774 115.3229 119.1204 119.1524 117.5594 120.9333 117.1884 114.9378 116.6232 123.0309 120.2842 118.7351 119.9767 121.2879 115.9646 119.2267 124.8085 119.2581 120.2933 120.4446 119.5878 120.5695 119.8422 119.4263 120.5945 119.9773 120.602 119.9363 119.4614 120.8409 119.9216 119.2374 114.3038 122.7656 122.9163 125.2569 117.4141 117.3285 117.1442 124.0773 118.7784 112.2948 112.3095 110.6435 106.9008 107.2007 107.1966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">9 9 20 20 8 8 20 20 17 17 9 9 17 17 16 16 28 28 29 29 30 30 31 31 32 32 33 33 2 2 13 13 2 2 12 12 2 2 3 3 9 9 18 18 9 9 16 16 15 15 19 19 14 14 19 19 14 14 14 15 15 15 8 8 21 21 8 8 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">8 8 8 8 9 9 9 9 9 9 17 17 16 16 17 17 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 12 13 13 13 13 10 10 10 10 16 16 16 16 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 19 19 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">12 13 12 13 3 10 3 10 2 10 4 6 5 10 3 6 4 10 4 10 3 4 3 4 1 10 1 10 14 21 14 21 15 22 15 22 16 18 16 18 4 5 4 5 1 7 1 7 12 23 12 23 13 24 13 24 25 26 27 25 26 27 11 23 11 23 11 24 11 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-148.3437 34.5102 26.9019 -150.2441 2.3595 -177.8197 -172.8274 6.9934 175.4148 -4.4036 -5.856 174.4183 178.4711 -0.1859 8.1739 -172.1002 9.1075 -172.2378 157.1263 -24.219 12.2017 -167.5462 168.7153 -11.0326 157.3387 -22.7084 7.9727 -172.0745 -177.2761 2.9848 -0.0468 -179.786 177.3006 -3.2061 0.2553 179.7486 -168.5388 11.2922 11.2773 -168.8917 -8.9153 172.5427 171.2643 -7.2776 -30.1227 149.9279 149.6922 -30.2572 0.0359 179.8357 -179.2401 0.5596 0.177 -179.9001 179.4519 -0.6252 -150.7748 -30.2529 89.4885 29.9578 150.4798 -89.7789 -0.0995 -179.9002 179.6415 -0.1592 -0.3214 179.7552 -179.8179 0.2587</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">167</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10153 NPrTT= 52444 LenC2= 8853 LenP2D= 28683.</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= 218 RedAO= T EigKep= 6.81D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 167</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="93">0.00360 0.00734 0.01267 0.01511 0.01541 0.01571 0.01639 0.01664 0.01748 0.01789 0.01845 0.01886 0.01909 0.01944 0.01951 0.01965 0.02005 0.02062 0.02067 0.02081 0.02098 0.02100 0.02120 0.02160 0.02597 0.04079 0.05705 0.06487 0.07158 0.07230 0.13904 0.15619 0.15959 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16028 0.16052 0.16320 0.21956 0.22776 0.22967 0.23387 0.24034 0.24680 0.24963 0.24979 0.24994 0.24998 0.25132 0.25771 0.27323 0.32958 0.33543 0.33710 0.33898 0.33981 0.34751 0.34886 0.34931 0.34938 0.35873 0.38252 0.39752 0.40410 0.41216 0.41638 0.42594 0.44574 0.44875 0.45240 0.45443 0.45563 0.45795 0.45942 0.46045 0.46156 0.46334 0.46852 0.47129 0.47585 0.47664 0.48922 0.49338 0.50382 0.54724 0.75618 0.91288</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.13081905D-07.</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">0.00110613 0.00000108 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000079 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="157">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="157">2.44085 2.68048 2.59472 1.97832 2.58812 2.57983 2.58076 2.59056 2.62987 1.92854 1.92717 2.59692 1.92010 1.92023 2.63850 1.93008 1.92866 2.69109 2.68520 2.76470 2.71587 2.78433 2.68230 2.67866 2.87076 2.65918 2.07329 2.66658 2.05977 2.07303 2.07420 2.08748 2.08772 2.09389 2.29358 2.04340 1.94620 2.03877 2.02473 2.00366 2.09556 2.07668 2.08121 2.07863 2.12312 2.11262 2.01838 2.07980 2.02592 2.18584 2.07143 2.09586 2.06685 2.12043 2.00720 2.10387 2.17205 2.04924 2.11468 2.11909 2.10625 2.08377 2.09315 2.08909 2.07222 2.12188 2.11706 2.08582 2.08030 2.13329 2.07864 2.07126 1.99072 2.14687 2.14556 2.21480 2.03906 2.02895 2.06066 2.14746 2.07474 1.94622 1.94633 1.94228 1.88374 1.87093 1.87061 3.11052 -0.03126 -0.02787 3.11353 0.04517 -3.08661 -3.09949 0.05192 3.11599 -0.03573 -0.09695 3.07523 -3.10012 0.03386 0.09879 -3.07324 0.07162 -3.06237 2.72744 -0.40655 -0.00552 -3.11984 3.11386 -0.00046 2.79155 -0.32358 0.05297 -3.06216 3.13968 -0.00885 -0.00173 3.13292 3.14147 0.00167 -0.00032 -3.14012 -3.00500 0.14715 0.14656 -2.98448 -0.14635 2.98697 2.98422 -0.16565 -0.30192 2.81182 2.85127 -0.31818 0.00499 -3.13388 -3.11699 0.02732 -0.00715 3.13609 3.11478 -0.02517 -2.64498 -0.53776 1.55006 0.51701 2.62423 -1.57113 -0.00068 3.13820 -3.13530 0.00359 0.00490 -3.13833 -3.13853 0.00143</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="157">-0.00011 0.00000 -0.00003 0.00006 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00006 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="157">-0.00008 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00020 -0.00021 -0.00001 -0.00002 0.00019 0.00017 0.00000 -0.00002 0.00008 0.00010 -0.00012 -0.00015 -0.00016 -0.00009 0.00012 0.00014 0.00008 0.00002 -0.00002 -0.00009 0.00018 0.00016 -0.00025 -0.00027 0.00011 0.00040 -0.00003 0.00026 -0.00006 -0.00005 -0.00005 -0.00003 0.00004 0.00010 0.00003 0.00009 -0.00006 -0.00001 -0.00008 -0.00003 0.00007 0.00015 0.00002 0.00010 -0.00006 -0.00036 0.00000 -0.00031 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00014 -0.00014 -0.00015 -0.00016 -0.00016 -0.00016 0.00004 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00006 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="157">-0.00015 -0.00005 -0.00001 0.00010 0.00000 0.00002 0.00000 0.00001 0.00011 -0.00003 -0.00004 -0.00008 -0.00002 -0.00002 -0.00014 -0.00004 -0.00009 0.00002 -0.00002 -0.00012 -0.00018 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 0.00011 -0.00011 0.00000 -0.00005 -0.00005 -0.00015 -0.00001 -0.00015 -0.00002 -0.00005 0.00004 0.00024 0.00026 0.00014 -0.00009 0.00010 -0.00001 0.00008 -0.00004 -0.00004 0.00009 0.00005 -0.00014 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00005 0.00005 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00006 -0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00030 -0.00018 -0.00012 0.00004 0.00006 -0.00003 -0.00006 0.00002 -0.00002 -0.00128 -0.00144 -0.00085 -0.00101 0.00045 0.00088 0.00004 0.00047 0.00014 -0.00031 -0.00019 0.00028 -0.00019 -0.00030 0.00049 0.00002 -0.00026 -0.00014 -0.00097 -0.00086 0.00022 0.00064 -0.00110 -0.00068 0.00173 0.00176 0.00000 0.00003 -0.00002 -0.00018 0.00014 -0.00003 0.00001 -0.00016 -0.00016 -0.00033 0.00002 0.00019 0.00046 0.00063 -0.00014 -0.00026 -0.00031 -0.00044 -0.00036 -0.00038 -0.00018 -0.00020 0.00003 -0.00003 0.00006 0.00001 -0.00005 0.00007 -0.00008 0.00004 -0.00171 -0.00172 -0.00173 -0.00168 -0.00169 -0.00170 -0.00007 -0.00002 0.00009 0.00015 0.00011 -0.00001 0.00029 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="157">-0.00023 0.00000 -0.00001 0.00009 0.00001 0.00002 0.00000 0.00001 0.00012 -0.00003 -0.00005 -0.00007 -0.00002 -0.00002 -0.00015 -0.00005 -0.00011 0.00002 -0.00003 -0.00012 -0.00019 0.00006 -0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 -0.00006 -0.00003 -0.00003 0.00011 -0.00011 0.00000 -0.00005 -0.00005 -0.00014 -0.00003 -0.00019 -0.00001 -0.00004 0.00001 0.00023 0.00033 0.00013 -0.00009 0.00011 -0.00002 0.00004 -0.00001 -0.00004 0.00008 0.00010 -0.00018 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00005 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00028 -0.00012 -0.00016 0.00005 0.00007 -0.00004 -0.00008 0.00001 -0.00003 -0.00148 -0.00165 -0.00086 -0.00103 0.00064 0.00105 0.00004 0.00046 0.00022 -0.00021 -0.00031 0.00014 -0.00034 -0.00039 0.00061 0.00017 -0.00017 -0.00013 -0.00099 -0.00095 0.00040 0.00080 -0.00135 -0.00095 0.00183 0.00216 -0.00004 0.00029 -0.00008 -0.00023 0.00009 -0.00006 0.00005 -0.00006 -0.00013 -0.00024 -0.00004 0.00018 0.00038 0.00059 -0.00007 -0.00012 -0.00029 -0.00034 -0.00041 -0.00075 -0.00018 -0.00051 0.00002 -0.00001 0.00003 0.00000 -0.00006 0.00008 -0.00008 0.00007 -0.00185 -0.00187 -0.00188 -0.00184 -0.00185 -0.00187 -0.00003 0.00000 0.00012 0.00015 0.00012 -0.00002 0.00023 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="157">2.44062 2.68048 2.59471 1.97840 2.58813 2.57985 2.58077 2.59057 2.62999 1.92851 1.92712 2.59685 1.92008 1.92021 2.63835 1.93003 1.92856 2.69111 2.68517 2.76458 2.71568 2.78439 2.68228 2.67863 2.87078 2.65916 2.07328 2.66660 2.05977 2.07300 2.07416 2.08742 2.08769 2.09386 2.29369 2.04329 1.94620 2.03872 2.02467 2.00351 2.09552 2.07650 2.08120 2.07860 2.12313 2.11285 2.01871 2.07993 2.02582 2.18595 2.07141 2.09590 2.06684 2.12039 2.00728 2.10397 2.17188 2.04924 2.11467 2.11911 2.10626 2.08379 2.09311 2.08909 2.07218 2.12192 2.11705 2.08585 2.08028 2.13330 2.07863 2.07126 1.99077 2.14687 2.14552 2.21480 2.03907 2.02893 2.06094 2.14733 2.07458 1.94627 1.94640 1.94225 1.88366 1.87094 1.87058 3.10905 -0.03292 -0.02872 3.11250 0.04580 -3.08556 -3.09945 0.05238 3.11621 -0.03594 -0.09726 3.07536 -3.10047 0.03347 0.09939 -3.07307 0.07144 -3.06250 2.72644 -0.40750 -0.00512 -3.11905 3.11252 -0.00141 2.79339 -0.32142 0.05294 -3.06187 3.13960 -0.00908 -0.00164 3.13286 3.14153 0.00161 -0.00045 -3.14036 -3.00503 0.14733 0.14694 -2.98388 -0.14641 2.98685 2.98394 -0.16598 -0.30233 2.81107 2.85109 -0.31869 0.00501 -3.13389 -3.11696 0.02733 -0.00721 3.13617 3.11470 -0.02510 -2.64684 -0.53963 1.54818 0.51517 2.62238 -1.57300 -0.00071 3.13820 -3.13518 0.00373 0.00502 -3.13835 -3.13830 0.00152</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">0.000105 0.000018 0.005812 0.001106</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.427107e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 15 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">18 8 9 20 9 17 16 17 16 28 29 17 30 31 18 32 33 12 13 10 16 18 14 15 19 14 21 15 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2916 1.4184 1.3731 1.0469 1.3696 1.3652 1.3657 1.3709 1.3917 1.0205 1.0198 1.3742 1.0161 1.0161 1.3962 1.0214 1.0206 1.4241 1.4209 1.463 1.4372 1.4734 1.4194 1.4175 1.5191 1.4072 1.0971 1.4111 1.09 1.097 1.0976 1.1046 1.1048 1.108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">8 8 9 9 16 16 16 28 17 17 30 18 18 32 2 2 12 2 2 3 9 9 16 14 14 15 8 8 14 8 8 15 11 11 12 11 11 13 4 4 5 3 3 4 1 1 7 11 11 11 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">9 20 20 17 17 28 29 29 30 31 31 32 33 33 12 13 13 3 10 10 16 18 18 15 19 19 14 21 21 15 22 22 12 23 23 13 24 24 5 10 10 4 6 6 7 10 10 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">131.4127 117.078 111.509 116.813 116.0084 114.8011 120.0665 118.9851 119.2445 119.097 121.6458 121.0442 115.6445 119.1638 116.0764 125.2396 118.684 120.0841 118.4216 121.4918 115.0043 120.5431 124.4496 117.413 121.1625 121.4147 120.6792 119.391 119.9286 119.6959 118.7294 121.5747 121.2986 119.5087 119.1925 122.2282 119.0972 118.6745 114.0601 123.0068 122.9316 126.8986 116.8296 116.2504 118.0673 123.0403 118.8738 111.5099 111.5167 111.2846 107.9301 107.1961 107.1782</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">9 9 20 20 8 8 20 20 17 17 9 9 17 17 16 16 28 28 29 29 30 30 31 31 32 32 33 33 2 2 13 13 2 2 12 12 2 2 3 3 9 9 18 18 9 9 16 16 15 15 19 19 14 14 19 19 14 14 14 15 15 15 8 8 21 21 8 8 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">8 8 8 8 9 9 9 9 9 9 17 17 16 16 17 17 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 12 13 13 13 13 10 10 10 10 16 16 16 16 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 19 19 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">12 13 12 13 3 10 3 10 2 10 4 6 5 10 3 6 4 10 4 10 3 4 3 4 1 10 1 10 14 21 14 21 15 22 15 22 16 18 16 18 4 5 4 5 1 7 1 7 12 23 12 23 13 24 13 24 25 26 27 25 26 27 11 23 11 23 11 24 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">178.2198 -1.7914 -1.5965 178.3923 2.5879 -176.8495 -177.5879 2.9747 178.5333 -2.047 -5.5549 176.1976 -177.624 1.9399 5.66 -176.0836 4.1033 -175.461 156.2706 -23.2937 -0.3164 -178.7538 178.4113 -0.0261 159.9441 -18.5397 3.035 -175.4488 179.8904 -0.5072 -0.0993 179.5031 179.9932 0.0957 -0.0182 -179.9156 -172.1736 8.4311 8.3974 -170.9979 -8.385 171.1406 170.9834 -9.4909 -17.2988 161.1052 163.3658 -18.2303 0.2859 -179.5582 -178.5903 1.5655 -0.4095 179.6846 178.4638 -1.4421 -151.5464 -30.8114 88.812 29.6225 150.3575 -90.0191 -0.039 179.8057 -179.6392 0.2054 0.2809 -179.8128 -179.8246</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.241738"
                                 y3="2.939256"
                                 z3="0.078538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.436366"
                                 y3="0.846822"
                                 z3="-0.001448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.5538"
                                 y3="-1.298016"
                                 z3="-0.192823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.993107"
                                 y3="-1.550241"
                                 z3="-0.0487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.423211"
                                 y3="0.272919"
                                 z3="0.105205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.579622"
                                 y3="-3.411547"
                                 z3="-0.404727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.214039"
                                 y3="2.678211"
                                 z3="-0.981347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.80035"
                                 y3="0.388601"
                                 z3="0.009031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.694571"
                                 y3="0.070452"
                                 z3="-0.119238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.999252"
                                 y3="0.694945"
                                 z3="-0.159627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.515186"
                                 y3="-0.314345"
                                 z3="0.03846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.712496"
                                 y3="1.137355"
                                 z3="0.780551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.245142"
                                 y3="-0.707022"
                                 z3="-0.746928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.059509"
                                 y3="0.782611"
                                 z3="0.789198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.597236"
                                 y3="-1.052191"
                                 z3="-0.724118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.11585"
                                 y3="-0.182421"
                                 z3="-0.027118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.70991"
                                 y3="-2.050203"
                                 z3="-0.21227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.091797"
                                 y3="2.142029"
                                 z3="-0.324712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.958684"
                                 y3="-0.699091"
                                 z3="0.06609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.298273"
                                 y3="1.872052"
                                 z3="0.168491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.371741"
                                 y3="1.986538"
                                 z3="1.371801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.542484"
                                 y3="-1.292885"
                                 z3="-1.342999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.761922"
                                 y3="1.361321"
                                 z3="1.387078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.938317"
                                 y3="-1.905289"
                                 z3="-1.308654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.281031"
                                 y3="-1.174619"
                                 z3="-0.869674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.617184"
                                 y3="0.164417"
                                 z3="0.228693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.153915"
                                 y3="-1.414649"
                                 z3="0.87876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.142058"
                                 y3="-0.411544"
                                 z3="0.314356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.589066"
                                 y3="1.200349"
                                 z3="0.472534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.663955"
                                 y3="-3.831942"
                                 z3="-0.337508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.379665"
                                 y3="-4.008251"
                                 z3="-0.253955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.759905"
                                 y3="2.116911"
                                 z3="-1.617448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.197289"
                                 y3="3.668367"
                                 z3="-1.192392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N6O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1679999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              </property>
                           </atom>
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                                 y3="0.666717"
                                 z3="0.060767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.407584"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-3.096786"
                                 y3="-1.535537"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="N"
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                                 x3="-4.452816"
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                                 z3="0.007271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 y3="-3.405973"
                                 z3="-0.798219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-3.205724"
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                                 x3="-1.997212"
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                                 z3="-0.133014">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.12384"
                                 y3="1.044959"
                                 z3="0.275226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.659594"
                                 y3="-1.298431"
                                 z3="-0.136677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.161003"
                                 y3="-0.186987"
                                 z3="-0.171564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.838832"
                                 y3="-2.064455"
                                 z3="-0.508066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.034823"
                                 y3="2.128009"
                                 z3="-0.103699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.102397"
                                 y3="-0.572584"
                                 z3="0.123533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.224045"
                                 y3="1.675721"
                                 z3="0.247028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.390275"
                                 y3="2.348986"
                                 z3="0.411826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.546963"
                                 y3="-1.841897"
                                 z3="-0.313851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.832556"
                                 y3="1.866423"
                                 z3="0.437499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.008343"
                                 y3="-2.326728"
                                 z3="-0.297128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.359798"
                                 y3="-1.441259"
                                 z3="-0.508442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.70013"
                                 y3="0.289361"
                                 z3="-0.223298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.434364"
                                 y3="-0.807504"
                                 z3="1.154243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.180179"
                                 y3="-0.416769"
                                 z3="0.028115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.604939"
                                 y3="1.172884"
                                 z3="0.510089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.860576"
                                 y3="-3.849211"
                                 z3="-0.886075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.632861"
                                 y3="-3.933916"
                                 z3="-0.900256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.915057"
                                 y3="2.301003"
                                 z3="-1.051454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.15464"
                                 y3="3.799335"
                                 z3="-0.524673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N6O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1679999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N6O/c1-6-2-4-7(5-3-6)16-11-8(10(14)19)9(13)17-12(15)18-11/h2-5,16H,13-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,15,12,13,11,8,10,16,18,9,17,5,7,6,2,4,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.1/rA:33O1NN2N2NNNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s9;;s8;s8;s11s12;s11s13;s4s5s10;s3s4s6;s1s7s10;s11;s2;s12;s13;s14;s15;s19;s19;s19;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.630274 0.000000 4.315404 2.376201 0.000000 4.892339 4.182473 2.447509 0.000000 4.283085 4.898780 4.180682 2.313336 0.000000 6.387213 4.709096 2.333612 2.331148 4.644141 0.000000 2.305399 4.243594 4.906988 4.318954 2.822370 6.357951 0.000000 3.819952 1.418450 3.000748 5.236557 6.249392 5.198898 5.619035 0.000000 2.947513 1.373066 1.369572 2.811113 3.753789 3.572937 3.788949 2.544393 0.000000 2.431978 2.436789 2.471744 2.463514 2.485324 4.121699 2.471268 3.816625 1.463016 0.000000 6.445519 4.286245 5.404428 7.826677 9.084934 7.165794 8.413991 2.871184 5.341331 6.679225 0.000000 4.064858 2.411595 4.399835 6.533519 7.273662 6.622324 6.172852 1.424065 3.748048 4.804184 2.463764 0.000000 5.116227 2.521311 2.953549 5.395634 6.859076 4.726248 6.689469 1.420946 3.149488 4.594814 2.476662 2.447354 0.000000 5.453485 3.717523 5.405534 7.695606 8.613224 7.463784 7.571461 2.460288 4.983227 6.147009 1.419415 1.407175 2.824308 0.000000 6.267223 3.784076 4.318953 6.764825 8.269402 5.862329 7.993621 2.448857 4.551195 5.984717 1.417487 2.803617 1.411095 2.424183 0.000000 3.738958 3.700171 2.795015 1.365681 1.391665 3.561974 2.985302 4.984283 2.446095 1.437176 7.779348 6.110124 5.499911 7.401774 6.910650 0.000000 5.039381 3.597053 1.365188 1.370866 3.561372 1.374231 5.034056 4.361433 2.329433 2.750134 6.722500 5.749813 4.250259 6.770189 5.563939 2.320831 0.000000 1.291642 2.871727 3.803964 3.824167 3.033988 5.583647 1.396232 4.256640 2.549948 1.473403 7.071135 4.860418 5.348965 6.264640 6.645899 2.575285 4.216477 0.000000 7.905037 5.804748 6.822928 9.263002 10.591757 8.417989 9.912921 4.390109 6.845627 8.196180 1.519141 3.857975 3.869391 2.560106 2.561610 9.276117 8.104795 8.576665 0.000000 1.713009 1.046880 3.260339 4.661548 4.881237 5.558323 3.678817 2.111839 2.008814 2.473765 4.805696 2.544916 3.427682 3.950577 4.560242 3.886316 4.337573 2.330249 6.294851 0.000000 3.452950 2.605526 4.893834 6.769066 7.155061 7.203960 5.685323 2.182940 3.968766 4.734469 3.453700 1.097140 3.441575 2.173567 3.900727 6.130921 6.181424 4.460503 4.732709 2.274422 0.000000 5.378961 2.770739 2.242489 4.654279 6.378321 3.699661 6.632256 2.167049 2.890350 4.339385 3.467346 3.430885 1.089986 3.914236 2.188597 4.992387 3.398656 5.351029 4.749151 3.799781 4.336044 0.000000 5.939729 4.576852 6.436258 8.666711 9.426597 8.539757 8.143594 3.447551 5.902756 6.959730 2.179924 2.165501 3.921236 1.097001 3.423713 8.275532 7.800853 6.893636 2.767639 4.616386 2.489631 5.011115 0.000000 7.239046 4.677630 4.751176 7.149496 8.864377 5.900220 8.841100 3.436109 5.246624 6.707204 2.174222 3.901197 2.163868 3.421871 1.097618 7.482900 5.856854 7.510124 2.763881 5.535035 4.998306 2.508731 4.336071 0.000000 8.571655 6.317304 7.014511 9.457962 10.963865 8.369481 10.455729 4.909091 7.222254 8.624178 2.181429 4.615165 4.122988 3.434374 2.729416 9.608972 8.222281 9.130890 1.104647 6.923422 5.565066 4.833400 3.764045 2.521518 0.000000 8.148875 6.286066 7.547236 9.966623 11.155333 9.259595 10.217880 4.911429 7.427289 8.705508 2.181611 4.117231 4.625543 2.730700 3.431245 9.872767 8.862020 8.927169 1.104774 6.639494 4.818744 5.577238 2.532116 3.754342 1.786666 0.000000 8.355627 6.276894 7.269459 9.680850 11.003187 8.825325 10.417451 4.889689 7.307692 8.653816 2.181191 4.352373 4.368734 3.089144 3.099489 9.706384 8.531645 9.051342 1.108040 6.749631 5.183558 5.206914 3.198343 3.209377 1.780934 1.780832 0.000000 5.293544 5.715741 4.649776 2.399296 1.020541 4.609021 3.793929 7.011272 4.479214 3.362550 9.795223 8.116010 7.480314 9.421385 8.885161 2.041995 3.763902 4.048029 11.284055 5.799317 8.068978 6.884938 10.277909 9.390562 11.597782 11.903931 11.675550 0.000000 3.966364 5.082044 4.797365 3.224551 1.019815 5.541733 2.356141 6.479627 4.127170 2.735257 9.341400 7.354664 7.255284 8.732875 8.650330 2.097343 4.378167 2.809714 10.855557 4.862214 7.094074 6.900266 9.463222 9.332068 11.317977 11.363232 11.234015 1.757896 0.000000 6.796695 4.791705 2.508810 3.257677 5.559505 1.016075 7.043115 4.998483 3.869021 4.706418 6.609995 6.406802 4.268457 7.081379 5.244046 4.383421 2.070080 6.141509 7.761352 5.743274 7.118302 3.186377 8.175088 5.135288 7.620672 8.644728 8.162783 5.592528 6.418019 0.000000 7.066822 5.610859 3.256972 2.498162 4.695910 1.016143 6.750966 6.186845 4.391423 4.696204 8.177908 7.607954 5.741644 8.474903 6.864680 3.853493 2.068618 6.143215 9.415488 6.398922 8.150357 4.710769 9.548087 6.859475 9.339956 10.266404 9.808669 4.440836 5.653103 1.774365 0.000000 3.216017 4.775288 4.989052 3.980317 2.327869 6.101819 1.021352 6.158154 4.074852 2.688817 8.980116 6.858044 7.090748 8.243882 8.436117 2.744612 4.864483 2.112687 10.487491 4.382829 6.473075 6.895023 8.884062 9.206800 10.948608 10.835808 11.028981 3.186265 2.046217 6.868940 6.367190 0.000000 2.456109 4.797794 5.779480 5.337218 3.771221 7.342121 1.020605 6.101905 4.576525 3.373056 8.791693 6.446490 7.283252 7.823216 8.518894 4.001936 6.009631 2.055369 10.258001 4.064575 5.807463 7.346633 8.273888 9.428084 10.862257 10.465526 10.769899 4.709981 3.173696 7.993348 7.759929 1.760890 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6807463 0.2082653 0.1605564</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10153 NPrTT= 52444 LenC2= 8812 LenP2D= 28517.</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= 218 RedAO= T EigKep= 6.29D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 210 210 211 211 211 MxSgAt= 33 MxSgA2= 33.</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">-867.989043370498</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.983016952069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006026418429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.243799021407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260782069338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.291515537201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047716515794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.362334750187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070819212986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.365532988918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003198238731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.366423357697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000890368779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.366587309591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163951895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.366598483736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011174145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.366680484098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082000362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.366680399364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.366680835184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000435820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.366680928555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.366680946785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.366680948880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.366680948928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.366680948922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.366680948948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-868.366680949</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">8.646737010556e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.749772502856e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.654690327231e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   402653184 MDV=   117565125</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117565125 LenY=   117517160</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=  23871 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">-9.73399623e-01 -4.45474755e-01 -2.35214601e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 7 7 7 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053867973 0.041265838 0.022157272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011825124 0.003720006 0.000498212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007167296 -0.004090987 -0.000055047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008487209 -0.006112571 -0.001894717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002712614 0.001491321 0.003717996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000484021 0.006694494 0.005396303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001109333 -0.007042314 -0.000887549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020287405 0.008813188 0.001275922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000979146 -0.007784113 0.001738375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001126962 -0.005297512 -0.001272842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007619136 -0.000027892 -0.000536804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004414938 0.002627915 0.000579107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006379133 -0.007899071 -0.007377553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003938441 0.002069817 0.001496039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000276613 -0.001774850 -0.001076674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004941753 -0.013282391 -0.005120388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002497072 0.018077442 0.001204495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048348503 -0.016878832 -0.018339006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011150597 -0.002994599 0.000454041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007546014 -0.012926121 -0.000564432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003271569 0.003282617 0.001934935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000819968 0.002035659 0.001746953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003956245 0.002381682 0.002255185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002487786 -0.003446717 -0.002993754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000352395 -0.002721006 -0.003634831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002038605 0.003733986 0.001675170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002545251 -0.003467535 0.003468627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000190546 -0.008587722 -0.001996380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000872250 0.010437148 -0.001766846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008795927 0.000879190 -0.001720118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009093411 -0.001176460 -0.000871146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008014664 -0.010658108 -0.002967848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003663775 0.008658500 0.003477302</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053867973</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010596233</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381455630752</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381470636847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015006095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381470549851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000086996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381470711420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381470724081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381470727576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381470727829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381470727860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381470727886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-868.381470728</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.642596376988e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.735607123184e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.647765270731e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   402653184 MDV=   117565125</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117565125 LenY=   117517160</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=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-18.739218 -14.023919 -14.023214 -14.017537 -14.017139 -13.988054 -13.983965 -10.013983 -10.005454 -9.995880 -9.987474 -9.937135 -9.916946 -9.899849 -9.892943 -9.891653 -9.889500 -9.883448 -9.882625 -0.949823 -0.924040 -0.877752 -0.863407 -0.827938 -0.812584 -0.787888 -0.759513 -0.712572 -0.680714 -0.661455 -0.622278 -0.609743 -0.579738 -0.556312 -0.539618 -0.534826 -0.515316 -0.505521 -0.494201 -0.480888 -0.466512 -0.445381 -0.426720 -0.420855 -0.409977 -0.403861 -0.402019 -0.386830 -0.370638 -0.363049 -0.361482 -0.358702 -0.355263 -0.345066 -0.327238 -0.322762 -0.304132 -0.295170 -0.285919 -0.258006 -0.241024 -0.235696 -0.219061 -0.215182 -0.211864 -0.200380 -0.198032 -0.170135 -0.064346 -0.042087 -0.024045 0.005098 0.007317 0.056068 0.065459 0.077122 0.097851 0.100534 0.105209 0.106884 0.111359 0.115334 0.121205 0.135405 0.148739 0.156327 0.161807 0.170483 0.172366 0.177599 0.182482 0.185494 0.194042 0.204264 0.216536 0.219198 0.227395 0.242112 0.246204 0.257978 0.258244 0.266701 0.275164 0.278056 0.293892 0.294732 0.301417 0.305534 0.308750 0.321944 0.328376 0.340429 0.344029 0.353723 0.359943 0.367739 0.370536 0.374213 0.380238 0.385970 0.395080 0.396345 0.406510 0.410730 0.414943 0.416482 0.427514 0.433321 0.439400 0.447609 0.448764 0.452411 0.464937 0.477959 0.482190 0.486156 0.502609 0.512140 0.521432 0.528108 0.535411 0.549886 0.558296 0.580721 0.597649 0.603668 0.616791 0.640866 0.641905 0.649777 0.658703 0.670933 0.679465 0.718780 0.743834 0.744577 0.760465 0.773763 0.785299 0.794918 0.800172 0.846704 0.859504 0.872559 0.894787 0.904929 0.907773 0.920222 0.927937 0.953072 0.959159 0.973836 0.980666 0.990663 0.999849 1.011267 1.040670 1.049198 1.075003 1.082896 1.090878 1.111320 1.119851 1.150754 1.157550 1.197707 1.225669 1.257530 1.277309 1.305145 1.313843 1.376198 1.386812 1.402158 1.441606 1.491795 1.508837 1.584218 1.721288 22.296113 22.362407 22.457981 22.559106 22.566958 22.592028 22.598416 22.628979 22.669902 22.713377 22.723942 22.799171 31.445135 31.458171 31.469710 31.535919 31.564448 31.590043 41.563044</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="218">29.117704 22.045860 22.045904 22.043528 22.045766 22.045554 22.044850 15.958047 15.957863 15.957012 15.956498 15.956958 15.953294 15.956559 15.954455 15.955138 15.954912 15.954059 15.956275 2.378446 1.871569 1.907188 1.932455 2.138768 1.947520 2.085324 1.579918 1.730609 1.619621 1.595970 1.596338 1.767474 1.691531 1.629751 1.551318 1.507525 1.519169 1.470971 1.442450 1.449233 1.423525 1.634257 1.660170 1.697741 1.621179 1.342260 1.239296 1.444393 1.482486 1.164181 1.188004 1.241351 2.011784 1.345296 1.214517 1.377300 1.500602 1.159968 1.391320 1.941820 1.495946 1.921771 1.759805 2.257643 1.164784 1.953442 1.699942 1.521648 1.932744 1.784243 1.359490 1.753190 2.063419 1.507858 1.413026 1.626524 1.287032 1.264354 1.292312 1.472619 1.346754 1.435123 1.814592 1.381137 1.145391 1.919606 1.433127 1.312960 1.935766 1.590630 1.394125 1.402763 1.950772 1.603714 1.435623 1.314409 1.867499 1.235376 1.332667 1.546036 1.406305 2.016936 1.404200 1.277205 1.514692 1.491617 1.528628 1.504166 1.478135 1.539252 1.489689 1.459330 1.359322 1.616456 2.273361 1.865655 2.105684 1.680722 1.663343 2.091735 2.143541 2.292545 1.797919 2.113154 2.187393 1.750604 1.785279 1.975984 1.911384 2.041178 3.013105 2.430824 2.531043 2.629442 2.127825 1.887394 1.965835 2.111380 1.917207 2.268734 2.170566 2.605534 2.785882 2.678622 2.620225 2.339051 2.232742 3.224215 2.294135 2.556445 2.436997 2.315920 2.031010 2.262727 2.257578 2.556276 2.233759 2.367411 2.564314 2.519626 2.623344 2.958131 2.653314 2.568539 2.963394 2.998134 2.813822 2.907261 2.934601 2.887491 2.789262 2.857340 3.039582 3.044136 2.791796 2.774189 2.856910 2.723073 2.795976 2.838371 2.736300 2.800792 2.826524 2.716338 2.925838 2.776116 2.594444 2.971548 2.694553 2.969083 3.260863 2.948836 3.369314 3.416211 3.884211 3.188936 3.958895 3.979789 5.164797 57.410923 57.410630 57.398026 57.400803 57.410126 57.407309 57.405812 57.399613 57.383580 57.388756 57.396842 57.382451 80.073343 80.072742 80.072304 80.071124 80.073626 80.070796 105.843590</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.642596376988D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3269.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T15:04:50.000+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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.296044 -0.491458 -0.145181 -0.142655 -0.629300 -0.569428 -0.640482 0.473160 0.188394 -0.092740 0.471064 -0.454176 -0.324843 -0.385658 -0.413852 0.152177 -0.018151 0.154915 -0.824990 0.371621 0.244704 0.276760 0.234067 0.232998 0.224213 0.223785 0.233816 0.323309 0.328964 0.323765 0.322084 0.324141 0.325021</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="63">-13.98805 -13.98396 -10.01398 -10.00545 -9.99588 -9.98747 -9.93714 -9.91695 -9.89985 -9.89294 -9.89165 -9.88950 -9.88345 -9.88262 -0.94982 -0.92404 -0.87775 -0.86341 -0.82794 -0.81258 -0.78789 -0.75951 -0.71257 -0.68071 -0.66145 -0.62228 -0.60974 -0.57974 -0.55631 -0.53962 -0.53483 -0.51532 -0.50552 -0.49420 -0.48089 -0.46651 -0.44538 -0.42672 -0.42086 -0.40998 -0.40386 -0.40202 -0.38683 -0.37064 -0.36305 -0.36148 -0.35870 -0.35526 -0.34507 -0.32724 -0.32276 -0.30413 -0.29517 -0.28592 -0.25801 -0.24102 -0.23570 -0.21906 -0.21518 -0.21186 -0.20038 -0.19803 -0.17013</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.06435 -0.04209 -0.02405 0.00510 0.00732 0.05607 0.06546 0.07712 0.09785 0.10053 0.10521 0.10688 0.11136 0.11533 0.12121 0.13541 0.14874 0.15633 0.16181 0.17048 0.17237 0.17760 0.18248 0.18549 0.19404 0.20426 0.21654 0.21920 0.22739 0.24211 0.24620 0.25798 0.25824 0.26670 0.27516 0.27806 0.29389 0.29473 0.30142 0.30553 0.30875 0.32194 0.32838 0.34043 0.34403 0.35372 0.35994 0.36774 0.37054 0.37421 0.38024 0.38597 0.39508 0.39635 0.40651 0.41073 0.41494 0.41648 0.42751 0.43332 0.43940 0.44761 0.44876 0.45241 0.46494 0.47796 0.48219 0.48616 0.50261 0.51214 0.52143 0.52811 0.53541 0.54989 0.55830 0.58072 0.59765 0.60367 0.61679 0.64087 0.64190 0.64978 0.65870 0.67093 0.67946 0.71878 0.74383 0.74458 0.76047 0.77376 0.78530 0.79492 0.80017 0.84670 0.85950 0.87256 0.89479 0.90493 0.90777 0.92022 0.92794 0.95307 0.95916 0.97384 0.98067 0.99066 0.99985 1.01127 1.04067 1.04920 1.07500 1.08290 1.09088 1.11132 1.11985 1.15075 1.15755 1.19771 1.22567 1.25753 1.27731 1.30515 1.31384 1.37620 1.38681 1.40216 1.44161 1.49180 1.50884 1.58422 1.72129 22.29611 22.36241 22.45798 22.55911 22.56696 22.59203 22.59842 22.62898 22.66990 22.71338 22.72394 22.79917 31.44514 31.45817 31.46971 31.53592 31.56445 31.59004 41.56304</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  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="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="218">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="218">1.13248 0.85927 0.96202 0.88246 1.09243 1.21593 1.08055 0.30418 0.40802 0.41130 1.15909 0.83110 0.81902 0.77330 0.95818 1.04714 1.12778 0.09077 0.21581 0.43735 1.15959 0.83045 0.87148 0.73659 1.07233 0.95351 0.95202 0.21918 0.02882 0.32406 1.15963 0.83047 0.87487 0.72367 1.04440 0.96627 0.95710 0.19746 0.06492 0.32249 1.15912 0.83125 0.82258 0.75918 0.95807 1.02586 1.15553 0.21032 0.24796 0.48561 1.15907 0.83134 0.82378 0.72393 1.00282 0.96585 1.18582 0.17412 0.19880 0.51829 1.15915 0.83125 0.82568 0.74643 1.02297 0.98563 1.12616 0.26580 0.23383 0.45730 1.17438 0.81410 0.76355 0.33065 0.81697 0.94413 0.81215 -0.08450 -0.17593 0.19169 1.17440 0.81402 0.77208 0.29113 0.88988 0.87753 0.77852 0.04672 -0.02195 0.17132 1.17410 0.81413 0.72757 0.46493 0.88179 0.87068 0.92549 -0.04345 -0.02581 0.30749 1.17441 0.81408 0.75620 0.38690 0.89635 0.90838 0.77088 -0.12891 -0.23035 0.19789 1.17435 0.81408 0.74784 0.56102 0.91896 0.91886 0.78644 0.10649 0.17201 0.25641 1.17435 0.81403 0.75264 0.53583 0.93988 0.91756 0.76816 0.04376 0.13886 0.24218 1.17440 0.81406 0.75161 0.54170 0.92133 0.91957 0.77066 0.12381 0.10366 0.24967 1.17440 0.81403 0.75023 0.56079 0.91828 0.92315 0.76865 0.06505 0.16228 0.25595 1.17445 0.81401 0.77499 0.29371 0.87351 0.89220 0.76526 0.02991 0.02912 0.18548 1.17444 0.81428 0.78555 0.22411 0.88999 0.86333 0.77739 0.29289 0.00844 0.17866 1.17455 0.81396 0.78694 0.26459 0.81740 0.90873 0.75063 0.02599 0.11973 0.15028 1.17420 0.81433 0.72346 0.72872 0.87595 0.92983 0.92286 0.15638 0.25179 0.23583 0.46171 0.16219 0.51519 0.24724 0.50783 0.19109 0.51659 0.25655 0.51685 0.26150 0.51050 0.26735 0.51036 0.26788 0.50743 0.26005 0.48758 0.18284 0.48868 0.17805 0.48917 0.18294 0.48919 0.18177 0.48696 0.17695 0.48777 0.17838</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.348622 -0.459545 -0.148040 -0.141273 -0.655473 -0.583823 -0.654215 0.412806 0.206341 -0.096911 0.454161 -0.456460 -0.327264 -0.370474 -0.392795 0.167359 -0.009084 0.187208 -0.813336 0.376105 0.237575 0.301087 0.226860 0.221651 0.222150 0.221764 0.232528 0.329576 0.333265 0.327889 0.329047 0.336089 0.333852</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">-1.47036401e+00 -4.09585241e-01 -3.34752455e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.7373 -1.0411 -0.8509</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9718</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.7166 -95.0565 -115.6394</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.1935 2.0492 0.6697</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.4209 2.0810 -18.5019 -7.1935 2.0492 0.6697</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-115.1460 -62.4431 42.2399 -48.6508 41.6488 20.1269 -24.5128 0.7762 -17.3469 9.6826</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5534.3873 -1528.8109 -202.7235 -35.4336 -160.9699 124.8549 -48.4536 -155.6715 -99.3023 -1174.8462 -1160.1983 -352.0616 -38.0416 15.6860 29.9242</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">-868.3814707</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.488E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.525E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.2085354,1.547144,-13.7556794,-5.3481564,1.5234978,0.49791</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H14N6O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.470364 -0.4095852 -0.3347525</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="-1.02155208"
                        y3="2.85166172"
                        z3="0.23973689">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000071898 -0.000078783 -0.000015683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001170 -0.000077914 -0.000019922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015319 0.000000949 0.000002910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015095 -0.000012725 0.000021525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000020655 0.000049106 -0.000014725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001746 0.000044544 -0.000007170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000041816 -0.000022430 -0.000044157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000018497 -0.000032366 -0.000016125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003062 0.000024681 0.000010756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011302 -0.000028569 -0.000006846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000013374 -0.000004770 0.000008709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000831 0.000009421 0.000010851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004598 0.000006636 -0.000008841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014725 0.000002004 0.000009588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019075 -0.000001303 -0.000017568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000079083 0.000027971 -0.000006171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008129 -0.000037255 -0.000026377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016827 0.000089238 0.000020286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004089 -0.000005958 -0.000005958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010738 0.000057298 0.000025227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006257 -0.000002141 -0.000005966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005104 0.000004681 0.000017507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010249 -0.000008970 -0.000000214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004151 0.000012389 0.000002662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004517 0.000008643 0.000018066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005261 -0.000023772 -0.000010013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000534 0.000014787 -0.000006375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006911 0.000018424 0.000007054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010970 -0.000029262 0.000010307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000011429 0.000005691 0.000009830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006914 0.000006522 0.000018923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000010528 0.000023369 0.000027662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010356 -0.000040137 -0.000009754</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="0.43183339"
                        y3="0.66671719"
                        z3="0.06076658"/>
                  <atom elementType="N"
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                        x3="-0.65279965"
                        y3="-1.40758409"
                        z3="-0.3481046"/>
                  <atom elementType="N"
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                        x3="-3.0967863"
                        y3="-1.53553657"
                        z3="-0.37741693"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.4528163"
                        y3="0.29878105"
                        z3="0.00727052"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.77064732"
                        y3="-3.40597338"
                        z3="-0.7982185"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.2057239"
                        y3="2.78045417"
                        z3="-0.49455701"/>
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                        x3="1.79639108"
                        y3="0.27955934"
                        z3="0.05126773"/>
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                        x3="-0.71865459"
                        y3="-0.05572949"
                        z3="-0.1386301"/>
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                        x3="-1.99721204"
                        y3="0.65537788"
                        z3="-0.13301448"/>
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                        y3="-0.27258734"
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                        y3="1.32114346"
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                        y3="-1.04432418"
                        z3="-0.15014079"/>
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                        y3="1.04495929"
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                        x3="3.65959439"
                        y3="-1.29843056"
                        z3="-0.13667665"/>
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                        x3="-3.16100349"
                        y3="-0.18698689"
                        z3="-0.17156418"/>
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                        y3="-2.06445484"
                        z3="-0.5080658"/>
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                        y3="2.1280092"
                        z3="-0.1036986"/>
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                        x3="-3.15464025"
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                        z3="-0.52467268"/>
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               <bondArray>
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                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.1679999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14N6O/c1-6-2-4-7(5-3-6)16-11-8(10(14)19)9(13)17-12(15)18-11/h2-5,16H,13-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,15,12,13,11,8,10,16,18,9,17,5,7,6,2,4,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.1/rA:33O1NN2N2NNNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s9;;s8;s8;s11s12;s11s13;s4s5s10;s3s4s6;s1s7s10;s11;s2;s12;s13;s14;s15;s19;s19;s19;s5;s5;s6;s6;s7;s7;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259858</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H14N6O)]</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="-1.02155"
                        y3="2.85166"
                        z3="0.23974"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.43183"
                        y3="0.66672"
                        z3="0.06077"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.6528"
                        y3="-1.40758"
                        z3="-0.34811"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.09679"
                        y3="-1.53554"
                        z3="-0.37742"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.45282"
                        y3="0.29878"
                        z3="0.00727"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.77065"
                        y3="-3.40597"
                        z3="-0.79822"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.20572"
                        y3="2.78045"
                        z3="-0.49456"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.79639"
                        y3="0.27956"
                        z3="0.05127"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.71866"
                        y3="-0.05573"
                        z3="-0.13863"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.99721"
                        y3="0.65538"
                        z3="-0.13301"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.61385"
                        y3="-0.27259"
                        z3="0.07851"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.74409"
                        y3="1.32114"
                        z3="0.26325"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27163"
                        y3="-1.04432"
                        z3="-0.15014"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.12384"
                        y3="1.04496"
                        z3="0.27523"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.65959"
                        y3="-1.29843"
                        z3="-0.13668"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1610"
                        y3="-0.18699"
                        z3="-0.17156"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.83883"
                        y3="-2.06446"
                        z3="-0.50807"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.03482"
                        y3="2.12801"
                        z3="-0.1037"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.1024"
                        y3="-0.57258"
                        z3="0.12353"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.22405"
                        y3="1.67572"
                        z3="0.24703"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.39027"
                        y3="2.34899"
                        z3="0.41183"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.54696"
                        y3="-1.8419"
                        z3="-0.31385"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.83256"
                        y3="1.86642"
                        z3="0.4375"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.00834"
                        y3="-2.32673"
                        z3="-0.29713"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.3598"
                        y3="-1.44126"
                        z3="-0.50844"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.70013"
                        y3="0.28936"
                        z3="-0.2233"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.43436"
                        y3="-0.8075"
                        z3="1.15424"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.18018"
                        y3="-0.41677"
                        z3="0.02812"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.60494"
                        y3="1.17288"
                        z3="0.51009"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.86058"
                        y3="-3.84921"
                        z3="-0.88608"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.63286"
                        y3="-3.93392"
                        z3="-0.90026"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.91506"
                        y3="2.3010"
                        z3="-1.05145"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.15464"
                        y3="3.79934"
                        z3="-0.52467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
               </bondArray>
               <formula concise="C12H14N6O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.1679999999999</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/C12H14N6O/c1-6-2-4-7(5-3-6)16-11-8(10(14)19)9(13)17-12(15)18-11/h2-5,16H,13-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,15,12,13,11,8,10,16,18,9,17,5,7,6,2,4,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.1/rA:33O1NN2N2NNNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s9;;s8;s8;s11s12;s11s13;s4s5s10;s3s4s6;s1s7s10;s11;s2;s12;s13;s14;s15;s19;s19;s19;s5;s5;s6;s6;s7;s7;/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-14262.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=000259858-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259858</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 2 2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000097 0.000038 0.166354 0.030140</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.909644e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1355.2007730648</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-1.021552"
                                 y3="2.851662"
                                 z3="0.239737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.431833"
                                 y3="0.666717"
                                 z3="0.060767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.6528"
                                 y3="-1.407584"
                                 z3="-0.348105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.096786"
                                 y3="-1.535537"
                                 z3="-0.377417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.452816"
                                 y3="0.298781"
                                 z3="0.007271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.770647"
                                 y3="-3.405973"
                                 z3="-0.798219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.205724"
                                 y3="2.780454"
                                 z3="-0.494557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.796391"
                                 y3="0.279559"
                                 z3="0.051268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.718655"
                                 y3="-0.055729"
                                 z3="-0.13863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.997212"
                                 y3="0.655378"
                                 z3="-0.133014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.613853"
                                 y3="-0.272587"
                                 z3="0.078512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.744086"
                                 y3="1.321143"
                                 z3="0.263252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.271633"
                                 y3="-1.044324"
                                 z3="-0.150141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.12384"
                                 y3="1.044959"
                                 z3="0.275226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.659594"
                                 y3="-1.298431"
                                 z3="-0.136677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.161003"
                                 y3="-0.186987"
                                 z3="-0.171564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.838832"
                                 y3="-2.064455"
                                 z3="-0.508066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.034823"
                                 y3="2.128009"
                                 z3="-0.103699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.102397"
                                 y3="-0.572584"
                                 z3="0.123533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.224045"
                                 y3="1.675721"
                                 z3="0.247028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.390275"
                                 y3="2.348986"
                                 z3="0.411826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.546963"
                                 y3="-1.841897"
                                 z3="-0.313851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.832556"
                                 y3="1.866423"
                                 z3="0.437499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.008343"
                                 y3="-2.326728"
                                 z3="-0.297128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.359798"
                                 y3="-1.441259"
                                 z3="-0.508442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.70013"
                                 y3="0.289361"
                                 z3="-0.223298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.434364"
                                 y3="-0.807504"
                                 z3="1.154243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.180179"
                                 y3="-0.416769"
                                 z3="0.028115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.604939"
                                 y3="1.172884"
                                 z3="0.510089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.860576"
                                 y3="-3.849211"
                                 z3="-0.886075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.632861"
                                 y3="-3.933916"
                                 z3="-0.900256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.915057"
                                 y3="2.301003"
                                 z3="-1.051454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.15464"
                                 y3="3.799335"
                                 z3="-0.524673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N6O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1679999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N6O/c1-6-2-4-7(5-3-6)16-11-8(10(14)19)9(13)17-12(15)18-11/h2-5,16H,13-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,15,12,13,11,8,10,16,18,9,17,5,7,6,2,4,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.1/rA:33O1NN2N2NNNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s9;;s8;s8;s11s12;s11s13;s4s5s10;s3s4s6;s1s7s10;s11;s2;s12;s13;s14;s15;s19;s19;s19;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.630274 0.000000 4.315404 2.376201 0.000000 4.892340 4.182473 2.447509 0.000000 4.283085 4.898779 4.180681 2.313336 0.000000 6.387213 4.709095 2.333612 2.331148 4.644141 0.000000 2.305399 4.243594 4.906988 4.318954 2.822370 6.357951 0.000000 3.819953 1.418450 3.000748 5.236557 6.249391 5.198897 5.619035 0.000000 2.947513 1.373066 1.369572 2.811113 3.753788 3.572937 3.788948 2.544393 0.000000 2.431978 2.436789 2.471744 2.463515 2.485323 4.121699 2.471267 3.816625 1.463015 0.000000 6.445519 4.286245 5.404429 7.826677 9.084934 7.165794 8.413991 2.871184 5.341331 6.679225 0.000000 4.064858 2.411594 4.399834 6.533518 7.273661 6.622323 6.172852 1.424065 3.748048 4.804183 2.463764 0.000000 5.116227 2.521311 2.953550 5.395634 6.859076 4.726248 6.689469 1.420946 3.149488 4.594814 2.476662 2.447354 0.000000 5.453485 3.717523 5.405534 7.695605 8.613223 7.463783 7.571461 2.460287 4.983227 6.147008 1.419414 1.407175 2.824307 0.000000 6.267223 3.784076 4.318953 6.764824 8.269402 5.862328 7.993621 2.448857 4.551195 5.984717 1.417488 2.803617 1.411094 2.424183 0.000000 3.738958 3.700170 2.795014 1.365682 1.391666 3.561974 2.985302 4.984283 2.446094 1.437176 7.779348 6.110123 5.499911 7.401773 6.910649 0.000000 5.039381 3.597053 1.365188 1.370865 3.561372 1.374230 5.034056 4.361434 2.329433 2.750135 6.722500 5.749812 4.250259 6.770189 5.563938 2.320831 0.000000 1.291642 2.871727 3.803964 3.824167 3.033987 5.583646 1.396232 4.256640 2.549947 1.473403 7.071135 4.860417 5.348964 6.264640 6.645898 2.575285 4.216477 0.000000 7.905037 5.804748 6.822929 9.263002 10.591757 8.417989 9.912922 4.390109 6.845628 8.196180 1.519141 3.857976 3.869391 2.560106 2.561611 9.276117 8.104796 8.576665 0.000000 1.713010 1.046880 3.260339 4.661548 4.881237 5.558323 3.678818 2.111839 2.008814 2.473765 4.805696 2.544916 3.427682 3.950577 4.560242 3.886316 4.337574 2.330249 6.294851 0.000000 3.452950 2.605526 4.893835 6.769067 7.155061 7.203960 5.685323 2.182940 3.968766 4.734469 3.453700 1.097141 3.441575 2.173567 3.900728 6.130921 6.181424 4.460503 4.732709 2.274422 0.000000 5.378961 2.770740 2.242489 4.654278 6.378320 3.699660 6.632256 2.167049 2.890350 4.339385 3.467347 3.430885 1.089986 3.914236 2.188597 4.992386 3.398656 5.351029 4.749151 3.799781 4.336045 0.000000 5.939729 4.576853 6.436259 8.666711 9.426597 8.539757 8.143594 3.447551 5.902757 6.959730 2.179923 2.165502 3.921236 1.097002 3.423714 8.275532 7.800853 6.893636 2.767639 4.616386 2.489631 5.011116 0.000000 7.239046 4.677630 4.751177 7.149496 8.864376 5.900219 8.841100 3.436109 5.246624 6.707204 2.174222 3.901197 2.163868 3.421871 1.097618 7.482899 5.856854 7.510123 2.763881 5.535035 4.998306 2.508731 4.336072 0.000000 8.571655 6.317304 7.014512 9.457962 10.963864 8.369481 10.455729 4.909091 7.222254 8.624178 2.181429 4.615165 4.122988 3.434374 2.729416 9.608972 8.222281 9.130890 1.104647 6.923421 5.565066 4.833400 3.764045 2.521517 0.000000 8.148875 6.286067 7.547236 9.966623 11.155333 9.259595 10.217880 4.911429 7.427289 8.705508 2.181611 4.117231 4.625544 2.730700 3.431246 9.872767 8.862021 8.927168 1.104774 6.639494 4.818743 5.577239 2.532116 3.754343 1.786667 0.000000 8.355627 6.276894 7.269459 9.680849 11.003186 8.825325 10.417451 4.889688 7.307692 8.653816 2.181191 4.352373 4.368733 3.089144 3.099489 9.706383 8.531645 9.051342 1.108040 6.749630 5.183557 5.206914 3.198343 3.209376 1.780934 1.780832 0.000000 5.293544 5.715740 4.649776 2.399297 1.020541 4.609021 3.793929 7.011272 4.479213 3.362550 9.795223 8.116009 7.480314 9.421384 8.885160 2.041995 3.763902 4.048028 11.284055 5.799317 8.068978 6.884938 10.277909 9.390562 11.597782 11.903931 11.675549 0.000000 3.966365 5.082044 4.797365 3.224552 1.019815 5.541734 2.356140 6.479627 4.127170 2.735258 9.341401 7.354664 7.255285 8.732875 8.650330 2.097344 4.378168 2.809715 10.855557 4.862215 7.094074 6.900267 9.463222 9.332069 11.317977 11.363233 11.234014 1.757896 0.000000 6.796695 4.791705 2.508809 3.257676 5.559505 1.016075 7.043115 4.998482 3.869021 4.706417 6.609995 6.406801 4.268457 7.081379 5.244045 4.383420 2.070080 6.141509 7.761352 5.743274 7.118302 3.186376 8.175089 5.135288 7.620672 8.644728 8.162783 5.592528 6.418019 0.000000 7.066822 5.610859 3.256972 2.498161 4.695909 1.016144 6.750965 6.186844 4.391423 4.696204 8.177908 7.607953 5.741644 8.474902 6.864679 3.853492 2.068618 6.143215 9.415489 6.398922 8.150357 4.710769 9.548087 6.859476 9.339956 10.266405 9.808669 4.440836 5.653103 1.774365 0.000000 3.216018 4.775288 4.989052 3.980318 2.327869 6.101819 1.021352 6.158155 4.074852 2.688818 8.980117 6.858044 7.090748 8.243882 8.436118 2.744613 4.864484 2.112687 10.487492 4.382830 6.473075 6.895023 8.884063 9.206800 10.948609 10.835808 11.028981 3.186265 2.046218 6.868940 6.367190 0.000000 2.456109 4.797794 5.779480 5.337218 3.771220 7.342120 1.020605 6.101905 4.576524 3.373055 8.791693 6.446490 7.283251 7.823215 8.518893 4.001936 6.009631 2.055369 10.258001 4.064575 5.807463 7.346633 8.273888 9.428083 10.862257 10.465526 10.769899 4.709980 3.173696 7.993347 7.759928 1.760889 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H14N6O</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="-1.233855"
                                 y3="-2.787676"
                                 z3="-0.116692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.340441"
                                 y3="-0.680676"
                                 z3="-0.094584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.633398"
                                 y3="1.483249"
                                 z3="0.029496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.063528"
                                 y3="1.749556"
                                 z3="-0.08817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.509394"
                                 y3="-0.037642"
                                 z3="-0.346858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.646984"
                                 y3="3.578247"
                                 z3="0.200863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.442298"
                                 y3="-2.514308"
                                 z3="0.485732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.72413"
                                 y3="-0.37143"
                                 z3="-0.052465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.77185"
                                 y3="0.122308"
                                 z3="-0.036849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.08984"
                                 y3="-0.512761"
                                 z3="-0.03564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.568187"
                                 y3="0.016572"
                                 z3="0.014538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.615288"
                                 y3="-1.4812"
                                 z3="-0.099458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.269399"
                                 y3="0.938064"
                                 z3="0.031159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.008355"
                                 y3="-1.285294"
                                 z3="-0.065909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.669367"
                                 y3="1.111442"
                                 z3="0.066046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.200319"
                                 y3="0.392204"
                                 z3="-0.151184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.78325"
                                 y3="2.218787"
                                 z3="0.053191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.21619"
                                 y3="-1.975231"
                                 z3="0.091374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.072761"
                                 y3="0.226401"
                                 z3="0.018643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.080386"
                                 y3="-1.69093"
                                 z3="-0.182431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.206688"
                                 y3="-2.497855"
                                 z3="-0.155816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.587951"
                                 y3="1.787946"
                                 z3="0.068575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.672364"
                                 y3="-2.157836"
                                 z3="-0.100201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.072377"
                                 y3="2.130141"
                                 z3="0.133871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.35227"
                                 y3="1.143852"
                                 z3="0.566734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.599191"
                                 y3="-0.62392"
                                 z3="0.488059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.467624"
                                 y3="0.32723"
                                 z3="-1.01173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.189689"
                                 y3="0.710619"
                                 z3="-0.48399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.69048"
                                 y3="-0.952082"
                                 z3="-0.760417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.716729"
                                 y3="3.977104"
                                 z3="0.290009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.479122"
                                 y3="4.161419"
                                 z3="0.198527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.146838"
                                 y3="-1.937548"
                                 z3="0.948476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.455265"
                                 y3="-3.524888"
                                 z3="0.627838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                        </bondArray>
                        <formula concise="C12H14N6O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1679999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N6O/c1-6-2-4-7(5-3-6)16-11-8(10(14)19)9(13)17-12(15)18-11/h2-5,16H,13-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,15,12,13,11,8,10,16,18,9,17,5,7,6,2,4,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.1/rA:33O1NN2N2NNNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s9;;s8;s8;s11s12;s11s13;s4s5s10;s3s4s6;s1s7s10;s11;s2;s12;s13;s14;s15;s19;s19;s19;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6807463 0.2082653 0.1605564</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= 10153 NPrTT= 52444 LenC2= 8812 LenP2D= 28517.</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= 218 RedAO= T EigKep= 6.29D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 210 210 211 211 211 MxSgAt= 33 MxSgA2= 33.</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">-868.016533355723</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-867.973039121896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043494233827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.231030297646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257991175750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.298559388674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067529091028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.375320773168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076761384495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.379820590537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004499817368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381188299195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001367708659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381388710518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200411322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381407960656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019250138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381469515867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061555211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381469252865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000263003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381469868491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000615626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381469920894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381469956667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381469959200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381469959289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381469959315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-868.381469959314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-868.381469959</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">8.642595748536e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.735607157954e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.647765340076e+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=290340040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164164 IEndB=      164164 NGot=   402653184 MDV=   117564765</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117564765 LenY=   117516800</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=  23871 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652632 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=290185749.</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= 23871 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 7.62D+02 1.73D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.63D+02 2.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 5.94D-01 7.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 3.81D-04 1.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 7.99D-08 2.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 7.14D-12 2.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.70D-15 2.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 488 with 102 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 203.94 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">315.387 -1.196 217.629 -0.403 2.935 78.804</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">551.611 -17.654 473.030 -2.243 14.754 120.926</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">PT2113.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T15:13:49.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.73922 -14.02392 -14.02321 -14.01754 -14.01714 -13.98805 -13.98396 -10.01399 -10.00545 -9.99588 -9.98747 -9.93714 -9.91696 -9.89985 -9.89294 -9.89165 -9.88950 -9.88345 -9.88262 -0.94982 -0.92404 -0.87775 -0.86341 -0.82794 -0.81258 -0.78789 -0.75951 -0.71257 -0.68071 -0.66145 -0.62228 -0.60974 -0.57974 -0.55631 -0.53962 -0.53483 -0.51532 -0.50552 -0.49420 -0.48089 -0.46651 -0.44538 -0.42672 -0.42085 -0.40998 -0.40386 -0.40202 -0.38683 -0.37064 -0.36305 -0.36148 -0.35870 -0.35526 -0.34506 -0.32724 -0.32276 -0.30413 -0.29517 -0.28592 -0.25800 -0.24102 -0.23570 -0.21906 -0.21518 -0.21186 -0.20037 -0.19804 -0.17014</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.06435 -0.04209 -0.02404 0.00510 0.00731 0.05607 0.06546 0.07712 0.09785 0.10053 0.10521 0.10688 0.11136 0.11534 0.12121 0.13540 0.14874 0.15633 0.16181 0.17049 0.17237 0.17760 0.18249 0.18550 0.19405 0.20427 0.21653 0.21922 0.22740 0.24209 0.24629 0.25798 0.25825 0.26672 0.27518 0.27805 0.29385 0.29473 0.30141 0.30553 0.30869 0.32195 0.32839 0.34043 0.34402 0.35373 0.35994 0.36775 0.37055 0.37425 0.38024 0.38600 0.39507 0.39635 0.40652 0.41074 0.41495 0.41648 0.42750 0.43333 0.43942 0.44759 0.44876 0.45239 0.46494 0.47794 0.48218 0.48613 0.50259 0.51212 0.52144 0.52810 0.53540 0.54989 0.55829 0.58073 0.59765 0.60368 0.61677 0.64087 0.64194 0.64977 0.65871 0.67094 0.67946 0.71872 0.74382 0.74456 0.76044 0.77374 0.78530 0.79492 0.80017 0.84670 0.85951 0.87256 0.89479 0.90493 0.90775 0.92021 0.92792 0.95306 0.95912 0.97378 0.98067 0.99065 0.99985 1.01126 1.04067 1.04922 1.07500 1.08287 1.09089 1.11127 1.11983 1.15075 1.15756 1.19772 1.22568 1.25755 1.27730 1.30514 1.31385 1.37620 1.38683 1.40216 1.44163 1.49178 1.50887 1.58421 1.72131 22.29611 22.36241 22.45798 22.55910 22.56696 22.59203 22.59842 22.62898 22.66990 22.71337 22.72394 22.79917 31.44514 31.45817 31.46971 31.53592 31.56445 31.59005 41.56304</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N N 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.348601 -0.459617 -0.148272 -0.141312 -0.655486 -0.583834 -0.654242 0.412884 0.206494 -0.096991 0.454225 -0.456568 -0.327172 -0.370485 -0.392883 0.167467 -0.009054 0.187245 -0.813336 0.376115 0.237608 0.301090 0.226866 0.221689 0.222150 0.221757 0.232525 0.329580 0.333270 0.327895 0.329048 0.336095 0.333854</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O N N N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.348601 -0.083503 -0.148272 -0.141312 0.007364 0.073109 0.015706 0.412884 0.206494 -0.096991 0.454225 -0.218960 -0.026082 -0.143619 -0.171194 0.167467 -0.009054 0.187245 -0.136904</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">-1.45681209e+00 5.25297419e-01 2.07912785e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.15387363e+02 -1.19611829e+00 2.17629039e+02 -4.02863824e-01 2.93472014e+00 7.88039052e+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">-20.0171 -4.2770 -0.0005 -0.0003 0.0005 4.2919 4.9057 36.7425 43.1577</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">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|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">-19.2825 36.7308 43.1531 76.8423 83.0192 108.6433 143.6160 198.3718 206.3026 228.7415 231.7326 243.4867 283.9701 326.5350 340.3599 351.7536 355.3620 379.4271 408.2175 412.1878 463.3829 503.9387 518.0576 535.6925 544.6940 568.8340 578.1052 590.6258 601.4580 634.3632 665.6304 691.5750 706.8324 720.6010 733.1420 743.2566 761.1879 763.5521 788.8595 825.1901 835.7479 851.1576 942.7352 950.7489 965.3046 984.4390 987.7271 995.5267 1010.1291 1045.6635 1060.8779 1113.9318 1125.6195 1133.6709 1154.3841 1190.4128 1222.9438 1273.1396 1276.1832 1315.1147 1351.9370 1371.0009 1395.5924 1400.0439 1413.5602 1428.2795 1470.2679 1472.3486 1473.3000 1498.0312 1521.6106 1538.9668 1560.2489 1575.1116 1597.1786 1603.9971 1618.0019 1628.7977 1659.7568 2969.4083 3049.3198 3079.2570 3103.2560 3113.7554 3117.7884 3137.8977 3199.1131 3484.2199 3501.1994 3560.9238 3643.1029 3651.7221 3720.7236</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">1.0229 3.9997 4.4427 5.2758 5.0026 5.5886 4.9312 6.0585 6.7940 5.3847 4.0900 3.6229 5.1067 3.1262 1.9151 3.1424 2.2873 4.7610 4.5097 2.9890 1.2172 4.9123 2.5583 1.0577 6.5547 3.8168 2.0024 1.6446 1.5284 6.6892 6.9473 4.8866 5.2373 3.0813 8.8782 6.4376 1.5887 1.9925 6.3191 1.4699 5.5578 1.2904 1.2450 2.5881 1.2182 1.4767 1.3336 3.5316 2.8267 1.5435 1.9713 1.7025 2.2224 2.0635 2.8948 1.1144 2.6969 3.6868 3.3748 1.4903 5.2286 5.1607 1.2637 4.4119 3.8246 4.6654 3.3112 1.0926 1.1547 2.9619 3.1655 5.5729 4.9022 4.7712 1.3348 1.2506 1.6540 6.1814 1.6499 1.0388 1.0946 1.0996 1.0835 1.0872 1.0906 1.0970 1.0935 1.0457 1.0445 1.0441 1.1035 1.1035 1.1058</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0002 0.0032 0.0049 0.0184 0.0203 0.0389 0.0599 0.1405 0.1704 0.1660 0.1294 0.1265 0.2426 0.1964 0.1307 0.2291 0.1702 0.4038 0.4428 0.2992 0.1540 0.7350 0.4045 0.1788 1.1458 0.7276 0.3943 0.3380 0.3258 1.5860 1.8136 1.3770 1.5417 0.9427 2.8116 2.0953 0.5423 0.6844 2.3169 0.5897 2.2872 0.5508 0.6519 1.3784 0.6688 0.8432 0.7666 2.0622 1.6993 0.9943 1.3072 1.2447 1.6591 1.5625 2.2728 0.9305 2.3764 3.5209 3.2384 1.5186 5.6305 5.7153 1.4502 5.0951 4.5026 5.6074 4.2172 1.3955 1.4767 3.9162 4.3182 7.7766 7.0312 6.9742 2.0062 1.8957 2.5512 9.6621 2.6779 5.3966 5.9967 6.1428 6.1480 6.2106 6.2464 6.3640 6.5936 7.4793 7.5441 7.8008 8.6290 8.6701 9.0198</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.5256 1.1756 2.1639 0.3600 1.2464 6.9886 2.2735 8.5516 5.1359 5.1082 4.5399 24.3833 5.5379 14.6729 54.6239 4.4176 26.9492 3.8612 2.3186 0.2756 260.2945 8.3535 33.5769 1.0488 2.7113 38.5509 44.6147 107.7113 158.1132 0.0513 28.8449 21.8378 3.5877 1.4599 1.0757 2.8208 86.0505 25.1758 42.4573 25.6482 7.3930 26.7738 27.4996 17.7142 90.7619 0.9785 2.1504 4.5316 2.8241 23.1797 24.8137 7.0805 0.7223 6.9397 2.0412 1.5876 0.4056 48.7871 17.7532 6.6784 36.6800 87.7765 3.1961 205.4094 103.1150 218.9948 161.2050 17.2274 2.4866 316.0374 13.3124 252.2240 1568.4310 126.1052 175.1815 630.2222 103.0590 9.3898 237.5674 61.8674 26.7205 18.5958 277.1699 25.8207 24.8049 20.9150 7.5506 55.8081 49.0916 120.5378 55.3167 31.6901 43.9289</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 7 7 7 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 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.29 0.50 0.03 -0.25 -0.49 -0.07 0.59 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.06 0.00 -0.01 0.11 0.00 -0.01 0.10 0.01 0.00 -0.02 0.02 0.01 -0.16 0.00 -0.01 0.13 -0.05 0.00 -0.13 0.00 -0.01 0.07 0.00 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 -0.01 0.21 0.00 0.01 -0.12 0.00 0.00 0.14 0.00 0.02 -0.20 0.01 0.00 -0.06 0.00 -0.01 0.07 -0.01 0.00 -0.02 0.00 0.02 -0.16 0.00 -0.01 0.12 0.00 -0.02 0.37 0.00 0.01 -0.21 0.00 -0.01 0.25 0.00 0.03 -0.36 0.04 -0.04 -0.09 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                        id="a27"
                        x3="6.434364"
                        y3="-0.807504"
                        z3="1.154243"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.180179"
                        y3="-0.416769"
                        z3="0.028115"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.604939"
                        y3="1.172884"
                        z3="0.510089"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.860576"
                        y3="-3.849211"
                        z3="-0.886075"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.632861"
                        y3="-3.933916"
                        z3="-0.900256"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.915057"
                        y3="2.301003"
                        z3="-1.051454"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.15464"
                        y3="3.799335"
                        z3="-0.524673"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.1679999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14N6O/c1-6-2-4-7(5-3-6)16-11-8(10(14)19)9(13)17-12(15)18-11/h2-5,16H,13-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,15,12,13,11,8,10,16,18,9,17,5,7,6,2,4,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.1/rA:33O1NN2N2NNNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s9;;s8;s8;s11s12;s11s13;s4s5s10;s3s4s6;s1s7s10;s11;s2;s12;s13;s14;s15;s19;s19;s19;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
