<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-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="-2.15693"
                        y3="1.74254"
                        z3="0.00291"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.08253"
                        y3="-0.29238"
                        z3="0.00327"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.99944"
                        y3="1.47199"
                        z3="-0.00103"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.64237"
                        y3="1.4850"
                        z3="0.00122"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.41475"
                        y3="-3.25888"
                        z3="-0.00236"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.03132"
                        y3="-0.37774"
                        z3="-0.0069"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.58627"
                        y3="-0.25241"
                        z3="0.00742"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.24779"
                        y3="0.5413"
                        z3="0.00419"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.66052"
                        y3="-1.10581"
                        z3="1.27881"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.66007"
                        y3="-1.12062"
                        z3="-1.25393"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.71815"
                        y3="0.78306"
                        z3="0.00098"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.24224"
                        y3="0.16053"
                        z3="0.00121"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.40665"
                        y3="-0.69496"
                        z3="-0.0011"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.52017"
                        y3="0.18403"
                        z3="-0.00249"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.75501"
                        y3="2.73111"
                        z3="-0.00175"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.42224"
                        y3="-2.10105"
                        z3="-0.00179"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.90388"
                        y3="-0.12276"
                        z3="-0.00489"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.93227"
                        y3="-1.92294"
                        z3="1.29008"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.65199"
                        y3="-1.56716"
                        z3="1.37965"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.4980"
                        y3="-0.50372"
                        z3="2.18208"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.93452"
                        y3="-1.94024"
                        z3="-1.25368"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.49364"
                        y3="-0.52987"
                        z3="-2.16391"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.65273"
                        y3="-1.58015"
                        z3="-1.35159"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.66442"
                        y3="1.44611"
                        z3="0.87499"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.70219"
                        y3="0.3039"
                        z3="0.00496"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.66562"
                        y3="1.43399"
                        z3="-0.8821"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.19345"
                        y3="-1.31063"
                        z3="0.00368"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.39058"
                        y3="2.80787"
                        z3="-0.90424"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.06018"
                        y3="3.59964"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.39486"
                        y3="2.80636"
                        z3="0.89782"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C11H13N5O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.15059999999988</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/C11H13N5O/c1-11(2,3)10(17)14-9-7(5-12)8(6-13)16(4)15-9/h14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,15,16,17,13,14,12,8,7,5,6,2,4,3,1/E:(1,2,3)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,12.1,13.1,15.2,17.1/rA:30O1NNN2N1N1CC3CCCC3C3C3CC2C2HHHHHHHHHHHHH/rB:;;s3;;;;s1s2s7;s7;s7;s7;s2s4;s12;s3s13;s3;s5s13;s6s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s15;s15;s15;/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-30016.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=000299646.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000299646</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 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 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="30">0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 2 3 3 3 4 5 6 7 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">8 8 12 27 4 14 15 12 16 17 8 9 10 11 18 19 20 21 22 23 24 25 26 13 14 16 17 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2047 1.4328 1.4001 1.0243 1.3571 1.3892 1.4684 1.3836 1.1579 1.1559 1.5561 1.5331 1.533 1.5341 1.0946 1.0982 1.0976 1.0946 1.0976 1.0982 1.0984 1.0945 1.0983 1.4449 1.4186 1.4062 1.4173 1.1065 1.1123 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">8 8 12 4 4 14 3 8 8 8 9 9 10 1 1 2 7 7 7 18 18 19 7 7 7 21 21 22 7 7 7 24 24 25 2 2 4 12 12 14 3 3 13 3 3 3 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 2 2 3 3 3 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">12 27 27 14 15 15 12 9 10 11 10 11 11 2 7 7 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 13 13 14 16 16 13 17 17 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">125.5441 119.3647 115.0912 112.5634 120.4171 127.0195 106.2601 109.1056 109.1811 106.879 111.3921 110.0895 110.0775 121.2562 124.9926 113.7511 113.0706 110.7158 111.7117 106.6247 107.6081 106.7714 113.0766 111.7163 110.7105 107.619 106.6086 106.7704 111.5941 111.5831 111.5999 107.7796 106.2413 107.7813 125.6841 124.821 109.4949 105.4086 126.94 127.6514 106.2731 124.5149 129.2121 110.8206 110.3736 110.8216 107.8406 109.0399 107.8438</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">5 6 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">16 17 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">13 14 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">7 28 7 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.9938</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2294</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0014</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9159</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">12 12 27 27 8 8 27 27 14 15 4 4 15 15 4 4 4 14 14 14 3 3 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 2 2 4 4 12 12 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">8 8 8 8 12 12 12 12 4 4 14 14 14 14 15 15 15 15 15 15 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">1 7 1 7 4 13 4 13 12 12 13 17 13 17 28 29 30 28 29 30 2 13 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 16 14 16 3 17 3 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">0.0149 -179.964 -179.9534 0.0677 0.0769 -179.932 -179.9536 0.0375 -0.0021 179.9948 0.0014 -179.9988 -179.9953 0.0045 -119.3516 0.0462 119.4487 60.6449 -179.9573 -60.5549 179.9942 0.002 -118.7141 61.2639 119.3346 -60.6875 0.297 -179.725 -68.4202 172.0059 53.1477 52.1857 -67.3882 173.7536 174.5873 55.0134 -63.8448 68.6036 -52.9863 -171.8428 -51.958 -173.5479 67.5956 -174.3666 64.0436 -54.8129 -59.2309 -179.8778 59.4691 59.1401 -61.5067 177.8402 -177.6857 61.6675 -58.9856 -179.9935 0.0064 -0.0012 179.9988 -0.0001 -179.9999 180.0 0.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8256 NPrTT= 42591 LenC2= 7336 LenP2D= 24199.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 196 RedAO= T EigKep= 1.17D-03 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 156</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="84">0.00229 0.00315 0.00323 0.00329 0.00630 0.00787 0.01258 0.01315 0.01471 0.01622 0.01690 0.01695 0.01721 0.01839 0.01855 0.01935 0.02008 0.04645 0.05113 0.05284 0.05290 0.05481 0.05514 0.05599 0.05646 0.05651 0.07143 0.07391 0.07764 0.08142 0.14644 0.14890 0.15189 0.15333 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16017 0.16104 0.16136 0.19690 0.21508 0.24705 0.25000 0.25031 0.25091 0.25119 0.25463 0.26893 0.28904 0.29048 0.29143 0.30858 0.32543 0.32974 0.32976 0.33864 0.33866 0.33881 0.33893 0.33946 0.34018 0.34284 0.34295 0.34445 0.36491 0.37052 0.37297 0.41889 0.42729 0.43653 0.44704 0.45256 0.46265 0.47296 0.51342 0.90891 1.13125 1.29821</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.18090955D-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">0.00124426 0.00000265 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000242 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="146">2.37377 2.67434 2.63547 1.93402 2.62857 2.61759 2.77392 2.59319 2.26446 2.26185 2.93943 2.94470 2.94459 2.92382 2.09096 2.08822 2.08750 2.09107 2.08751 2.08820 2.08450 2.08837 2.08464 2.72580 2.68541 2.67756 2.68037 2.08430 2.07603 2.08429 2.23416 2.04079 2.00824 1.97314 2.07619 2.23386 1.82012 1.91673 1.91909 1.88594 1.91927 1.91130 1.91118 2.12985 2.16765 1.98569 1.97051 1.90838 1.93910 1.87199 1.88533 1.88551 1.97134 1.93933 1.90816 1.88546 1.87106 1.88540 1.93851 1.91445 1.93874 1.89946 1.87235 1.89919 2.17978 2.15797 1.94544 1.83358 2.20101 2.24860 1.85251 2.15114 2.27954 1.93003 1.86625 1.92999 1.91490 1.90737 1.91497 3.08767 3.13015 3.14179 3.14710 0.00071 -3.13984 -3.13920 0.00343 0.00296 -3.13888 -3.14028 0.00106 0.00003 3.14141 -0.00010 3.14149 -3.14145 0.00015 -2.08284 0.00116 2.08523 1.05849 -3.14069 -1.05661 3.14141 0.00005 -2.07424 1.06628 2.09477 -1.04789 0.00966 -3.13300 -1.13172 3.06904 0.98947 0.98235 -1.10008 3.10353 3.08316 1.00073 -1.07884 1.13433 -0.98778 -3.06721 -0.97832 -3.10043 1.10333 -3.07921 1.08187 -0.99756 -1.03815 -3.13860 1.04431 1.04919 -1.05127 3.13164 -3.12826 1.05447 -1.04580 -3.14147 0.00023 -0.00010 -3.14159 0.00012 -3.14148 -3.14159 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">-0.00011 0.00008 0.00001 -0.00003 0.00006 -0.00001 -0.00009 -0.00006 0.00031 0.00027 0.00007 0.00000 0.00000 -0.00005 0.00006 0.00005 0.00007 0.00006 0.00007 0.00005 0.00006 0.00004 0.00007 0.00000 0.00002 0.00013 0.00000 -0.00003 0.00000 -0.00003 -0.00006 0.00004 0.00002 -0.00005 0.00004 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00006 0.00013 -0.00007 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00003 -0.00003 -0.00001 0.00004 0.00003 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00013 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="146">-0.00007 0.00017 -0.00010 -0.00003 -0.00023 0.00013 0.00004 -0.00002 0.00027 0.00029 0.00022 0.00000 0.00001 0.00006 0.00009 0.00007 0.00006 0.00008 0.00006 0.00007 0.00005 0.00007 0.00005 -0.00011 0.00018 0.00009 -0.00011 -0.00004 -0.00002 -0.00004 0.00012 -0.00034 0.00022 0.00000 0.00019 -0.00019 0.00009 0.00004 -0.00001 -0.00010 0.00008 -0.00002 -0.00001 0.00005 0.00017 -0.00022 0.00001 -0.00008 0.00002 -0.00002 0.00005 0.00002 -0.00001 0.00002 -0.00007 0.00005 0.00000 0.00002 -0.00002 -0.00012 -0.00002 0.00002 0.00011 0.00003 -0.00014 0.00014 0.00000 -0.00001 0.00011 -0.00011 -0.00008 0.00007 0.00001 -0.00007 -0.00003 -0.00007 0.00008 0.00001 0.00008 0.00016 -0.00030 -0.00003 -0.00049 -0.00001 0.00001 -0.00004 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00006 -0.00002 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00000 -0.00014 -0.00016 -0.00026 -0.00028 -0.00019 -0.00021 -0.00024 -0.00017 -0.00015 -0.00017 -0.00010 -0.00008 -0.00013 -0.00006 -0.00005 0.00022 0.00015 0.00016 0.00012 0.00005 0.00006 0.00009 0.00002 0.00004 -0.00011 -0.00005 0.00001 -0.00013 -0.00007 -0.00001 -0.00004 0.00002 0.00008 0.00002 0.00000 0.00002 0.00001 -0.00004 -0.00002 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">-0.00009 0.00008 0.00017 -0.00004 0.00027 -0.00014 -0.00029 -0.00006 -0.00008 -0.00013 0.00010 -0.00004 -0.00006 -0.00026 0.00007 0.00007 0.00013 0.00008 0.00013 0.00007 0.00012 0.00005 0.00014 0.00009 -0.00012 0.00018 0.00012 -0.00002 0.00000 -0.00003 -0.00044 0.00058 -0.00014 -0.00021 0.00001 0.00020 0.00005 -0.00034 -0.00001 0.00000 0.00016 0.00010 0.00009 -0.00029 0.00037 -0.00008 -0.00015 0.00014 0.00010 0.00009 -0.00001 -0.00017 -0.00003 0.00013 0.00010 0.00000 -0.00003 -0.00019 0.00011 -0.00001 0.00014 -0.00003 -0.00015 -0.00006 0.00029 -0.00030 0.00001 -0.00010 -0.00010 0.00020 0.00025 -0.00002 -0.00023 0.00013 0.00008 0.00011 -0.00015 -0.00004 -0.00014 -0.00113 0.00306 -0.00066 -0.00423 -0.00056 0.00098 -0.00045 0.00109 0.00018 0.00022 0.00007 0.00011 -0.00018 -0.00008 0.00030 0.00013 0.00019 0.00002 0.00007 0.00001 -0.00004 0.00018 0.00013 0.00007 0.00003 -0.00001 0.00165 0.00008 0.00168 0.00010 0.00157 0.00000 -0.00055 -0.00066 -0.00060 -0.00067 -0.00079 -0.00072 -0.00040 -0.00052 -0.00045 0.00088 0.00081 0.00090 0.00121 0.00113 0.00122 0.00093 0.00086 0.00095 0.00035 0.00033 0.00032 0.00000 -0.00002 -0.00003 0.00031 0.00029 0.00028 0.00014 0.00001 0.00018 0.00005 -0.00027 -0.00010 -0.00014 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">-0.00016 0.00025 0.00006 -0.00007 0.00004 -0.00001 -0.00024 -0.00008 0.00018 0.00016 0.00032 -0.00004 -0.00004 -0.00020 0.00016 0.00014 0.00019 0.00016 0.00019 0.00014 0.00017 0.00012 0.00019 -0.00002 0.00005 0.00027 0.00001 -0.00007 -0.00002 -0.00007 -0.00032 0.00024 0.00008 -0.00021 0.00021 0.00001 0.00014 -0.00030 -0.00002 -0.00010 0.00025 0.00008 0.00008 -0.00024 0.00054 -0.00029 -0.00014 0.00006 0.00012 0.00007 0.00004 -0.00016 -0.00004 0.00015 0.00003 0.00005 -0.00003 -0.00017 0.00009 -0.00013 0.00012 -0.00001 -0.00004 -0.00003 0.00015 -0.00016 0.00001 -0.00011 0.00001 0.00010 0.00017 0.00006 -0.00022 0.00007 0.00004 0.00005 -0.00006 -0.00003 -0.00006 -0.00097 0.00277 -0.00069 -0.00472 -0.00057 0.00099 -0.00049 0.00107 0.00013 0.00018 0.00006 0.00010 -0.00021 -0.00008 0.00034 0.00016 0.00020 0.00002 0.00000 -0.00001 -0.00003 0.00015 0.00013 0.00012 0.00003 -0.00001 0.00152 -0.00008 0.00141 -0.00019 0.00138 -0.00022 -0.00078 -0.00083 -0.00075 -0.00084 -0.00089 -0.00080 -0.00054 -0.00058 -0.00050 0.00110 0.00096 0.00106 0.00133 0.00118 0.00128 0.00102 0.00088 0.00098 0.00024 0.00028 0.00033 -0.00013 -0.00009 -0.00004 0.00027 0.00031 0.00036 0.00016 0.00001 0.00020 0.00005 -0.00031 -0.00011 -0.00016 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">2.37360 2.67459 2.63553 1.93395 2.62860 2.61758 2.77368 2.59311 2.26464 2.26200 2.93975 2.94467 2.94455 2.92362 2.09111 2.08836 2.08769 2.09123 2.08770 2.08834 2.08467 2.08849 2.08483 2.72578 2.68546 2.67784 2.68037 2.08423 2.07601 2.08422 2.23384 2.04102 2.00832 1.97293 2.07640 2.23386 1.82026 1.91643 1.91908 1.88585 1.91952 1.91138 1.91126 2.12960 2.16818 1.98540 1.97037 1.90845 1.93922 1.87206 1.88536 1.88535 1.97131 1.93948 1.90819 1.88550 1.87103 1.88522 1.93860 1.91433 1.93886 1.89944 1.87232 1.89916 2.17993 2.15781 1.94545 1.83347 2.20102 2.24869 1.85267 2.15120 2.27931 1.93010 1.86629 1.93004 1.91484 1.90734 1.91492 3.08670 3.13292 3.14110 3.14238 0.00015 -3.13885 -3.13969 0.00450 0.00310 -3.13870 -3.14023 0.00116 -0.00017 3.14132 0.00024 -3.14153 -3.14125 0.00016 -2.08284 0.00115 2.08520 1.05864 -3.14055 -1.05650 3.14145 0.00004 -2.07272 1.06620 2.09619 -1.04807 0.01104 -3.13322 -1.13250 3.06821 0.98872 0.98151 -1.10097 3.10273 3.08262 1.00015 -1.07934 1.13543 -0.98683 -3.06615 -0.97699 -3.09925 1.10461 -3.07818 1.08275 -0.99658 -1.03790 -3.13832 1.04464 1.04906 -1.05136 3.13161 -3.12798 1.05479 -1.04544 -3.14131 0.00024 0.00010 -3.14154 -0.00020 -3.14159 3.14144 0.00005</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">0.000306 0.000047 0.007932 0.001245</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">-7.174317e-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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 2 3 3 3 4 5 6 7 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">8 8 12 27 4 14 15 12 16 17 8 9 10 11 18 19 20 21 22 23 24 25 26 13 14 16 17 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2561 1.4152 1.3946 1.0234 1.391 1.3852 1.4679 1.3723 1.1983 1.1969 1.5555 1.5583 1.5582 1.5472 1.1065 1.105 1.1047 1.1065 1.1047 1.105 1.1031 1.1051 1.1031 1.4424 1.4211 1.4169 1.4184 1.103 1.0986 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">8 8 12 4 4 14 3 8 8 8 9 9 10 1 1 2 7 7 7 18 18 19 7 7 7 21 21 22 7 7 7 24 24 25 2 2 4 12 12 14 3 3 13 3 3 3 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 2 2 3 3 3 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">12 27 27 14 15 15 12 9 10 11 10 11 11 2 7 7 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 13 13 14 16 16 13 17 17 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">128.0077 116.9284 115.0638 113.0525 118.9571 127.9905 104.2852 109.8207 109.956 108.0565 109.9661 109.5094 109.5023 122.0312 124.197 113.7718 112.9018 109.3423 111.1024 107.2572 108.0213 108.0317 112.9497 111.1154 109.3295 108.0287 107.204 108.0252 111.0686 109.6902 111.0817 108.8308 107.278 108.8156 124.8919 123.6428 111.4653 105.0562 126.1086 128.8352 106.1409 123.2513 130.6078 110.5826 106.9284 110.5804 109.7158 109.2843 109.7199</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">5 6 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">16 17 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">13 14 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">7 28 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.9103</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3447</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0112</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">12 12 27 27 8 8 27 27 14 15 4 4 15 15 4 4 4 14 14 14 3 3 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 2 2 4 4 12 12 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">8 8 8 8 12 12 12 12 4 4 14 14 14 14 15 15 15 15 15 15 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">1 7 1 7 4 13 4 13 12 12 13 17 13 17 28 29 30 28 29 30 2 13 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 16 14 16 3 17 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">0.041 -179.8994 -179.8628 0.1968 0.1698 -179.8448 -179.9249 0.0605 0.0018 179.9893 -0.0055 -180.0056 -179.9916 0.0083 -119.3382 0.0666 119.4751 60.6472 -179.9481 -60.5396 179.9896 0.0026 -118.8453 61.0936 120.0217 -60.0394 0.5534 -179.5077 -64.8425 175.8429 56.6923 56.2844 -63.0302 177.8192 176.652 57.3375 -61.8132 64.9922 -56.5959 -175.7383 -56.0535 -177.6416 63.216 -176.4255 61.9864 -57.156 -59.4814 -179.8287 59.8347 60.114 -60.2333 179.43 -179.236 60.4167 -59.9199 -179.9931 0.013 -0.0059 -179.9998 0.0066 -179.9933 180.0003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.156932"
                                 y3="1.742543"
                                 z3="0.002913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.082528"
                                 y3="-0.292379"
                                 z3="0.003274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.999443"
                                 y3="1.471985"
                                 z3="-0.001027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.642369"
                                 y3="1.485004"
                                 z3="0.001215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.41475"
                                 y3="-3.258875"
                                 z3="-0.002358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.031317"
                                 y3="-0.377738"
                                 z3="-0.006899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.58627"
                                 y3="-0.252407"
                                 z3="0.007417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.247786"
                                 y3="0.541296"
                                 z3="0.004185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.660519"
                                 y3="-1.105811"
                                 z3="1.278812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.660067"
                                 y3="-1.120623"
                                 z3="-1.253927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.718148"
                                 y3="0.783058"
                                 z3="0.000975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.242241"
                                 y3="0.16053"
                                 z3="0.001206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.406649"
                                 y3="-0.694958"
                                 z3="-0.001096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.520168"
                                 y3="0.184031"
                                 z3="-0.002487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.755006"
                                 y3="2.731107"
                                 z3="-0.001751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.422243"
                                 y3="-2.101047"
                                 z3="-0.001792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.903878"
                                 y3="-0.122759"
                                 z3="-0.004885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.932266"
                                 y3="-1.922942"
                                 z3="1.290075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.651994"
                                 y3="-1.567164"
                                 z3="1.379651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.497997"
                                 y3="-0.503718"
                                 z3="2.182075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.934521"
                                 y3="-1.940244"
                                 z3="-1.25368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.493638"
                                 y3="-0.529867"
                                 z3="-2.163912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.652735"
                                 y3="-1.580154"
                                 z3="-1.351586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.66442"
                                 y3="1.446108"
                                 z3="0.874986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.702194"
                                 y3="0.303899"
                                 z3="0.004961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.66562"
                                 y3="1.433988"
                                 z3="-0.882102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.193448"
                                 y3="-1.310634"
                                 z3="0.003675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.390576"
                                 y3="2.807871"
                                 z3="-0.904236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.060184"
                                 y3="3.599643"
                                 z3="0.000595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.394857"
                                 y3="2.806357"
                                 z3="0.897821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H13N5O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.15059999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13N5O/c1-11(2,3)10(17)14-9-7(5-12)8(6-13)16(4)15-9/h14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,15,16,17,13,14,12,8,7,5,6,2,4,3,1/E:(1,2,3)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,12.1,13.1,15.2,17.1/rA:30O1NNN2N1N1CC3CCCC3C3C3CC2C2HHHHHHHHHHHHH/rB:;;s3;;;;s1s2s7;s7;s7;s7;s2s4;s12;s3s13;s3;s5s13;s6s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9073001 0.2543846 0.2082108</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            dictRef="x:label"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">24.5591 0.0089 -0.0325</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8617 -5.3894 6.2511 24.5591 0.0089 -0.0325</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-118.3634 71.3035 -0.5357 30.9277 34.6833 0.1255 13.3157 3.9140 -0.1384 -0.0439</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5837.7733 -1540.9668 -276.8407 137.4108 4.9013 96.6409 -0.2790 4.0375 -0.0177 -1066.4898 -897.9459 -276.5038 -0.2071 1.2993 -31.8689</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="-2.203434"
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                                 z3="0.003772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.077052"
                                 y3="-0.202451"
                                 z3="0.001843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="2.040863"
                                 y3="1.472228"
                                 z3="0.000734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="0.651454"
                                 y3="1.538194"
                                 z3="0.003849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="1.207325"
                                 y3="-3.279956"
                                 z3="-0.013532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.074559"
                                 y3="-0.396665"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.17339"
                                 z3="-0.004648">
                              <property dictRef="g:atomicType">
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                                 y3="-0.143676"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-4.604745"
                                 y3="-1.642812"
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                                 x3="-3.5505"
                                 y3="-0.497033"
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                                 id="a22"
                                 x3="-3.541702"
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                                 z3="-2.182494">
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                                 x3="-5.706854"
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                                 z3="-0.898211">
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                                 x3="-1.20489"
                                 y3="-1.217873"
                                 z3="-0.000099">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="3.443951"
                                 y3="2.788632"
                                 z3="-0.898183">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a29"
                                 x3="2.085221"
                                 y3="3.545561"
                                 z3="0.008399">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="3.449526"
                                 y3="2.781792"
                                 z3="0.900843">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H13N5O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.15059999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13N5O/c1-11(2,3)10(17)14-9-7(5-12)8(6-13)16(4)15-9/h14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,15,16,17,13,14,12,8,7,5,6,2,4,3,1/E:(1,2,3)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,12.1,13.1,15.2,17.1/rA:30O1NNN2N1N1CC3CCCC3C3C3CC2C2HHHHHHHHHHHHH/rB:;;s3;;;;s1s2s7;s7;s7;s7;s2s4;s12;s3s13;s3;s5s13;s6s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.338032 0.000000 4.260757 3.539201 0.000000 2.871473 2.453076 1.390978 0.000000 6.157334 3.832708 4.824754 4.850141 0.000000 7.615811 6.154688 3.563173 4.827809 4.823783 0.000000 2.488724 2.489371 5.861522 4.575655 5.661448 8.642259 0.000000 1.256143 1.415199 4.379300 3.051057 5.189432 7.389745 1.555477 0.000000 3.532900 3.006038 6.369372 5.202702 5.461118 8.834613 1.558270 2.547835 0.000000 3.542578 2.998590 6.369966 5.206130 5.435207 8.825719 1.558211 2.549897 2.552344 0.000000 2.774914 3.800013 6.833205 5.462506 7.198759 9.896318 1.547219 2.511037 2.536226 2.536066 0.000000 2.940398 1.394631 2.181717 1.372257 3.634225 4.864421 3.844218 2.525557 4.307531 4.302741 5.032566 0.000000 4.379104 2.500916 2.243327 2.326449 2.614261 3.705264 4.964822 3.841723 5.197452 5.186119 6.297634 1.442432 0.000000 5.013031 3.618821 1.385167 2.315691 3.695208 2.615257 6.102149 4.789313 6.421900 6.415365 7.299929 2.272649 1.421055 0.000000 5.090879 4.865327 1.467898 2.463056 6.212180 3.852733 7.030235 5.490690 7.611344 7.616130 7.817686 3.576174 3.682739 2.564470 0.000000 5.281554 3.050129 3.631363 3.686635 1.198299 4.116511 5.226131 4.462901 5.214296 5.194404 6.707424 2.548945 1.416906 2.559743 5.034272 0.000000 6.424138 4.982095 2.466793 3.662288 4.136669 1.196918 7.471464 6.197271 7.711478 7.703138 8.705716 3.673182 2.579741 1.418390 3.066564 3.232883 0.000000 4.012097 2.776147 6.072589 5.067608 4.486453 8.164926 2.234832 2.871208 1.106486 2.807446 3.523009 3.972541 4.589736 5.897706 7.412365 4.376241 7.094214 0.000000 4.436604 4.033256 7.457776 6.284030 6.184593 9.849996 2.188601 3.504684 1.105039 2.807243 2.744290 5.367890 6.206516 7.473751 8.706018 6.090297 8.742639 1.780698 0.000000 3.484665 3.324153 6.323883 5.160912 5.940939 8.905130 2.210876 2.777498 1.104657 3.523342 2.807732 4.451936 5.404689 6.496227 7.461622 5.581830 7.784375 1.789094 1.788041 0.000000 4.023625 2.770938 6.076844 5.074816 4.455453 8.158141 2.235419 2.875686 2.806413 1.106545 3.523189 3.970594 4.579637 5.893740 7.421134 4.354180 7.088106 2.607206 3.156295 3.825751 0.000000 3.500736 3.310335 6.322332 5.164549 5.897191 8.886934 2.210992 2.779571 3.523407 1.104662 2.809166 4.441412 5.383084 6.482260 7.467596 5.546976 7.767199 3.825546 3.827007 4.385733 1.789230 0.000000 4.443571 4.028323 7.458676 6.287048 6.163546 9.843068 2.188375 3.505995 2.808605 1.105028 2.742417 5.364648 6.198051 7.468946 8.710363 6.074764 8.736236 3.160800 2.610677 3.827185 1.780127 1.787963 0.000000 2.704496 4.087709 6.824139 5.449819 7.620250 10.006938 2.199479 2.754167 2.789679 3.508778 1.103069 5.191937 6.513411 7.407346 7.699956 7.045664 8.815824 3.830748 3.094733 2.608069 4.394011 3.820296 3.767920 0.000000 3.873563 4.646740 7.852463 6.498856 7.737832 10.797586 2.183437 3.480716 2.770560 2.771918 1.105120 5.957098 7.138993 8.229077 8.885586 7.388903 9.617474 3.781629 2.516839 3.157490 3.781787 3.161883 2.516562 1.795827 0.000000 2.716232 4.085288 6.826830 5.454494 7.607792 10.003243 2.199702 2.757336 3.509102 2.788143 1.103145 5.190967 6.508595 7.405267 7.705857 7.036326 8.812551 4.393792 3.768758 3.820175 3.830651 2.608161 3.089797 1.776659 1.795717 0.000000 3.222836 1.023439 4.215633 3.322941 3.173508 6.332928 2.557281 2.088561 2.753108 2.734639 4.060906 2.049812 2.641541 3.978290 5.625931 2.671412 5.221278 2.210846 3.673230 3.297775 2.189606 3.268942 3.660605 4.485145 4.718144 4.477974 0.000000 5.796062 5.495097 2.123587 3.189873 6.527853 3.686875 7.688405 6.168570 8.374878 8.100006 8.494345 4.192259 4.126922 2.913337 1.102964 5.391523 3.098688 8.143402 9.452881 8.326795 7.858036 7.843099 9.204752 8.472963 9.554103 8.287457 6.202448 0.000000 4.613009 4.903836 2.073821 2.466826 6.881778 4.947489 6.799951 5.245331 7.489059 7.498634 7.387283 3.793083 4.275612 3.400390 1.098590 5.684259 4.113540 7.451095 8.567699 7.274639 7.464710 7.289474 8.575950 7.189190 8.482328 7.198977 5.789233 1.800272 0.000000 5.799630 5.495800 2.123555 3.190664 6.527507 3.684266 7.689319 6.170542 8.094476 8.377038 8.499023 4.192776 4.126739 2.912666 1.102958 5.391181 3.097228 7.845232 9.199315 7.838799 8.146250 8.330917 9.454662 8.289026 9.557372 8.484734 6.202629 1.799048 1.800312 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8940520 0.2540024 0.2073598</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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8256 NPrTT= 42591 LenC2= 7323 LenP2D= 24169.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 196 RedAO= T EigKep= 1.21D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30.</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">-774.523915856652</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.901242676465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.622673180188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.488031470876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.586788794411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.829816357795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.341784886919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.833572391122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003756033326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.884256672560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050684281439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887066460533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002809787973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887235801910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169341377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887262383556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026581646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887273181831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010798275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887276108045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002926214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887277571716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001463671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887187697040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000089874675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887187790032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887187898558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887188031957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887188059922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887188060989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887188061074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887188061090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.887188061101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-774.887188061</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.717716473565e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.064315184182e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.387562968641e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   939524096 MDV=   753017416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017416 LenY=   752978559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.14289654e+00 8.54915182e-01 4.00794207e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003402022 0.073247385 -0.000065563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004148849 0.004297805 0.000011577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016971902 -0.005335354 -0.000023572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028949696 0.000666116 0.000049481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001601397 -0.089305970 -0.000040539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.090075982 -0.019985232 -0.000158370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004435882 0.008133100 -0.000072126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000601650 -0.072017360 0.000035276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003296708 -0.003713073 0.006885575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003279872 -0.003792756 -0.006820730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002577689 0.006739721 0.000034421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010076024 0.004596218 -0.000005512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004260023 0.009736026 0.000010486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001599381 -0.000637333 0.000000557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001252717 0.010563498 -0.000003317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001473264 0.078718063 0.000034953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.088318183 0.021463722 0.000154115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005568731 -0.005405123 -0.000165342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004834104 -0.001792871 -0.001445696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001137035 0.003498347 0.003538444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005542927 -0.005434153 0.000233243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001151524 0.003447580 -0.003590528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004809313 -0.001760546 0.001460571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001180295 0.001531810 0.003411157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004964947 -0.005854754 0.000032904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001174906 0.001519248 -0.003487264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001693384 0.001823045 -0.000007404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000706941 -0.002025227 0.001686151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000215363 -0.010894850 -0.000008263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000716199 -0.002027079 -0.001684685</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.090075982</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022060069</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-774.900767288002</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901085936070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000318648069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901083536179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002399891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901087518745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003982565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901093830870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006312125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901041772124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000052058746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901041957103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901041836084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000121018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901042028168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901042033759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901042034388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901042034469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901042034522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901042034506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-774.901042035</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.711182689598e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.051843470551e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.381688785229e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   939524096 MDV=   753017416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017416 LenY=   752978559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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>
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                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T17:53:41.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">1.13254 0.85914 0.97903 0.85607 1.33334 1.04482 0.99477 0.41687 0.19941 0.36215 1.15911 0.83111 0.82228 0.74072 0.95567 1.00056 1.17644 0.10022 0.16583 0.47209 1.15930 0.83089 0.83882 0.72394 0.92947 0.98944 1.11642 0.07682 0.11571 0.39096 1.16011 0.82985 0.91717 0.82850 0.80955 1.07288 0.92401 -0.00961 0.20023 0.28834 1.16047 0.82958 0.95416 0.78268 0.79006 1.06044 0.84249 0.20855 0.15640 0.23184 1.16050 0.82954 0.95828 0.78677 1.05438 0.80003 0.82890 0.16001 0.19861 0.22500 1.17438 0.81395 0.72343 0.52670 0.84825 0.86449 0.85495 0.08781 0.02135 -0.00427 1.17461 0.81395 0.79011 0.28916 0.87557 0.86252 0.71863 0.09716 0.02116 0.16940 1.17427 0.81428 0.72471 0.70305 0.92246 0.89839 0.87855 0.22580 0.19318 0.15314 1.17427 0.81428 0.72466 0.70352 0.92241 0.89696 0.88013 0.22597 0.19109 0.15538 1.17425 0.81427 0.72482 0.70420 0.86960 0.90171 0.93491 0.16034 0.15284 0.24850 1.17431 0.81409 0.77377 0.25879 0.86563 0.86968 0.84529 -0.07908 0.08702 0.19595 1.17415 0.81402 0.73987 0.44379 0.89180 0.87882 0.90599 -0.07894 0.01830 0.25368 1.17421 0.81410 0.75418 0.28838 0.90314 0.83379 0.89097 -0.06799 -0.09373 0.18850 1.17422 0.81440 0.73964 0.70661 0.93201 0.79862 0.97233 0.16239 0.11057 0.19040 1.17453 0.81362 0.78216 0.29670 0.79921 0.94995 0.79931 0.26236 0.12713 0.20563 1.17451 0.81373 0.78448 0.24887 0.94045 0.81385 0.80353 0.14030 0.23960 0.20664 0.51275 0.28719 0.50904 0.26423 0.50945 0.25547 0.51288 0.28741 0.50945 0.25548 0.50902 0.26402 0.50910 0.25831 0.51087 0.28605 0.50916 0.25912 0.49099 0.17553 0.50747 0.23989 0.50421 0.21644 0.50747 0.23993</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.178147 -0.424031 -0.171765 -0.021029 -0.016676 -0.002015 0.088963 0.187738 -0.687830 -0.688660 -0.685441 0.194557 -0.041464 0.314454 -0.601186 -0.210598 -0.165938 0.200060 0.226724 0.235079 0.199711 0.235069 0.226963 0.232585 0.203082 0.231716 0.333482 0.252641 0.279350 0.252605</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">-9.38748058e-01 7.23220646e-01 8.22248106e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3861 1.8382 0.0209</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0121</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.5472 -111.4265 -98.3867</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">24.4474 0.0562 -0.0668</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2396 -6.6397 6.4001 24.4474 0.0562 -0.0668</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-109.4654 63.3699 -0.2204 36.5733 28.4054 0.3932 14.0422 3.1489 0.1881 -0.0676</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5852.5843 -1576.4708 -279.6225 141.3167 6.4371 73.0985 -2.2731 5.0959 -1.4236 -1068.2482 -902.9423 -281.5633 -0.6337 1.9022 -35.9599</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">-774.901042</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.778E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.131E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.1781421,-4.9364438,4.7583018,18.1760446,0.0417801,-0.0496973</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H13N5O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9387481 0.7232206 0.0082225</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.20343381"
                        y3="1.84636653"
                        z3="0.00377238">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000076502 -0.000107239 0.000013022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000035658 -0.000167275 0.000013938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000129175 0.000119564 -0.000015536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000068320 -0.000093233 0.000009661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019132 -0.000307163 0.000007539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000251772 -0.000091806 -0.000055408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000121055 -0.000132984 -0.000018114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000090114 0.000280279 -0.000016171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000033059 0.000050505 -0.000036758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021235 0.000059692 0.000054562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000099243 -0.000058580 0.000005666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000031604 0.000146516 0.000007123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000030861 0.000042995 -0.000008778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000053211 0.000042443 -0.000028898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000015133 -0.000082689 -0.000002449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000018823 0.000179523 -0.000015271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000251028 0.000092538 0.000106436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000047420 -0.000034354 -0.000013701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000051916 -0.000009885 0.000011773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005130 0.000031387 0.000061072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000038660 -0.000048465 0.000009000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004877 0.000027416 -0.000063745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000047155 -0.000014256 -0.000011876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002023 0.000041089 0.000044277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000030229 -0.000031897 -0.000000636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006393 0.000042903 -0.000052067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009009 0.000028395 -0.000002776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000012217 -0.000000274 0.000022581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005728 -0.000002353 -0.000000363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000013170 -0.000002793 -0.000024103</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.07705151"
                        y3="-0.20245138"
                        z3="0.00184281"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.04086338"
                        y3="1.47222837"
                        z3="0.0007336"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.6514544"
                        y3="1.53819383"
                        z3="0.00384856"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.20732498"
                        y3="-3.27995624"
                        z3="-0.0135322"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.07455945"
                        y3="-0.3966653"
                        z3="-0.01046689"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.56618869"
                        y3="-0.23609111"
                        z3="0.00767321"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.24886575"
                        y3="0.59104499"
                        z3="0.00387518"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.63386428"
                        y3="-1.11605107"
                        z3="1.29192279"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.63058021"
                        y3="-1.13946784"
                        z3="-1.26031122"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.7545579"
                        y3="0.75464053"
                        z3="-0.00306879"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.25015752"
                        y3="0.22592905"
                        z3="0.0003017"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.37949824"
                        y3="-0.67138514"
                        z3="-0.00498609"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.52219362"
                        y3="0.17339002"
                        z3="-0.00464812"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.81166965"
                        y3="2.72145847"
                        z3="0.0030596"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.32114007"
                        y3="-2.08708146"
                        z3="-0.00958051"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.90468543"
                        y3="-0.14367568"
                        z3="-0.0087116"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.8408547"
                        y3="-1.88685791"
                        z3="1.32802744"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.60474535"
                        y3="-1.64281194"
                        z3="1.32392216"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.55050023"
                        y3="-0.49703327"
                        z3="2.20304004"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.84026697"
                        y3="-1.91373903"
                        z3="-1.27904021"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.54170207"
                        y3="-0.53783799"
                        z3="-2.18249417"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.6027833"
                        y3="-1.66407595"
                        z3="-1.28666747"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.72638382"
                        y3="1.41726065"
                        z3="0.87835194"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.70685444"
                        y3="0.19393413"
                        z3="0.00248411"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.7261228"
                        y3="1.39872251"
                        z3="-0.89821067"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.20489043"
                        y3="-1.21787319"
                        z3="-0.0000992"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.44395052"
                        y3="2.78863198"
                        z3="-0.89818304"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.08522146"
                        y3="3.54556108"
                        z3="0.00839943"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.44952553"
                        y3="2.78179238"
                        z3="0.90084321"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.15059999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13N5O/c1-11(2,3)10(17)14-9-7(5-12)8(6-13)16(4)15-9/h14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,15,16,17,13,14,12,8,7,5,6,2,4,3,1/E:(1,2,3)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,12.1,13.1,15.2,17.1/rA:30O1NNN2N1N1CC3CCCC3C3C3CC2C2HHHHHHHHHHHHH/rB:;;s3;;;;s1s2s7;s7;s7;s7;s2s4;s12;s3s13;s3;s5s13;s6s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s15;s15;s15;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H13N5O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.20343"
                        y3="1.84637"
                        z3="0.00377"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.07705"
                        y3="-0.20245"
                        z3="0.00184"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.04086"
                        y3="1.47223"
                        z3="0.00073"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.65145"
                        y3="1.53819"
                        z3="0.00385"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.20732"
                        y3="-3.27996"
                        z3="-0.01353"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.07456"
                        y3="-0.39667"
                        z3="-0.01047"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.56619"
                        y3="-0.23609"
                        z3="0.00767"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.24887"
                        y3="0.59105"
                        z3="0.00388"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.63386"
                        y3="-1.11605"
                        z3="1.29192"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.63058"
                        y3="-1.13947"
                        z3="-1.26031"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.75456"
                        y3="0.75464"
                        z3="-0.00307"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.25016"
                        y3="0.22593"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.3795"
                        y3="-0.67139"
                        z3="-0.00499"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.52219"
                        y3="0.17339"
                        z3="-0.00465"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.81167"
                        y3="2.72146"
                        z3="0.00306"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.32114"
                        y3="-2.08708"
                        z3="-0.00958"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.90469"
                        y3="-0.14368"
                        z3="-0.00871"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.84086"
                        y3="-1.88686"
                        z3="1.32803"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.60475"
                        y3="-1.64281"
                        z3="1.32392"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.5505"
                        y3="-0.49703"
                        z3="2.20304"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.84027"
                        y3="-1.91374"
                        z3="-1.27904"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.5417"
                        y3="-0.53784"
                        z3="-2.18249"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.60278"
                        y3="-1.66408"
                        z3="-1.28667"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.72638"
                        y3="1.41726"
                        z3="0.87835"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.70685"
                        y3="0.19393"
                        z3="0.00248"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.72612"
                        y3="1.39872"
                        z3="-0.89821"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.20489"
                        y3="-1.21787"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.44395"
                        y3="2.78863"
                        z3="-0.89818"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.08522"
                        y3="3.54556"
                        z3="0.0084"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.44953"
                        y3="2.78179"
                        z3="0.90084"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C11H13N5O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.15059999999988</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/C11H13N5O/c1-11(2,3)10(17)14-9-7(5-12)8(6-13)16(4)15-9/h14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,15,16,17,13,14,12,8,7,5,6,2,4,3,1/E:(1,2,3)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,12.1,13.1,15.2,17.1/rA:30O1NNN2N1N1CC3CCCC3C3C3CC2C2HHHHHHHHHHHHH/rB:;;s3;;;;s1s2s7;s7;s7;s7;s2s4;s12;s3s13;s3;s5s13;s6s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s15;s15;s15;/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-30564.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=000299646-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000299646</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 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 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="30">0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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">0.000358 0.000097 0.023529 0.007486</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">-1.307253e-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">1124.1353899013</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.203434"
                                 y3="1.846367"
                                 z3="0.003772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.077052"
                                 y3="-0.202451"
                                 z3="0.001843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.040863"
                                 y3="1.472228"
                                 z3="0.000734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.651454"
                                 y3="1.538194"
                                 z3="0.003849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.207325"
                                 y3="-3.279956"
                                 z3="-0.013532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.074559"
                                 y3="-0.396665"
                                 z3="-0.010467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.566189"
                                 y3="-0.236091"
                                 z3="0.007673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.248866"
                                 y3="0.591045"
                                 z3="0.003875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.633864"
                                 y3="-1.116051"
                                 z3="1.291923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.63058"
                                 y3="-1.139468"
                                 z3="-1.260311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.754558"
                                 y3="0.754641"
                                 z3="-0.003069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.250158"
                                 y3="0.225929"
                                 z3="0.000302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.379498"
                                 y3="-0.671385"
                                 z3="-0.004986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.522194"
                                 y3="0.17339"
                                 z3="-0.004648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.81167"
                                 y3="2.721458"
                                 z3="0.00306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.32114"
                                 y3="-2.087081"
                                 z3="-0.009581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.904685"
                                 y3="-0.143676"
                                 z3="-0.008712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.840855"
                                 y3="-1.886858"
                                 z3="1.328027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.604745"
                                 y3="-1.642812"
                                 z3="1.323922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.5505"
                                 y3="-0.497033"
                                 z3="2.20304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.840267"
                                 y3="-1.913739"
                                 z3="-1.27904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.541702"
                                 y3="-0.537838"
                                 z3="-2.182494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.602783"
                                 y3="-1.664076"
                                 z3="-1.286667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.726384"
                                 y3="1.417261"
                                 z3="0.878352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.706854"
                                 y3="0.193934"
                                 z3="0.002484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.726123"
                                 y3="1.398723"
                                 z3="-0.898211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.20489"
                                 y3="-1.217873"
                                 z3="-0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.443951"
                                 y3="2.788632"
                                 z3="-0.898183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.085221"
                                 y3="3.545561"
                                 z3="0.008399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.449526"
                                 y3="2.781792"
                                 z3="0.900843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H13N5O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.15059999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13N5O/c1-11(2,3)10(17)14-9-7(5-12)8(6-13)16(4)15-9/h14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,15,16,17,13,14,12,8,7,5,6,2,4,3,1/E:(1,2,3)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,12.1,13.1,15.2,17.1/rA:30O1NNN2N1N1CC3CCCC3C3C3CC2C2HHHHHHHHHHHHH/rB:;;s3;;;;s1s2s7;s7;s7;s7;s2s4;s12;s3s13;s3;s5s13;s6s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.338032 0.000000 4.260757 3.539201 0.000000 2.871473 2.453076 1.390978 0.000000 6.157334 3.832708 4.824753 4.850141 0.000000 7.615811 6.154688 3.563172 4.827809 4.823782 0.000000 2.488724 2.489371 5.861521 4.575655 5.661449 8.642259 0.000000 1.256144 1.415199 4.379300 3.051057 5.189432 7.389745 1.555477 0.000000 3.532900 3.006037 6.369371 5.202701 5.461118 8.834612 1.558271 2.547835 0.000000 3.542578 2.998589 6.369965 5.206130 5.435207 8.825719 1.558210 2.549897 2.552344 0.000000 2.774914 3.800013 6.833205 5.462506 7.198759 9.896318 1.547219 2.511036 2.536227 2.536066 0.000000 2.940399 1.394632 2.181716 1.372257 3.634225 4.864420 3.844219 2.525558 4.307531 4.302741 5.032567 0.000000 4.379104 2.500917 2.243326 2.326449 2.614261 3.705263 4.964822 3.841723 5.197451 5.186118 6.297634 1.442432 0.000000 5.013031 3.618822 1.385167 2.315692 3.695207 2.615256 6.102150 4.789313 6.421900 6.415365 7.299930 2.272649 1.421056 0.000000 5.090879 4.865327 1.467898 2.463057 6.212179 3.852732 7.030235 5.490691 7.611344 7.616130 7.817686 3.576173 3.682739 2.564470 0.000000 5.281554 3.050129 3.631362 3.686635 1.198299 4.116511 5.226131 4.462901 5.214295 5.194403 6.707424 2.548944 1.416906 2.559743 5.034271 0.000000 6.424138 4.982095 2.466793 3.662288 4.136669 1.196918 7.471464 6.197271 7.711478 7.703137 8.705716 3.673181 2.579740 1.418389 3.066564 3.232882 0.000000 4.012097 2.776147 6.072589 5.067608 4.486453 8.164926 2.234832 2.871208 1.106486 2.807446 3.523009 3.972541 4.589736 5.897706 7.412365 4.376241 7.094213 0.000000 4.436605 4.033256 7.457775 6.284029 6.184592 9.849995 2.188601 3.504684 1.105039 2.807243 2.744290 5.367890 6.206515 7.473751 8.706017 6.090297 8.742638 1.780697 0.000000 3.484665 3.324153 6.323882 5.160911 5.940939 8.905129 2.210876 2.777497 1.104657 3.523342 2.807732 4.451936 5.404688 6.496227 7.461622 5.581830 7.784375 1.789094 1.788041 0.000000 4.023625 2.770938 6.076843 5.074816 4.455453 8.158141 2.235419 2.875686 2.806413 1.106545 3.523189 3.970595 4.579637 5.893740 7.421134 4.354180 7.088105 2.607206 3.156295 3.825751 0.000000 3.500736 3.310334 6.322332 5.164549 5.897191 8.886933 2.210991 2.779570 3.523407 1.104663 2.809166 4.441412 5.383083 6.482260 7.467596 5.546975 7.767198 3.825546 3.827007 4.385733 1.789230 0.000000 4.443570 4.028323 7.458675 6.287048 6.163546 9.843067 2.188375 3.505994 2.808605 1.105028 2.742417 5.364648 6.198050 7.468946 8.710363 6.074763 8.736235 3.160798 2.610676 3.827185 1.780127 1.787963 0.000000 2.704496 4.087708 6.824139 5.449819 7.620250 10.006938 2.199479 2.754167 2.789679 3.508779 1.103069 5.191937 6.513411 7.407347 7.699956 7.045664 8.815824 3.830748 3.094734 2.608069 4.394012 3.820296 3.767920 0.000000 3.873563 4.646740 7.852462 6.498855 7.737832 10.797585 2.183437 3.480715 2.770560 2.771917 1.105120 5.957098 7.138993 8.229077 8.885585 7.388902 9.617473 3.781628 2.516839 3.157490 3.781787 3.161883 2.516562 1.795827 0.000000 2.716232 4.085288 6.826830 5.454493 7.607792 10.003243 2.199702 2.757337 3.509103 2.788144 1.103145 5.190968 6.508595 7.405268 7.705858 7.036326 8.812551 4.393793 3.768759 3.820175 3.830651 2.608161 3.089797 1.776660 1.795717 0.000000 3.222836 1.023439 4.215632 3.322941 3.173507 6.332927 2.557282 2.088561 2.753108 2.734640 4.060907 2.049812 2.641540 3.978290 5.625930 2.671412 5.221277 2.210846 3.673230 3.297775 2.189607 3.268943 3.660605 4.485145 4.718144 4.477975 0.000000 5.796063 5.495097 2.123588 3.189874 6.527853 3.686874 7.688406 6.168571 8.374878 8.100006 8.494345 4.192259 4.126922 2.913337 1.102964 5.391523 3.098688 8.143402 9.452881 8.326796 7.858037 7.843099 9.204752 8.472963 9.554103 8.287458 6.202448 0.000000 4.613008 4.903836 2.073822 2.466826 6.881778 4.947489 6.799951 5.245331 7.489058 7.498633 7.387282 3.793083 4.275612 3.400390 1.098591 5.684259 4.113540 7.451095 8.567699 7.274639 7.464709 7.289473 8.575950 7.189189 8.482327 7.198976 5.789232 1.800272 0.000000 5.799630 5.495800 2.123555 3.190665 6.527506 3.684265 7.689319 6.170543 8.094476 8.377038 8.499023 4.192775 4.126739 2.912665 1.102957 5.391180 3.097228 7.845232 9.199315 7.838799 8.146251 8.330917 9.454661 8.289026 9.557372 8.484734 6.202629 1.799048 1.800313 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H13N5O</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="1.879848"
                                 y3="-1.916823"
                                 z3="-0.006472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.881095"
                                 y3="0.197142"
                                 z3="-0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.333554"
                                 y3="-1.283389"
                                 z3="0.000498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.950793"
                                 y3="-1.43435"
                                 z3="0.000501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.210481"
                                 y3="3.408833"
                                 z3="-0.001701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.247076"
                                 y3="0.767853"
                                 z3="0.001107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.367624"
                                 y3="0.078226"
                                 z3="0.00062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.002099"
                                 y3="-0.666647"
                                 z3="-0.002814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.491546"
                                 y3="0.948491"
                                 z3="1.287279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.484803"
                                 y3="0.979801"
                                 z3="-1.264864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.493044"
                                 y3="-0.983403"
                                 z3="-0.0155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.469866"
                                 y3="-0.149127"
                                 z3="-0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.542121"
                                 y3="0.815693"
                                 z3="-0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.734421"
                                 y3="0.042505"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.179438"
                                 y3="-2.483057"
                                 z3="0.000811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.397153"
                                 y3="2.225163"
                                 z3="-0.000979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.094896"
                                 y3="0.443673"
                                 z3="-0.000332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.747318"
                                 y3="1.766314"
                                 z3="1.327291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.492933"
                                 y3="1.414691"
                                 z3="1.318769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.372165"
                                 y3="0.332983"
                                 z3="2.196765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.743374"
                                 y3="1.801083"
                                 z3="-1.27968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.357465"
                                 y3="0.387544"
                                 z3="-2.188604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.487266"
                                 y3="1.443948"
                                 z3="-1.291737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.426021"
                                 y3="-1.645722"
                                 z3="0.864048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.47791"
                                 y3="-0.482103"
                                 z3="-0.010318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.423486"
                                 y3="-1.621818"
                                 z3="-0.912449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.070896"
                                 y3="1.202828"
                                 z3="0.000666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.816376"
                                 y3="-2.508642"
                                 z3="-0.899293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.504831"
                                 y3="-3.350125"
                                 z3="0.002227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.818068"
                                 y3="-2.506927"
                                 z3="0.899753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H13N5O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.15059999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13N5O/c1-11(2,3)10(17)14-9-7(5-12)8(6-13)16(4)15-9/h14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,15,16,17,13,14,12,8,7,5,6,2,4,3,1/E:(1,2,3)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,12.1,13.1,15.2,17.1/rA:30O1NNN2N1N1CC3CCCC3C3C3CC2C2HHHHHHHHHHHHH/rB:;;s3;;;;s1s2s7;s7;s7;s7;s2s4;s12;s3s13;s3;s5s13;s6s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8940521 0.2540024 0.2073598</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= 8256 NPrTT= 42591 LenC2= 7323 LenP2D= 24169.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 196 RedAO= T EigKep= 1.21D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30.</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">-774.546126857981</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-773.851453922791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.694672935190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.493110650755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.641656727964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.784058538708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290947887953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.856386484898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072327946190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.894277795389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037891310491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.900448850769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006171055380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.900935710964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000486860195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901062351845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126640882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901106235823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043883978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901107517914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001282090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901046771914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060746000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901045242517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001529397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901047318047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002075530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901047319323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901047353733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901047368260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901047368677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901047368755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901047368794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.901047368774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-774.901047369</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.711181508680e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.051843195918e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.381688607780e+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=190329593.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136534 IEndB=      136534 NGot=   939524096 MDV=   753017092</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017092 LenY=   752978235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523596 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=190202043.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.85D-15 1.08D-09 XBig12= 4.36D+02 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.85D-15 1.08D-09 XBig12= 3.82D+02 5.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.85D-15 1.08D-09 XBig12= 4.31D+00 2.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.85D-15 1.08D-09 XBig12= 2.49D-03 6.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 8.85D-15 1.08D-09 XBig12= 6.59D-07 8.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 8.85D-15 1.08D-09 XBig12= 9.38D-11 1.44D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.85D-15 1.08D-09 XBig12= 3.05D-14 2.02D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 438 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 162.98 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">226.946 -4.146 171.805 -0.047 0.009 90.185</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">391.419 -25.957 392.982 -0.144 0.096 138.501</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">PT1728.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T18:01:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.75619 -14.12820 -14.06889 -14.06560 -14.05308 -14.04143 -10.02177 -10.01827 -10.01578 -9.98539 -9.98214 -9.97680 -9.96819 -9.94308 -9.90693 -9.90674 -9.88955 -1.01695 -0.97263 -0.89408 -0.87100 -0.86054 -0.81190 -0.78890 -0.75766 -0.69830 -0.64596 -0.63868 -0.62961 -0.62354 -0.59214 -0.54937 -0.53726 -0.50269 -0.47624 -0.47178 -0.45304 -0.44068 -0.42197 -0.40587 -0.40299 -0.39575 -0.38229 -0.37977 -0.35858 -0.35173 -0.34679 -0.34294 -0.33940 -0.33587 -0.33331 -0.33063 -0.32662 -0.32233 -0.30833 -0.30606 -0.29817 -0.28099 -0.25900 -0.22770 -0.21567</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.11724 -0.07224 -0.06216 -0.05103 -0.02471 0.01770 0.02150 0.04816 0.06747 0.08559 0.08756 0.08874 0.09383 0.09798 0.10487 0.10678 0.11062 0.12129 0.13737 0.14485 0.14660 0.14825 0.16046 0.16263 0.17581 0.17781 0.18617 0.19366 0.19445 0.21074 0.21408 0.22177 0.22268 0.23874 0.23922 0.24906 0.25341 0.26565 0.27036 0.27108 0.27259 0.28061 0.30565 0.30670 0.31239 0.31593 0.32020 0.32563 0.34702 0.34867 0.36096 0.37193 0.37462 0.37816 0.37843 0.39355 0.40503 0.41190 0.42351 0.42893 0.43326 0.44989 0.45928 0.46941 0.47876 0.51283 0.52240 0.52718 0.53210 0.55103 0.56852 0.59413 0.61207 0.61734 0.62303 0.63214 0.65227 0.66389 0.68331 0.68443 0.71011 0.78458 0.78588 0.80560 0.81899 0.83286 0.85515 0.87617 0.88215 0.92782 0.93093 0.95393 0.96141 0.99068 1.01386 1.02057 1.03428 1.03995 1.05574 1.05944 1.07319 1.09627 1.11220 1.11941 1.13517 1.13997 1.14011 1.16497 1.21977 1.24920 1.27429 1.31144 1.33804 1.35903 1.40474 1.43653 1.52195 1.68555 22.26789 22.43160 22.49795 22.52775 22.56149 22.59763 22.60866 22.62140 22.63428 22.67119 22.69526 31.41711 31.46220 31.46522 31.48376 31.52001 41.53849</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.178184 -0.424063 -0.171773 -0.021015 -0.016674 -0.002023 0.089041 0.187792 -0.687872 -0.688640 -0.685489 0.194465 -0.041484 0.314473 -0.601219 -0.210560 -0.165902 0.200055 0.226735 0.235091 0.199687 0.235068 0.226959 0.232599 0.203110 0.231731 0.333476 0.252652 0.279351 0.252616</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.178184 -0.090588 -0.171773 -0.021015 -0.016674 -0.002023 0.089041 0.187792 -0.025991 -0.026926 -0.018048 0.194465 -0.041484 0.314473 0.183399 -0.210560 -0.165902</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.92516379e-01 -7.79465972e-01 4.16198532e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.26946313e+02 -4.14594984e+00 1.71804723e+02 -4.73315736e-02 8.60324515e-03 9.01851732e+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">-69.5320 -11.0473 -3.7680 -2.0695 -0.0004 0.0002 0.0004 3.8216 39.1039</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">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="84">-69.5316 -9.8341 39.0551 41.7519 67.0839 94.2099 98.9631 147.4876 156.0868 176.7815 191.5806 211.5508 228.9658 242.8615 262.0002 268.7608 306.2220 336.6959 342.8081 370.5973 373.8123 436.9253 469.9402 471.4436 499.2889 517.8573 551.3760 602.8166 615.1700 649.3926 657.7438 690.5914 719.7711 738.7736 809.9019 893.8855 910.4593 926.5404 935.0099 948.4252 994.6733 1017.5257 1024.4734 1094.6873 1122.6979 1147.1497 1206.1390 1206.9143 1225.1253 1250.4711 1266.0330 1342.5899 1380.1422 1381.3355 1396.3189 1407.4900 1447.4477 1453.9563 1459.9368 1462.3581 1465.8311 1470.5742 1477.1574 1478.3707 1485.4885 1492.0761 1527.5968 1539.5834 1637.6360 2175.9007 2186.8405 2973.3101 2976.0923 2993.6792 3009.9538 3063.9224 3069.0756 3082.8659 3085.2676 3093.6323 3100.4805 3102.9295 3150.4422 3519.9519</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">1.0410 3.0476 8.7478 5.4181 5.9466 4.9984 12.2202 5.6451 4.7847 1.0516 3.9426 3.1510 1.6234 1.1461 3.2622 2.1506 2.8903 4.5241 3.3990 2.6137 5.2170 3.1546 11.8281 9.9952 7.1244 12.0218 3.7590 5.9854 1.4837 3.7484 9.0309 6.2102 7.6798 10.4475 3.2810 4.4866 6.8126 1.7034 1.5961 1.2059 3.6093 1.4165 1.4412 3.3552 1.3082 2.9091 4.8687 2.9751 2.9932 3.2393 4.2278 8.8200 1.1748 1.1997 2.7080 1.2108 1.5645 1.0478 1.1063 1.0499 1.5146 1.0407 1.0507 1.1495 1.1795 1.1727 8.4401 4.0230 6.2050 12.5917 12.6026 1.0358 1.0358 1.0360 1.0347 1.0988 1.0982 1.1009 1.1005 1.0997 1.1028 1.0998 1.1005 1.0763</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0030 0.0002 0.0079 0.0056 0.0158 0.0261 0.0705 0.0723 0.0687 0.0194 0.0853 0.0831 0.0501 0.0398 0.1319 0.0915 0.1597 0.3022 0.2353 0.2115 0.4295 0.3548 1.5390 1.3089 1.0464 1.8995 0.6733 1.2815 0.3308 0.9313 2.3019 1.7450 2.3442 3.3596 1.2680 2.1122 3.3272 0.8616 0.8221 0.6391 2.1039 0.8641 0.8912 2.3689 0.9715 2.2555 4.1731 2.5534 2.6470 2.9843 3.9926 9.3671 1.3185 1.3487 3.1108 1.4132 1.9312 1.3051 1.3893 1.3228 1.9174 1.3260 1.3508 1.4802 1.5335 1.5382 11.6042 5.6183 9.8046 35.1248 35.5094 5.3954 5.4052 5.4703 5.5229 6.0775 6.0947 6.1649 6.1719 6.2008 6.2459 6.2388 6.4356 7.8572</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.2037 0.4263 8.9019 1.1176 5.3326 0.0126 1.2589 2.8162 0.0038 0.0796 2.8753 10.8028 4.3181 0.5420 1.6088 0.2267 0.9598 0.8902 9.3993 0.1100 2.2706 3.9450 0.0254 0.0511 2.0376 0.1787 3.6193 2.1959 56.0442 24.0081 7.1577 4.0672 2.5502 10.6701 3.1979 8.7370 22.1898 2.8530 4.8055 0.6541 17.9352 0.1313 7.1345 58.1410 0.6918 110.5561 18.4235 7.5730 5.6788 3.1372 19.7509 90.1249 15.5350 18.3162 44.6800 23.1046 18.8578 0.1848 0.7202 1.4267 1.0950 21.9007 12.5452 15.2741 45.6399 31.7174 628.7321 177.4048 121.4348 62.2205 42.8671 22.1892 25.6952 24.6489 22.2403 5.0333 89.6925 10.8406 9.8658 54.4103 10.5257 27.8847 0.4630 22.3096</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000056478 -0.000041401 -0.000005272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000008611 -0.000004314 0.000023802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000003727 -0.000002555 0.000000543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000009313 -0.000005990 -0.000024216</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.077052"
                        y3="-0.202451"
                        z3="0.001843"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.040863"
                        y3="1.472228"
                        z3="0.000734"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.651454"
                        y3="1.538194"
                        z3="0.003849"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.207325"
                        y3="-3.279956"
                        z3="-0.013532"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.074559"
                        y3="-0.396665"
                        z3="-0.010467"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.566189"
                        y3="-0.236091"
                        z3="0.007673"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.248866"
                        y3="0.591045"
                        z3="0.003875"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.633864"
                        y3="-1.116051"
                        z3="1.291923"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.63058"
                        y3="-1.139468"
                        z3="-1.260311"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.754558"
                        y3="0.754641"
                        z3="-0.003069"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.250158"
                        y3="0.225929"
                        z3="0.000302"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.379498"
                        y3="-0.671385"
                        z3="-0.004986"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.522194"
                        y3="0.17339"
                        z3="-0.004648"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.81167"
                        y3="2.721458"
                        z3="0.00306"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.32114"
                        y3="-2.087081"
                        z3="-0.009581"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.904685"
                        y3="-0.143676"
                        z3="-0.008712"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.840855"
                        y3="-1.886858"
                        z3="1.328027"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.604745"
                        y3="-1.642812"
                        z3="1.323922"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.5505"
                        y3="-0.497033"
                        z3="2.20304"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.840267"
                        y3="-1.913739"
                        z3="-1.27904"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.541702"
                        y3="-0.537838"
                        z3="-2.182494"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.602783"
                        y3="-1.664076"
                        z3="-1.286667"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.726384"
                        y3="1.417261"
                        z3="0.878352"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.706854"
                        y3="0.193934"
                        z3="0.002484"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.726123"
                        y3="1.398723"
                        z3="-0.898211"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.20489"
                        y3="-1.217873"
                        z3="-0.000099"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.443951"
                        y3="2.788632"
                        z3="-0.898183"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.085221"
                        y3="3.545561"
                        z3="0.008399"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.449526"
                        y3="2.781792"
                        z3="0.900843"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.15059999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13N5O/c1-11(2,3)10(17)14-9-7(5-12)8(6-13)16(4)15-9/h14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,15,16,17,13,14,12,8,7,5,6,2,4,3,1/E:(1,2,3)/CRV:5.2,6.2,7.3,8.3,9.3,10.3,12.1,13.1,15.2,17.1/rA:30O1NNN2N1N1CC3CCCC3C3C3CC2C2HHHHHHHHHHHHH/rB:;;s3;;;;s1s2s7;s7;s7;s7;s2s4;s12;s3s13;s3;s5s13;s6s14;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
