<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216812</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.49284"
                        y3="-1.09757"
                        z3="-1.36812"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.55407"
                        y3="-1.53395"
                        z3="0.22559"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.10298"
                        y3="0.89111"
                        z3="-0.54999"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.88514"
                        y3="0.11745"
                        z3="-1.58011"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.78247"
                        y3="-2.1339"
                        z3="0.31087"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.51128"
                        y3="2.36066"
                        z3="0.67556"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5435"
                        y3="2.27228"
                        z3="-0.45946"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.58934"
                        y3="1.3512"
                        z3="0.52381"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.62493"
                        y3="0.21893"
                        z3="1.36163"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5972"
                        y3="1.53726"
                        z3="-0.4327"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.87029"
                        y3="0.24901"
                        z3="0.42353"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.63194"
                        y3="-0.72455"
                        z3="1.23151"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.62198"
                        y3="0.60267"
                        z3="-0.58337"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.63351"
                        y3="-0.52597"
                        z3="0.25084"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.12535"
                        y3="-1.03706"
                        z3="-0.08832"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.67611"
                        y3="-1.42235"
                        z3="-0.6901"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.00341"
                        y3="2.26871"
                        z3="1.66687"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.08478"
                        y3="3.3937"
                        z3="0.6753"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.06768"
                        y3="2.54013"
                        z3="-1.44076"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.39036"
                        y3="2.98503"
                        z3="-0.29727"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.13383"
                        y3="0.08695"
                        z3="2.13248"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.59292"
                        y3="2.42373"
                        z3="-1.06887"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.17202"
                        y3="0.69149"
                        z3="1.36425"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.68872"
                        y3="-1.60178"
                        z3="1.87539"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.39829"
                        y3="0.76212"
                        z3="-1.3279"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.81547"
                        y3="-2.97284"
                        z3="-0.26672"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.2527"
                        y3="-2.16798"
                        z3="1.21322"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.27285"
                        y3="-0.53599"
                        z3="-0.45543"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.32453"
                        y3="-1.42548"
                        z3="-1.72519"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.23611"
                        y3="-2.34141"
                        z3="-0.46144"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <formula concise="C11H14N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.13659999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N3O2/c1-15-10-4-2-9(3-5-10)6-7-14-8-11(12)16-13-14/h2-5,8H,6-7,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,12,13,6,7,11,8,14,15,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:30OONN2NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;;;s3s6;s6;s8;s8;s3;s9;s10;s2s12s13;s1s5s11;s2;s6;s6;s7;s7;s9;s10;s11;s12;s13;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14292.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=000216812.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">000216812</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 16 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 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 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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 3 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 15 14 16 4 7 11 15 26 27 7 8 17 18 19 20 9 10 12 21 13 22 15 23 14 24 14 25 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.375 1.4289 1.3653 1.4526 1.3066 1.4929 1.396 1.3395 1.0191 1.0181 1.5367 1.5011 1.1106 1.1176 1.123 1.1187 1.409 1.4019 1.3861 1.0897 1.3951 1.0911 1.4075 1.0825 1.4157 1.0897 1.4035 1.0874 1.094 1.0932 1.1003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 14 4 4 7 1 15 15 26 7 7 7 8 8 17 3 3 3 6 6 19 6 6 9 8 8 12 8 8 13 3 3 15 9 9 14 10 10 14 2 2 12 1 1 5 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">15 16 7 11 11 3 26 27 27 8 17 18 17 18 18 6 19 20 19 20 20 9 10 10 12 21 21 13 22 22 15 23 23 14 24 24 14 25 25 12 13 13 5 11 11 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">107.2367 118.4088 122.217 111.6601 126.1017 109.1476 121.4057 121.2066 117.3758 112.2804 110.9077 108.0181 111.0674 109.9836 104.2323 110.4701 109.0541 108.3326 110.3089 111.3925 107.1853 119.9212 120.4534 119.6172 120.6333 120.0265 119.3317 120.8551 120.1862 118.9578 105.4434 124.8361 129.7185 118.9169 122.0313 119.0369 118.7209 120.0083 121.2666 112.7219 126.0315 121.2451 116.7058 106.511 136.7812 110.388 110.3807 101.4179 112.3871 110.7672 110.9828</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">15 4 4 16 16 14 14 14 7 11 4 4 4 11 11 11 4 4 7 7 26 26 27 27 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 6 6 10 10 6 6 9 9 8 8 21 21 8 8 22 22 3 3 23 23 9 9 24 24 10 10 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">4 15 15 14 14 16 16 16 4 4 7 7 7 7 7 7 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">3 5 11 12 13 28 29 30 1 1 6 19 20 6 19 20 15 23 15 23 1 11 1 11 3 19 20 3 19 20 3 19 20 9 10 9 10 9 10 12 21 12 21 13 22 13 22 14 24 14 24 14 25 14 25 1 5 1 5 2 13 2 13 2 12 2 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-0.247 179.9287 0.356 -176.9595 3.4879 60.97 -63.8868 178.4194 178.4577 0.0384 -113.6482 7.743 124.0861 64.5334 -174.0754 -57.7323 0.1877 179.7228 -178.1571 1.378 0.8834 -179.7149 179.5958 -1.0025 55.8952 -64.7495 176.3468 -69.0207 170.3346 51.4309 177.3379 56.6931 -62.2106 -105.9815 75.0657 18.8465 -160.1063 133.7079 -45.2449 179.7934 -1.2735 -1.2449 177.6881 -179.8241 0.5329 1.2199 -178.4231 0.6192 179.2023 -178.3212 0.2619 -0.5692 -179.8339 179.0781 -0.1865 -0.3259 -179.7685 -179.8299 0.7275 -179.5382 0.0386 1.8357 -178.5875 179.4518 -0.0655 -1.2932 179.1895</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">159</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= 7750 NPrTT= 39718 LenC2= 7042 LenP2D= 23412.</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= 188 RedAO= T EigKep= 6.72D-04 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 9 out of a maximum of 159</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">0.00231 0.00340 0.00750 0.00994 0.01376 0.01498 0.01873 0.01888 0.01968 0.02009 0.02059 0.02070 0.02099 0.02111 0.02122 0.02127 0.02156 0.02186 0.02219 0.02490 0.03937 0.04170 0.04287 0.05218 0.05462 0.09051 0.09419 0.09982 0.10643 0.12641 0.12755 0.13583 0.15845 0.15979 0.15996 0.16000 0.16001 0.16014 0.16026 0.16055 0.16616 0.16880 0.21632 0.22067 0.22327 0.22997 0.23825 0.23959 0.24620 0.25057 0.25603 0.27756 0.27852 0.29724 0.31426 0.31676 0.31801 0.32528 0.32585 0.33243 0.33655 0.34386 0.34520 0.34713 0.34851 0.34907 0.35260 0.35699 0.37154 0.38825 0.39805 0.40791 0.41726 0.44452 0.44597 0.44719 0.44840 0.45575 0.45807 0.49212 0.50746 0.53316 0.57777 0.60998</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.04299976D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00069651 0.00000068</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="149">2.76063 2.65254 2.62196 2.78395 2.57207 2.79847 2.61340 2.54837 1.92968 1.92573 2.96428 2.86027 2.08888 2.09121 2.08149 2.08314 2.69228 2.68283 2.65143 2.07417 2.66096 2.07426 2.65375 2.04900 2.68667 2.06688 2.68734 2.06646 2.08948 2.08976 2.07573 1.90694 2.07009 2.03589 2.00605 2.22992 1.78949 2.09962 2.11483 2.06866 1.98579 1.90214 1.82455 1.93976 1.93862 1.86597 1.93818 1.86364 1.88097 1.92876 1.94336 1.90650 2.10882 2.11127 2.06307 2.11532 2.09014 2.07717 2.12008 2.09176 2.07121 1.84194 2.15173 2.28942 2.09057 2.12531 2.06719 2.08370 2.08712 2.11231 2.01125 2.17830 2.09360 2.05604 1.88021 2.34693 1.93599 1.93667 1.82963 1.92470 1.91730 1.91747 -0.01313 -3.13833 0.00524 -3.11502 0.01848 1.06331 -1.08246 3.13174 3.01019 0.01713 -1.53101 0.57282 2.61932 1.44001 -2.73934 -0.69285 -0.01457 3.14029 -2.98805 0.16680 -0.00742 3.13154 -3.13558 0.00338 1.04475 -1.02012 3.14093 -1.13054 3.08777 0.96564 -3.12054 1.09777 -1.02436 -1.83854 1.31088 0.31642 -2.81735 2.39159 -0.74217 -3.13710 -0.03168 -0.00313 3.10230 3.13979 0.01600 0.00582 -3.11797 -0.00318 3.12166 -3.10887 0.01597 -0.00214 -3.13291 3.12185 -0.00891 0.00485 -3.13429 3.13172 -0.00743 3.14088 0.00694 0.01548 -3.11845 -3.13747 -0.00431 -0.00686 3.12629</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">-0.00002 0.00004 0.00004 0.00000 0.00010 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00007 0.00001 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="149">-0.00008 0.00004 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00004 0.00001 0.00003 -0.00002 -0.00002 -0.00005 -0.00004 0.00003 0.00011 -0.00001 -0.00010 0.00005 -0.00002 -0.00001 0.00009 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00013 0.00012 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00009 -0.00002 0.00011 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00011 -0.00004 0.00006 -0.00002 -0.00004 -0.00004 0.00003 0.00000 -0.00032 -0.00025 0.00002 -0.00008 0.00000 -0.00006 -0.00016 -0.00009 0.00030 0.00010 0.00037 0.00018 -0.00005 -0.00018 -0.00004 -0.00017 0.00024 0.00039 0.00030 0.00033 0.00047 0.00038 0.00023 0.00038 0.00029 0.00016 0.00003 0.00008 -0.00005 0.00022 0.00009 -0.00009 -0.00008 0.00004 0.00005 0.00007 0.00007 -0.00005 -0.00006 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00004 0.00001 -0.00020 -0.00008 0.00001 0.00013 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00006 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">-0.00008 0.00016 0.00001 0.00002 0.00010 0.00002 0.00013 0.00004 0.00000 -0.00001 0.00027 -0.00010 -0.00002 -0.00004 0.00000 -0.00007 0.00007 0.00003 -0.00002 0.00001 -0.00006 0.00001 -0.00004 0.00000 -0.00007 0.00001 0.00008 0.00000 0.00001 0.00001 -0.00003 0.00004 -0.00011 -0.00005 -0.00007 0.00011 0.00003 -0.00015 0.00006 0.00009 -0.00010 -0.00005 -0.00014 -0.00003 0.00015 0.00019 -0.00010 0.00023 0.00005 -0.00015 -0.00013 0.00012 0.00001 0.00003 -0.00004 0.00004 0.00004 -0.00009 -0.00001 0.00002 -0.00001 0.00005 -0.00033 0.00027 -0.00003 -0.00003 0.00006 0.00002 -0.00006 0.00004 -0.00001 -0.00001 0.00001 -0.00022 -0.00004 0.00026 0.00003 0.00002 -0.00009 -0.00004 0.00005 0.00003 0.00065 -0.00085 -0.00092 -0.00025 -0.00033 0.00010 0.00011 0.00011 -0.00017 -0.00015 0.00107 0.00098 0.00126 0.00103 0.00093 0.00121 -0.00040 0.00047 -0.00036 0.00051 -0.00074 -0.00066 -0.00069 -0.00061 -0.00041 -0.00054 -0.00049 -0.00025 -0.00038 -0.00034 -0.00037 -0.00050 -0.00046 0.00014 0.00023 -0.00003 0.00006 0.00028 0.00037 0.00005 -0.00012 -0.00004 -0.00021 -0.00001 0.00003 0.00008 0.00012 -0.00002 0.00001 0.00015 0.00018 -0.00006 -0.00006 -0.00010 -0.00010 0.00079 0.00072 -0.00018 -0.00025 -0.00004 0.00003 -0.00007 0.00001 0.00009 0.00000 0.00009 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">-0.00016 0.00020 0.00004 0.00003 0.00008 0.00001 0.00010 0.00003 0.00000 -0.00001 0.00028 -0.00012 -0.00003 -0.00004 0.00000 -0.00008 0.00004 0.00005 0.00000 0.00001 -0.00006 0.00001 -0.00005 0.00000 -0.00009 0.00002 0.00008 0.00001 0.00002 0.00003 -0.00003 0.00002 -0.00016 -0.00002 -0.00009 0.00009 0.00007 -0.00019 0.00007 0.00012 -0.00013 -0.00007 -0.00019 -0.00007 0.00018 0.00030 -0.00010 0.00013 0.00010 -0.00017 -0.00014 0.00020 -0.00001 0.00007 -0.00006 0.00004 0.00004 -0.00009 0.00001 0.00004 -0.00005 0.00006 -0.00046 0.00039 0.00000 -0.00005 0.00005 0.00002 -0.00007 0.00005 0.00002 -0.00001 -0.00001 -0.00031 -0.00006 0.00037 0.00002 0.00002 -0.00007 -0.00008 0.00007 0.00005 0.00076 -0.00090 -0.00086 -0.00027 -0.00037 0.00006 0.00014 0.00012 -0.00049 -0.00040 0.00109 0.00090 0.00125 0.00096 0.00077 0.00113 -0.00011 0.00057 0.00001 0.00069 -0.00079 -0.00083 -0.00073 -0.00078 -0.00016 -0.00015 -0.00019 0.00008 0.00009 0.00005 -0.00014 -0.00012 -0.00017 0.00029 0.00026 0.00005 0.00001 0.00049 0.00046 -0.00003 -0.00020 0.00000 -0.00016 0.00006 0.00009 0.00002 0.00006 -0.00002 0.00000 0.00014 0.00016 -0.00004 -0.00007 -0.00007 -0.00010 0.00059 0.00064 -0.00017 -0.00012 -0.00008 0.00001 -0.00010 -0.00001 0.00012 0.00002 0.00015 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.76047 2.65274 2.62200 2.78398 2.57215 2.79848 2.61350 2.54840 1.92968 1.92572 2.96455 2.86015 2.08885 2.09117 2.08149 2.08305 2.69232 2.68288 2.65143 2.07418 2.66090 2.07427 2.65370 2.04900 2.68658 2.06690 2.68742 2.06647 2.08950 2.08979 2.07570 1.90696 2.06994 2.03587 2.00595 2.23001 1.78956 2.09942 2.11490 2.06878 1.98567 1.90207 1.82436 1.93969 1.93881 1.86627 1.93808 1.86377 1.88107 1.92859 1.94322 1.90670 2.10881 2.11134 2.06301 2.11536 2.09019 2.07708 2.12009 2.09180 2.07117 1.84200 2.15127 2.28981 2.09057 2.12526 2.06724 2.08372 2.08705 2.11236 2.01127 2.17830 2.09359 2.05574 1.88016 2.34729 1.93602 1.93669 1.82955 1.92462 1.91737 1.91751 -0.01237 -3.13923 0.00438 -3.11529 0.01812 1.06337 -1.08233 3.13186 3.00970 0.01673 -1.52992 0.57372 2.62057 1.44097 -2.73857 -0.69172 -0.01467 3.14086 -2.98804 0.16749 -0.00821 3.13070 -3.13632 0.00259 1.04459 -1.02026 3.14074 -1.13046 3.08787 0.96569 -3.12068 1.09765 -1.02453 -1.83825 1.31113 0.31646 -2.81734 2.39209 -0.74171 -3.13714 -0.03187 -0.00313 3.10214 3.13985 0.01609 0.00585 -3.11791 -0.00320 3.12166 -3.10873 0.01612 -0.00218 -3.13297 3.12179 -0.00901 0.00545 -3.13365 3.13155 -0.00755 3.14079 0.00695 0.01538 -3.11846 -3.13735 -0.00429 -0.00671 3.12634</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">0.000101 0.000018 0.003720 0.000697</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.582829e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 3 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 15 14 16 4 7 11 15 26 27 7 8 17 18 19 20 9 10 12 21 13 22 15 23 14 24 14 25 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4609 1.4037 1.3875 1.4732 1.3611 1.4809 1.383 1.3485 1.0211 1.0191 1.5686 1.5136 1.1054 1.1066 1.1015 1.1023 1.4247 1.4197 1.4031 1.0976 1.4081 1.0977 1.4043 1.0843 1.4217 1.0937 1.4221 1.0935 1.1057 1.1059 1.0984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 14 4 4 7 1 15 15 26 7 7 7 8 8 17 3 3 3 6 6 19 6 6 9 8 8 12 8 8 13 3 3 15 9 9 14 10 10 14 2 2 12 1 1 5 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">15 16 7 11 11 3 26 27 27 8 17 18 17 18 18 6 19 20 19 20 20 9 10 10 12 21 21 13 22 22 15 23 23 14 24 24 14 25 25 12 13 13 5 11 11 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">109.2595 118.6074 116.6477 114.9379 127.7648 102.5302 120.2991 121.171 118.5256 113.7776 108.9844 104.5391 111.1403 111.075 106.9121 111.0497 106.7788 107.7715 110.5096 111.3464 109.2343 120.8267 120.9667 118.2051 121.1989 119.7564 119.0129 121.4716 119.849 118.6718 105.5353 123.285 131.1743 119.781 121.7712 118.4411 119.3873 119.5833 121.0264 115.2361 124.8077 119.9546 117.8027 107.7283 134.4689 110.9243 110.963 104.8298 110.2773 109.8531 109.8629</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">15 4 4 16 16 14 14 14 7 11 4 4 4 11 11 11 4 4 7 7 26 26 27 27 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 6 6 10 10 6 6 9 9 8 8 21 21 8 8 22 22 3 3 23 23 9 9 24 24 10 10 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">4 15 15 14 14 16 16 16 4 4 7 7 7 7 7 7 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">3 5 11 12 13 28 29 30 1 1 6 19 20 6 19 20 15 23 15 23 1 11 1 11 3 19 20 3 19 20 3 19 20 9 10 9 10 9 10 12 21 12 21 13 22 13 22 14 24 14 24 14 25 14 25 1 5 1 5 2 13 2 13 2 12 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-0.7522 -179.813 0.3 -178.4777 1.0591 60.9232 -62.0207 179.4356 172.4713 0.9816 -87.7204 32.8202 150.0759 82.5065 -156.9528 -39.6972 -0.8345 179.9253 -171.2027 9.5571 -0.4254 179.4238 -179.6557 0.1934 59.86 -58.4485 179.9622 -64.7751 176.9165 55.3271 -178.7939 62.8976 -58.6917 -105.3406 75.1079 18.1294 -161.4221 137.0283 -42.5233 -179.7429 -1.8149 -0.1792 177.7487 179.8965 0.9165 0.3335 -178.6465 -0.1822 178.8579 -178.1253 0.9149 -0.1227 -179.5023 178.869 -0.5106 0.2781 -179.5818 179.4342 -0.4257 179.9589 0.3979 0.8869 -178.6741 -179.7635 -0.2471 -0.3931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.492845"
                                 y3="-1.097574"
                                 z3="-1.36812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.554073"
                                 y3="-1.533954"
                                 z3="0.225594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.102979"
                                 y3="0.891109"
                                 z3="-0.54999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.885135"
                                 y3="0.117451"
                                 z3="-1.580107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.782466"
                                 y3="-2.133901"
                                 z3="0.310865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.511279"
                                 y3="2.360663"
                                 z3="0.675564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.5435"
                                 y3="2.272276"
                                 z3="-0.459457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.589339"
                                 y3="1.351202"
                                 z3="0.523814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.62493"
                                 y3="0.218933"
                                 z3="1.361629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.597198"
                                 y3="1.537255"
                                 z3="-0.432703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.870285"
                                 y3="0.249011"
                                 z3="0.423527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.631935"
                                 y3="-0.724548"
                                 z3="1.231508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.621981"
                                 y3="0.602667"
                                 z3="-0.583372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.633511"
                                 y3="-0.52597"
                                 z3="0.250843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.125348"
                                 y3="-1.037063"
                                 z3="-0.088316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.676107"
                                 y3="-1.422351"
                                 z3="-0.690103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.003412"
                                 y3="2.268714"
                                 z3="1.666869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.084778"
                                 y3="3.393697"
                                 z3="0.675297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.067679"
                                 y3="2.540134"
                                 z3="-1.440761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.390363"
                                 y3="2.985032"
                                 z3="-0.297274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.133829"
                                 y3="0.086949"
                                 z3="2.132483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.592923"
                                 y3="2.423733"
                                 z3="-1.068872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.17202"
                                 y3="0.691492"
                                 z3="1.364247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.688715"
                                 y3="-1.601784"
                                 z3="1.875392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.39829"
                                 y3="0.762123"
                                 z3="-1.327897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.815468"
                                 y3="-2.972841"
                                 z3="-0.266716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.252699"
                                 y3="-2.167978"
                                 z3="1.21322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.272846"
                                 y3="-0.535985"
                                 z3="-0.455434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.324528"
                                 y3="-1.425484"
                                 z3="-1.725192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.236109"
                                 y3="-2.341408"
                                 z3="-0.461436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.13659999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N3O2/c1-15-10-4-2-9(3-5-10)6-7-14-8-11(12)16-13-14/h2-5,8H,6-7,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,12,13,6,7,11,8,14,15,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:30OONN2NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;;;s3s6;s6;s8;s8;s3;s9;s10;s2s12s13;s1s5s11;s2;s6;s6;s7;s7;s9;s10;s11;s12;s13;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8675145 0.3035041 0.2615193</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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                        <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>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <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="188">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</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                             dataType="xsd:double"
                             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">-29.2311 -64.6996 -87.4147</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.5505 -16.1381 -3.4404</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">31.2173 -4.2511 -26.9662 9.5505 -16.1381 -3.4404</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-58.6785 -25.4904 21.9371 -69.3531 -94.0760 2.1171 -11.6981 -9.9474 -2.0377 10.8428</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2727.7323 -944.6411 -501.4176 241.3305 -306.0504 190.2891 -17.6735 -85.0225 -19.8732 -538.7470 -651.1879 -253.7670 -17.8739 -40.4860 31.0578</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-2.299905"
                                 y3="-1.276159"
                                 z3="-0.984968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.763799"
                                 y3="-1.527378"
                                 z3="0.182751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.191313"
                                 y3="0.869943"
                                 z3="-0.503436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.558046"
                                 y3="-0.052406"
                                 z3="-1.278543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.096331"
                                 y3="-2.011069"
                                 z3="0.351969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.503906"
                                 y3="2.280941"
                                 z3="0.714789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a7"
                                 x3="-1.573095"
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                                 z3="-0.43103">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.123058"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-0.794465"
                                 z3="1.213767">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 z3="-0.57085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.76962"
                                 y3="-0.561455"
                                 z3="0.24368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 y3="-0.994375"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.773432">
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                                 x3="-1.010634"
                                 y3="2.145812"
                                 z3="1.687848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a18"
                                 x3="-0.132399"
                                 y3="3.322974"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-1.102624"
                                 y3="2.400357"
                                 z3="-1.409319">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.380172"
                                 y3="2.94713"
                                 z3="-0.270318">
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                                 id="a21"
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                                 y3="-0.053124"
                                 z3="2.131142">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
                                 x3="1.638117"
                                 y3="2.417646"
                                 z3="-1.030766">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a23"
                                 x3="-3.825858"
                                 y3="0.98854"
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                                 id="a24"
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                                 y3="-1.686675"
                                 z3="1.841869">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="3.495553"
                                 y3="0.806892"
                                 z3="-1.312543">
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                                 x3="-3.961699"
                                 y3="-2.948711"
                                 z3="-0.029388">
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                              </property>
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                                 id="a27"
                                 x3="-4.845306"
                                 y3="-1.863158"
                                 z3="1.026969">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="5.431457"
                                 y3="-0.416405"
                                 z3="-0.552821">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="4.493801"
                                 y3="-1.324481"
                                 z3="-1.813466">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.517684"
                                 y3="-2.216766"
                                 z3="-0.625868">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.13659999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N3O2/c1-15-10-4-2-9(3-5-10)6-7-14-8-11(12)16-13-14/h2-5,8H,6-7,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,12,13,6,7,11,8,14,15,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:30OONN2NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;;;s3s6;s6;s8;s8;s3;s9;s10;s2s12s13;s1s5s11;s2;s6;s6;s7;s7;s9;s10;s11;s12;s13;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.180225 0.000000 2.202140 6.456110 0.000000 1.460860 5.712526 1.361082 0.000000 2.356828 7.876816 3.558236 3.596918 0.000000 4.332175 5.744533 2.514424 3.244856 5.608788 0.000000 3.607489 6.546341 1.480887 2.419419 4.982789 1.568627 0.000000 4.189235 4.231414 3.042139 3.153595 5.771683 1.513589 2.581876 0.000000 4.058772 3.668775 3.522629 3.478509 5.349576 2.555537 3.571918 1.424693 0.000000 4.874692 3.746741 3.901969 3.679429 6.788993 2.552999 3.304352 1.419694 2.440735 0.000000 2.267776 7.248982 1.382950 2.313525 2.538481 3.358611 2.571779 3.980891 4.093374 5.062838 0.000000 4.639265 2.372438 4.615855 4.213078 6.039966 3.849363 4.779328 2.463603 1.403078 2.822953 5.210462 0.000000 5.374502 2.489983 4.917296 4.383772 7.356927 3.853626 4.585771 2.466921 2.828726 1.408121 6.011636 2.462242 0.000000 5.265022 1.387484 5.217081 4.615732 7.018146 4.360863 5.197663 2.847278 2.443665 2.443433 6.073097 1.421724 1.422079 0.000000 1.403664 7.092733 2.219219 2.336050 1.348541 4.376593 3.665961 4.592042 4.393323 5.570778 1.404306 5.220295 6.253672 6.097101 0.000000 7.172523 1.473205 7.403972 6.574878 9.060574 6.649419 7.366619 5.163091 4.901920 4.314228 8.344472 3.733197 2.907427 2.460254 8.213971 0.000000 4.529464 6.209094 2.797065 3.732465 5.346564 1.105387 2.193311 2.172475 2.672852 3.450837 3.178813 4.065503 4.624545 4.868803 4.258435 7.266294 0.000000 5.352238 6.241859 3.416760 4.158130 6.654110 1.106620 2.134653 2.172592 3.374861 2.770472 4.298964 4.560629 4.136042 4.869011 5.407827 6.994054 1.777127 0.000000 3.889771 6.453205 2.085193 2.498110 5.614721 2.210103 1.101474 2.840004 4.013475 3.065641 3.380753 5.026271 4.304927 5.147718 4.269903 7.076468 3.108971 2.487612 0.000000 4.284079 7.614123 2.098741 3.269499 5.283576 2.221400 1.102348 3.531870 4.488083 4.285636 2.762170 5.772004 5.619511 6.252577 4.054757 8.438476 2.520349 2.471983 1.796778 0.000000 4.031553 4.532053 3.516301 3.726978 4.831720 2.767130 3.743393 2.187853 1.097603 3.439138 3.711556 2.160371 3.925907 3.433584 4.025403 5.859148 2.438937 3.672749 4.433466 4.492561 0.000000 5.399472 4.642667 4.163891 4.046975 7.376270 2.766570 3.273098 2.184395 3.440773 1.097652 5.436595 3.920415 2.161204 3.432135 6.086560 4.964398 3.805344 2.627920 2.766814 4.123746 4.354662 0.000000 3.334048 8.030427 2.175797 3.330805 3.066322 3.570857 2.902094 4.483746 4.632733 5.666925 1.084282 5.867389 6.724584 6.809608 2.269942 9.161438 3.137279 4.375963 3.856308 2.713198 4.094607 5.977720 0.000000 5.023484 2.551154 5.312904 4.889056 6.121664 4.740314 5.654738 3.463746 2.186534 3.916253 5.690385 1.093744 3.442256 2.167655 5.517280 4.022483 4.774356 5.503644 5.990690 6.609022 2.511534 5.013504 6.325202 0.000000 6.167150 2.785081 5.744482 5.126248 8.267297 4.720017 5.333599 3.450369 3.922137 2.167713 6.921880 3.459780 1.093525 2.195719 7.148186 2.607238 5.576807 4.846847 4.867415 6.339637 5.019222 2.474671 7.658653 4.351357 0.000000 2.544037 7.858022 4.235695 3.965668 1.021143 6.313430 5.702358 6.279311 5.756456 7.184218 3.414198 6.235919 7.584898 7.147322 2.061742 9.006548 6.132850 7.383167 6.220213 6.109028 5.322434 7.820389 4.054197 6.218184 8.447583 0.000000 3.297200 8.656913 4.105565 4.404576 1.019052 6.009890 5.427119 6.339506 5.904236 7.465284 2.862709 6.690586 8.114387 7.764990 2.068724 9.893630 5.586887 7.015900 6.174199 5.558661 5.240157 8.037060 3.030067 6.729550 9.064901 1.753590 0.000000 7.791012 2.134575 7.730701 7.036499 9.702594 6.641614 7.483037 5.213333 5.126327 4.242363 8.736478 4.094795 2.898463 2.782235 8.770325 1.105707 7.286020 6.817422 7.166725 8.509683 6.116994 4.759170 9.479654 4.505708 2.412748 9.742583 10.497652 0.000000 6.844208 2.135171 7.156985 6.207187 8.885431 6.660947 7.157992 5.230085 5.148251 4.251817 8.176949 4.115409 2.900379 2.790495 8.003384 1.105855 7.389246 7.018134 6.734815 8.238900 6.152394 4.771904 9.059860 4.536052 2.406278 8.792983 9.776358 1.814669 0.000000 7.882156 2.050667 8.304902 7.428082 9.665803 7.634545 8.363363 6.130218 5.707006 5.373269 9.167215 4.421757 3.973842 3.323857 8.925928 1.098428 8.185616 8.021001 8.109260 9.442900 6.581621 6.057454 9.999475 4.466778 3.701762 9.526292 10.499928 1.803904 1.804134 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9346513 0.2841879 0.2459817</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= 185 185 185 185 185 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="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= 7750 NPrTT= 39718 LenC2= 6991 LenP2D= 23215.</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= 188 RedAO= T EigKep= 7.32D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 183 183 183 183 183 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">-740.746891249645</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.293873398533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.453017851112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.841312606701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.547439208168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.955831984134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114519377433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.969010363276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013178379142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.988993938317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019983575042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.993205700525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004211762207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.994058469649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000852769124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.994105661000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047191351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.994108548018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002887019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.994293517354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184969336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.994294438938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000921584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.994294139382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000299556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.994294569207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000429825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.994294624294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.994294627070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.994294627341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.994294627426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.994294627420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-740.994294627</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.381259768085e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.865423365990e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.309300236244e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   939524096 MDV=   781572938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572938 LenY=   781537153</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=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.73619707e+00 5.42731411e-02 3.24814262e-01</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 8 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014803134 -0.010737114 0.022231552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004824779 -0.008485125 0.002865859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025071178 0.001300618 0.030623888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041592807 0.021111646 -0.060796084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004273800 -0.003716466 0.006715487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003459728 0.011434161 0.012475053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003211619 0.014652996 -0.014328088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002906178 0.006657943 0.004769561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006314797 -0.000349427 0.002480620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002004322 0.004697725 -0.003684089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003442853 -0.006896775 0.003876603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002877406 -0.002312333 0.000332809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007376881 -0.000302380 -0.005064843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007728146 -0.007094268 0.009155819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001763887 0.004615791 -0.001430152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003865173 -0.013289632 0.007012800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000594374 -0.001729970 -0.003134035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005641946 -0.004596461 -0.004197062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006920457 -0.009664331 0.008931466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003955967 -0.008477830 -0.001235318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003562523 0.000166633 0.004143717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043269 0.003707876 -0.002140870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000564612 0.002147791 -0.000134890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001381278 -0.002270620 0.000715277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003082590 0.000476211 -0.002715748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000869876 -0.000724304 -0.002628789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000709390 0.000556685 0.001365094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005468256 0.005644855 -0.001547320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000825743 0.001013403 -0.008643952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005319005 0.002462702 -0.006014365</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060796084</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010884410</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008605103261</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008633035339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027932078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008632486252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000549087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008633306622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000820370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008633495115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008633518359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008633521858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008633522265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008633522325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008633522332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-741.008633522</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.376041050632e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.841811940966e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.298065250778e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   939524096 MDV=   781572938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572938 LenY=   781537153</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=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="188">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.376041050632D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1891.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T23:16:04.000+01:00</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 O 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.130916 -0.243974 0.007417 0.109121 -0.583162 -0.603940 -0.367394 0.492183 -0.386687 -0.376717 -0.234131 -0.361164 -0.360155 0.333811 0.329740 -0.537742 0.241525 0.277022 0.284512 0.275098 0.230768 0.238749 0.330330 0.271223 0.262919 0.393065 0.385118 0.234783 0.229184 0.259416</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <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">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">1.13265 0.85889 0.98648 0.90875 1.07351 1.10751 1.15885 0.27767 0.32229 0.34187 1.13234 0.85934 0.94762 0.89991 1.04950 1.17879 1.19918 0.22695 0.37752 0.37507 1.15944 0.83076 0.86968 0.65077 1.00365 1.01495 1.00120 0.18783 0.08181 0.21683 1.16080 0.82914 0.98817 0.91159 0.94266 0.67981 0.97008 0.18467 0.00583 0.21467 1.15899 0.83143 0.82081 0.72288 1.06705 0.98909 1.11379 0.30469 0.20699 0.37168 1.17427 0.81416 0.72413 0.70783 0.86593 0.93473 0.87501 0.11391 0.20736 0.15767 1.17438 0.81415 0.74588 0.65479 0.91642 0.73951 0.96844 0.15004 0.05762 0.16131 1.17435 0.81407 0.74969 0.39645 0.86427 0.86861 0.86347 -0.06095 -0.10378 -0.06097 1.17441 0.81405 0.75305 0.54800 0.88209 0.87187 0.85388 0.21179 0.08712 0.19080 1.17439 0.81401 0.75097 0.57638 0.86818 0.89440 0.84646 0.08565 0.19947 0.15866 1.17419 0.81449 0.75769 0.44978 0.86296 0.88745 0.90004 0.14299 0.07512 0.17227 1.17435 0.81409 0.75195 0.54892 0.86416 0.90662 0.85340 0.08573 0.17594 0.16276 1.17432 0.81411 0.74881 0.53519 0.90003 0.86955 0.86476 0.15573 0.08086 0.19361 1.17449 0.81402 0.78052 0.32049 0.81097 0.83077 0.88017 -0.00489 0.03282 0.02984 1.17446 0.81424 0.79607 0.21538 0.79649 0.92301 0.79840 0.02599 0.02151 0.07590 1.17435 0.81431 0.75015 0.69645 0.79822 0.98549 0.85084 0.11549 0.22062 0.12896 0.51165 0.24670 0.50572 0.22332 0.50679 0.21096 0.50756 0.22749 0.51571 0.25071 0.51468 0.25040 0.49849 0.17816 0.50923 0.22248 0.51303 0.22778 0.47436 0.13582 0.47744 0.14010 0.51037 0.25459 0.51075 0.25824 0.51072 0.22454</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 O 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.168463 -0.246228 -0.016916 0.112580 -0.587413 -0.574996 -0.382541 0.494791 -0.387050 -0.368567 -0.236982 -0.337943 -0.336984 0.330793 0.358558 -0.534881 0.241645 0.270968 0.282248 0.264956 0.233580 0.234927 0.323355 0.268286 0.259196 0.389825 0.382452 0.235045 0.231014 0.264745</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.74921370e+00 3.73672545e-01 2.21634317e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-9.5295 0.9498 0.5633</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.5933</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.2088 -67.1487 -88.2174</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.6072 -17.4102 -3.5384</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">40.3162 -9.6238 -30.6924 7.6072 -17.4102 -3.5384</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-106.6410 -16.5085 5.3888 -67.9765 -90.7945 0.0764 -7.3326 -6.1068 -3.0776 10.9136</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2576.7228 -924.0681 -436.2615 256.1524 -381.3541 181.8747 -19.2010 -20.5171 -18.1110 -591.8901 -711.0314 -245.6336 -10.9056 -32.0891 18.8804</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">-741.0086335</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.737E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.406E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">29.9740864,-7.1550242,-22.8190622,5.6557792,-12.9440312,-2.6307086</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.7628971 0.3415497 0.2622648</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.29990469"
                        y3="-1.27615857"
                        z3="-0.98496774">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000068635 -0.000040517 0.000000718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000027406 -0.000042132 0.000026232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000049446 0.000115604 0.000103019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000011265 -0.000091701 -0.000068803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000020924 -0.000031820 -0.000004231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000075661 0.000021103 0.000062976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000044690 0.000022229 -0.000085560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000042015 0.000016700 -0.000005585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005143 0.000006019 -0.000013783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000025698 -0.000019629 -0.000015128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008052 -0.000085780 -0.000008625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000041318 0.000001342 -0.000023936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012987 0.000026968 -0.000007303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000060118 0.000012867 0.000032208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000039785 0.000054223 0.000051327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004623 -0.000005002 0.000002420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002784 -0.000010923 -0.000015368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000013236 -0.000000317 -0.000031465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000021656 -0.000007480 -0.000004973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000018337 -0.000006931 0.000005807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010347 0.000001978 0.000009747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007654 -0.000002357 -0.000007709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000016522 0.000047630 -0.000024426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010490 0.000005400 0.000011495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009075 0.000000746 -0.000005476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007194 0.000011509 -0.000009865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000013159 0.000005178 0.000014740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002072 -0.000000041 -0.000004407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000043 -0.000002360 0.000002627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000011738 -0.000002504 0.000013329</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.76379867"
                        y3="-1.52737822"
                        z3="0.18275093"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.19131291"
                        y3="0.86994344"
                        z3="-0.50343634"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.55804595"
                        y3="-0.05240565"
                        z3="-1.2785431"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.09633062"
                        y3="-2.01106867"
                        z3="0.35196868"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.50390581"
                        y3="2.2809411"
                        z3="0.71478852"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.57309499"
                        y3="2.21366622"
                        z3="-0.43102981"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.63140613"
                        y3="1.29378917"
                        z3="0.54881042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.70499115"
                        y3="0.12305824"
                        z3="1.35734348"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.65609895"
                        y3="1.51326665"
                        z3="-0.40898103"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.23102475"
                        y3="0.37366683"
                        z3="0.26158696"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.75673421"
                        y3="-0.79446544"
                        z3="1.21376668"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.71827517"
                        y3="0.60311028"
                        z3="-0.57085004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.76961968"
                        y3="-0.56145512"
                        z3="0.24367962"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.30515621"
                        y3="-0.99437464"
                        z3="-0.04670337"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.86919059"
                        y3="-1.3425662"
                        z3="-0.77343184"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.01063441"
                        y3="2.14581168"
                        z3="1.68784846"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.1323991"
                        y3="3.32297365"
                        z3="0.68726228"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.10262399"
                        y3="2.40035665"
                        z3="-1.40931897"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.38017179"
                        y3="2.94712988"
                        z3="-0.270318"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.05324845"
                        y3="-0.05312381"
                        z3="2.13114197"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.6381168"
                        y3="2.41764569"
                        z3="-1.03076561"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.82585847"
                        y3="0.98854044"
                        z3="0.92774751"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.83239055"
                        y3="-1.68667546"
                        z3="1.84186931"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.49555345"
                        y3="0.8068925"
                        z3="-1.31254252"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.96169903"
                        y3="-2.9487115"
                        z3="-0.02938803"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.84530631"
                        y3="-1.86315805"
                        z3="1.02696902"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.43145654"
                        y3="-0.41640465"
                        z3="-0.55282148"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.49380141"
                        y3="-1.32448087"
                        z3="-1.81346639"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.51768418"
                        y3="-2.21676557"
                        z3="-0.62586758"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.13659999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N3O2/c1-15-10-4-2-9(3-5-10)6-7-14-8-11(12)16-13-14/h2-5,8H,6-7,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,12,13,6,7,11,8,14,15,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:30OONN2NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;;;s3s6;s6;s8;s8;s3;s9;s10;s2s12s13;s1s5s11;s2;s6;s6;s7;s7;s9;s10;s11;s12;s13;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216812</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14N3O2)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.2999"
                        y3="-1.27616"
                        z3="-0.98497"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.7638"
                        y3="-1.52738"
                        z3="0.18275"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.19131"
                        y3="0.86994"
                        z3="-0.50344"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.55805"
                        y3="-0.05241"
                        z3="-1.27854"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.09633"
                        y3="-2.01107"
                        z3="0.35197"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.50391"
                        y3="2.28094"
                        z3="0.71479"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5731"
                        y3="2.21367"
                        z3="-0.43103"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.63141"
                        y3="1.29379"
                        z3="0.54881"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.70499"
                        y3="0.12306"
                        z3="1.35734"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6561"
                        y3="1.51327"
                        z3="-0.40898"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.23103"
                        y3="0.37367"
                        z3="0.26159"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.75673"
                        y3="-0.79447"
                        z3="1.21377"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.71828"
                        y3="0.60311"
                        z3="-0.57085"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.76962"
                        y3="-0.56146"
                        z3="0.24368"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.30516"
                        y3="-0.99438"
                        z3="-0.0467"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.86919"
                        y3="-1.34257"
                        z3="-0.77343"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.01063"
                        y3="2.14581"
                        z3="1.68785"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.1324"
                        y3="3.32297"
                        z3="0.68726"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.10262"
                        y3="2.40036"
                        z3="-1.40932"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.38017"
                        y3="2.94713"
                        z3="-0.27032"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.05325"
                        y3="-0.05312"
                        z3="2.13114"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.63812"
                        y3="2.41765"
                        z3="-1.03077"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.82586"
                        y3="0.98854"
                        z3="0.92775"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.83239"
                        y3="-1.68668"
                        z3="1.84187"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.49555"
                        y3="0.80689"
                        z3="-1.31254"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.9617"
                        y3="-2.94871"
                        z3="-0.02939"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.84531"
                        y3="-1.86316"
                        z3="1.02697"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.43146"
                        y3="-0.41641"
                        z3="-0.55282"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.4938"
                        y3="-1.32448"
                        z3="-1.81347"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.51768"
                        y3="-2.21677"
                        z3="-0.62587"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="C11H14N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.13659999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N3O2/c1-15-10-4-2-9(3-5-10)6-7-14-8-11(12)16-13-14/h2-5,8H,6-7,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,12,13,6,7,11,8,14,15,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:30OONN2NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;;;s3s6;s6;s8;s8;s3;s9;s10;s2s12s13;s1s5s11;s2;s6;s6;s7;s7;s9;s10;s11;s12;s13;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1780.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=000216812-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">000216812</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 16 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 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 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">0.000117 0.000035 0.038028 0.012817</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">-2.033957e-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">1065.1339268658</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.299905"
                                 y3="-1.276159"
                                 z3="-0.984968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.763799"
                                 y3="-1.527378"
                                 z3="0.182751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.191313"
                                 y3="0.869943"
                                 z3="-0.503436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.558046"
                                 y3="-0.052406"
                                 z3="-1.278543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.096331"
                                 y3="-2.011069"
                                 z3="0.351969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.503906"
                                 y3="2.280941"
                                 z3="0.714789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.573095"
                                 y3="2.213666"
                                 z3="-0.43103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.631406"
                                 y3="1.293789"
                                 z3="0.54881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.704991"
                                 y3="0.123058"
                                 z3="1.357343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.656099"
                                 y3="1.513267"
                                 z3="-0.408981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.231025"
                                 y3="0.373667"
                                 z3="0.261587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.756734"
                                 y3="-0.794465"
                                 z3="1.213767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.718275"
                                 y3="0.60311"
                                 z3="-0.57085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.76962"
                                 y3="-0.561455"
                                 z3="0.24368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.305156"
                                 y3="-0.994375"
                                 z3="-0.046703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.869191"
                                 y3="-1.342566"
                                 z3="-0.773432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.010634"
                                 y3="2.145812"
                                 z3="1.687848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.132399"
                                 y3="3.322974"
                                 z3="0.687262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.102624"
                                 y3="2.400357"
                                 z3="-1.409319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.380172"
                                 y3="2.94713"
                                 z3="-0.270318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.053248"
                                 y3="-0.053124"
                                 z3="2.131142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.638117"
                                 y3="2.417646"
                                 z3="-1.030766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.825858"
                                 y3="0.98854"
                                 z3="0.927748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.832391"
                                 y3="-1.686675"
                                 z3="1.841869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.495553"
                                 y3="0.806892"
                                 z3="-1.312543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.961699"
                                 y3="-2.948711"
                                 z3="-0.029388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.845306"
                                 y3="-1.863158"
                                 z3="1.026969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.431457"
                                 y3="-0.416405"
                                 z3="-0.552821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.493801"
                                 y3="-1.324481"
                                 z3="-1.813466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.517684"
                                 y3="-2.216766"
                                 z3="-0.625868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.13659999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N3O2/c1-15-10-4-2-9(3-5-10)6-7-14-8-11(12)16-13-14/h2-5,8H,6-7,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,12,13,6,7,11,8,14,15,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:30OONN2NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;;;s3s6;s6;s8;s8;s3;s9;s10;s2s12s13;s1s5s11;s2;s6;s6;s7;s7;s9;s10;s11;s12;s13;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.180225 0.000000 2.202140 6.456110 0.000000 1.460860 5.712526 1.361083 0.000000 2.356828 7.876816 3.558236 3.596918 0.000000 4.332176 5.744533 2.514424 3.244856 5.608788 0.000000 3.607489 6.546341 1.480887 2.419419 4.982790 1.568627 0.000000 4.189235 4.231414 3.042139 3.153595 5.771683 1.513589 2.581876 0.000000 4.058772 3.668775 3.522629 3.478508 5.349576 2.555536 3.571918 1.424693 0.000000 4.874692 3.746741 3.901970 3.679429 6.788994 2.552999 3.304351 1.419694 2.440735 0.000000 2.267776 7.248983 1.382950 2.313525 2.538482 3.358610 2.571779 3.980891 4.093374 5.062838 0.000000 4.639266 2.372439 4.615855 4.213078 6.039966 3.849363 4.779327 2.463602 1.403077 2.822953 5.210462 0.000000 5.374502 2.489983 4.917296 4.383771 7.356927 3.853626 4.585771 2.466921 2.828726 1.408121 6.011636 2.462242 0.000000 5.265022 1.387484 5.217081 4.615733 7.018147 4.360864 5.197663 2.847278 2.443665 2.443433 6.073098 1.421724 1.422078 0.000000 1.403664 7.092733 2.219219 2.336050 1.348541 4.376593 3.665961 4.592042 4.393322 5.570778 1.404307 5.220295 6.253672 6.097101 0.000000 7.172524 1.473205 7.403973 6.574878 9.060574 6.649419 7.366619 5.163091 4.901920 4.314228 8.344472 3.733197 2.907427 2.460254 8.213971 0.000000 4.529465 6.209094 2.797065 3.732465 5.346565 1.105385 2.193310 2.172475 2.672852 3.450836 3.178813 4.065502 4.624544 4.868802 4.258435 7.266294 0.000000 5.352239 6.241859 3.416760 4.158130 6.654111 1.106620 2.134654 2.172593 3.374862 2.770472 4.298964 4.560629 4.136043 4.869011 5.407827 6.994054 1.777127 0.000000 3.889772 6.453206 2.085194 2.498111 5.614721 2.210104 1.101474 2.840004 4.013475 3.065641 3.380753 5.026271 4.304927 5.147719 4.269903 7.076468 3.108971 2.487611 0.000000 4.284080 7.614123 2.098742 3.269499 5.283576 2.221400 1.102348 3.531870 4.488084 4.285636 2.762170 5.772004 5.619512 6.252577 4.054758 8.438476 2.520349 2.471983 1.796778 0.000000 4.031554 4.532053 3.516301 3.726979 4.831721 2.767130 3.743394 2.187853 1.097603 3.439138 3.711557 2.160370 3.925907 3.433584 4.025403 5.859148 2.438938 3.672750 4.433466 4.492562 0.000000 5.399473 4.642668 4.163892 4.046975 7.376271 2.766571 3.273098 2.184395 3.440774 1.097653 5.436595 3.920415 2.161205 3.432136 6.086560 4.964399 3.805343 2.627920 2.766815 4.123746 4.354662 0.000000 3.334048 8.030427 2.175796 3.330805 3.066322 3.570857 2.902095 4.483745 4.632732 5.666925 1.084281 5.867388 6.724584 6.809608 2.269942 9.161438 3.137279 4.375963 3.856308 2.713198 4.094607 5.977721 0.000000 5.023485 2.551154 5.312904 4.889056 6.121665 4.740313 5.654738 3.463745 2.186534 3.916252 5.690385 1.093743 3.442255 2.167655 5.517279 4.022482 4.774355 5.503644 5.990690 6.609022 2.511534 5.013504 6.325202 0.000000 6.167150 2.785081 5.744482 5.126247 8.267297 4.720018 5.333598 3.450368 3.922137 2.167713 6.921880 3.459780 1.093525 2.195719 7.148186 2.607238 5.576807 4.846847 4.867415 6.339637 5.019221 2.474671 7.658653 4.351356 0.000000 2.544037 7.858022 4.235694 3.965667 1.021142 6.313429 5.702358 6.279310 5.756456 7.184218 3.414198 6.235919 7.584897 7.147322 2.061741 9.006549 6.132850 7.383167 6.220213 6.109027 5.322434 7.820389 4.054196 6.218184 8.447582 0.000000 3.297200 8.656913 4.105564 4.404576 1.019052 6.009889 5.427119 6.339505 5.904236 7.465284 2.862708 6.690585 8.114386 7.764990 2.068724 9.893630 5.586887 7.015900 6.174199 5.558661 5.240157 8.037060 3.030066 6.729550 9.064900 1.753590 0.000000 7.791013 2.134575 7.730702 7.036499 9.702595 6.641615 7.483038 5.213333 5.126327 4.242364 8.736479 4.094796 2.898464 2.782235 8.770326 1.105706 7.286020 6.817423 7.166725 8.509684 6.116994 4.759171 9.479654 4.505708 2.412749 9.742584 10.497652 0.000000 6.844208 2.135170 7.156984 6.207187 8.885431 6.660947 7.157991 5.230084 5.148250 4.251817 8.176949 4.115409 2.900378 2.790494 8.003384 1.105855 7.389245 7.018134 6.734814 8.238900 6.152393 4.771904 9.059859 4.536051 2.406278 8.792982 9.776357 1.814670 0.000000 7.882157 2.050667 8.304902 7.428081 9.665804 7.634545 8.363363 6.130218 5.707006 5.373269 9.167215 4.421758 3.973842 3.323857 8.925927 1.098428 8.185616 8.021002 8.109260 9.442900 6.581621 6.057455 9.999474 4.466778 3.701762 9.526292 10.499927 1.803904 1.804134 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14N3O2(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.23854"
                                 y3="-1.414698"
                                 z3="-0.954472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.824435"
                                 y3="-1.361415"
                                 z3="0.242477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.234084"
                                 y3="0.740772"
                                 z3="-0.503531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.554035"
                                 y3="-0.161439"
                                 z3="-1.262541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.004704"
                                 y3="-2.214887"
                                 z3="0.385303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.621415"
                                 y3="2.247398"
                                 z3="0.701338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.680564"
                                 y3="2.113197"
                                 z3="-0.447917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.560179"
                                 y3="1.31294"
                                 z3="0.554454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.685146"
                                 y3="0.158637"
                                 z3="1.380117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.578031"
                                 y3="1.567121"
                                 z3="-0.402049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.252879"
                                 y3="0.206677"
                                 z3="0.264161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.779858"
                                 y3="-0.709923"
                                 z3="1.254273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.682905"
                                 y3="0.706154"
                                 z3="-0.546247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.785336"
                                 y3="-0.442961"
                                 z3="0.285229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.260616"
                                 y3="-1.167588"
                                 z3="-0.02465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.924528"
                                 y3="-1.138006"
                                 z3="-0.711575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.12596"
                                 y3="2.102244"
                                 z3="1.674088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.299546"
                                 y3="3.30538"
                                 z3="0.660341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.214651"
                                 y3="2.308055"
                                 z3="-1.426795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.522254"
                                 y3="2.80977"
                                 z3="-0.301242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.067698"
                                 y3="-0.042282"
                                 z3="2.153155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.520298"
                                 y3="2.460693"
                                 z3="-1.036902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.879438"
                                 y3="0.802061"
                                 z3="0.918841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.894593"
                                 y3="-1.588515"
                                 z3="1.895511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.453302"
                                 y3="0.935998"
                                 z3="-1.2875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.82394"
                                 y3="-3.150419"
                                 z3="0.018103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.763159"
                                 y3="-2.093076"
                                 z3="1.054912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.441206"
                                 y3="-0.183177"
                                 z3="-0.50198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.553828"
                                 y3="-1.152542"
                                 z3="-1.753346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.612962"
                                 y3="-1.978279"
                                 z3="-0.54865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.13659999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N3O2/c1-15-10-4-2-9(3-5-10)6-7-14-8-11(12)16-13-14/h2-5,8H,6-7,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,12,13,6,7,11,8,14,15,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2/rA:30OONN2NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;;;s3s6;s6;s8;s8;s3;s9;s10;s2s12s13;s1s5s11;s2;s6;s6;s7;s7;s9;s10;s11;s12;s13;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9346513 0.2841878 0.2459817</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 6991 LenP2D= 23215.</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= 188 RedAO= T EigKep= 7.32D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 184 185 185 185 185 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">-740.761347776985</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-739.765929258694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.995418518291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.605110354481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.839181095786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.095289258230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.509821096251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.967322189513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.872032931283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.974586153492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007263963980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.003340600150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028754446658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.007608987305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004268387155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008096399715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000487412410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008324834082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228434367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008361737122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036903040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008371222600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009485477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008610469522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239246923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008610839149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000369627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008610954137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008611275248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008611349784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008611355984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008611356760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008611356980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.008611356982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-741.008611357</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">7.376042729921e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.841812259530e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.298065448315e+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=161327011.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127210 IEndB=      127210 NGot=   939524096 MDV=   781572626</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572626 LenY=   781536841</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=  17766 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= 939523604 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=161208727.</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= 17766 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= 8.11D-15 1.08D-09 XBig12= 4.08D+03 6.12D+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= 8.11D-15 1.08D-09 XBig12= 4.53D+02 4.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 2.09D+00 1.68D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 8.24D-04 3.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 1.14D-07 3.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 5.69D-12 2.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 8.86D-16 2.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 428 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 187.94 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">304.355 5.713 151.787 -12.377 -8.507 107.675</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">750.023 6.725 310.134 -6.895 -27.044 241.282</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">PT1670.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T23:23:16.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-19.03280 -18.89220 -14.28983 -14.27210 -14.20882 -10.20534 -10.13058 -10.10922 -10.07137 -10.04821 -10.03611 -10.02801 -10.01875 -10.01868 -10.01214 -10.00834 -1.25610 -1.11009 -1.06905 -1.03815 -0.93193 -0.90094 -0.87732 -0.81409 -0.78805 -0.77556 -0.76851 -0.73847 -0.71063 -0.68055 -0.66302 -0.65264 -0.64194 -0.62934 -0.62057 -0.58927 -0.57945 -0.56380 -0.54510 -0.53316 -0.52817 -0.51080 -0.50341 -0.50048 -0.48587 -0.48365 -0.47789 -0.47637 -0.46754 -0.45414 -0.43616 -0.43305 -0.41631 -0.38180 -0.37677 -0.37447 -0.33623 -0.29639</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.26624 -0.17845 -0.17729 -0.14733 -0.13743 -0.11005 -0.08855 -0.06661 -0.05494 -0.05101 -0.04520 -0.02861 -0.02780 -0.01975 -0.01286 0.00267 0.00597 0.01439 0.01991 0.04085 0.04418 0.05119 0.05963 0.06372 0.07552 0.08737 0.08930 0.09130 0.10065 0.10335 0.10942 0.12939 0.14407 0.14432 0.14728 0.15662 0.16702 0.17984 0.18566 0.19497 0.20140 0.20417 0.20677 0.22551 0.22695 0.23008 0.23506 0.24535 0.24821 0.25872 0.26848 0.28528 0.28832 0.28964 0.29710 0.30723 0.31484 0.32154 0.33415 0.33782 0.35279 0.36021 0.38101 0.38641 0.40777 0.42457 0.43950 0.45426 0.46824 0.49830 0.50557 0.51534 0.54121 0.55440 0.56790 0.58158 0.59974 0.61755 0.64228 0.64967 0.67996 0.68486 0.69387 0.69844 0.73211 0.75695 0.77779 0.78990 0.81495 0.83720 0.84291 0.86033 0.86579 0.90676 0.92586 0.94256 0.95221 0.96149 0.96568 0.98253 1.00002 1.02150 1.04728 1.05785 1.10216 1.14241 1.18394 1.22958 1.23813 1.24038 1.29120 1.38148 1.53299 1.69032 22.11915 22.18208 22.36511 22.41307 22.42582 22.44137 22.46646 22.49973 22.54544 22.60366 22.67146 31.14105 31.25559 31.28507 41.29411 41.46042</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 O 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.168458 -0.246209 -0.016893 0.112545 -0.587411 -0.574895 -0.382598 0.494732 -0.386999 -0.368564 -0.236993 -0.337945 -0.336871 0.330660 0.358560 -0.534929 0.241631 0.270964 0.282251 0.264955 0.233577 0.234923 0.323356 0.268286 0.259196 0.389832 0.382453 0.235068 0.231028 0.264750</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.168458 -0.246209 -0.016893 0.112545 0.184874 -0.062300 0.164607 0.494732 -0.153422 -0.133641 0.086363 -0.069660 -0.077675 0.330660 0.358560 0.195917</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.77607227e+00 1.66363330e-01 2.41378395e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.04355143e+02 5.71289961e+00 1.51787213e+02 -1.23768769e+01 -8.50733564e+00 1.07674615e+02</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">-4.7707 -0.0005 0.0007 0.0009 6.1267 14.0967 21.8642 37.1348 44.7070</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">21.6556 36.9968 44.6218 74.6381 100.5225 124.5473 173.1323 217.0673 227.6237 262.9836 289.7507 337.9741 344.8587 359.1665 401.2808 412.1387 422.7651 456.0097 504.2844 543.0455 568.7407 595.7541 616.7906 629.2452 657.2368 690.1381 716.9905 727.2738 737.6897 794.4937 816.1401 821.2973 838.4810 899.3750 920.9047 930.7727 953.0740 967.6138 974.9474 999.0632 1001.9705 1009.6883 1025.8040 1090.8997 1110.2205 1116.5393 1150.5745 1156.6416 1184.1430 1204.2407 1220.9627 1252.1857 1284.1804 1303.2890 1314.6874 1335.1237 1366.0822 1384.8314 1414.7656 1432.8158 1437.5592 1461.6163 1467.7463 1469.2778 1471.5996 1503.2410 1568.0992 1614.8626 1619.7239 1684.0335 2978.2889 3001.6838 3050.1472 3064.3992 3074.8798 3117.9861 3120.7977 3124.4022 3145.5663 3170.8822 3174.2997 3272.7837 3529.7148 3666.5552</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">5.5556 3.9070 6.0921 4.2079 4.2283 4.0592 3.4901 1.4691 2.2615 4.0958 2.5886 2.8302 5.0712 1.0686 3.9004 2.9572 2.7137 4.1639 3.9016 2.7027 5.2168 1.2851 3.9421 6.6697 2.4091 3.8717 5.4684 3.2107 1.8175 4.9270 2.9622 1.3626 2.0248 2.6863 4.4227 2.6165 1.4464 1.3764 7.8121 2.6696 2.3112 3.2886 1.8081 3.6551 1.2579 1.3752 1.2482 1.3013 1.2111 1.3593 1.8899 3.8810 1.7933 1.4944 1.3290 1.6337 2.3152 3.8492 2.8837 3.3832 1.2090 1.1116 1.0843 1.1344 1.0496 2.5349 6.6636 1.5557 2.8396 5.7356 1.0324 1.0607 1.0635 1.0983 1.1050 1.0902 1.0902 1.1078 1.1007 1.0938 1.0952 1.1022 1.0472 1.1048</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0015 0.0032 0.0071 0.0138 0.0252 0.0371 0.0616 0.0408 0.0690 0.1669 0.1280 0.1905 0.3553 0.0812 0.3700 0.2959 0.2858 0.5102 0.5846 0.4696 0.9942 0.2687 0.8836 1.5559 0.6131 1.0865 1.6563 1.0006 0.5827 1.8324 1.1625 0.5415 0.8387 1.2802 2.2099 1.3356 0.7741 0.7593 4.3750 1.5699 1.3671 1.9753 1.1210 2.5628 0.9135 1.0101 0.9735 1.0257 1.0005 1.1614 1.6599 3.5854 1.7424 1.4956 1.3534 1.7158 2.5456 4.3493 3.4007 4.0923 1.4721 1.3991 1.3762 1.4429 1.3392 3.3750 9.6539 2.3903 4.3893 9.5837 5.3957 5.6306 5.8293 6.0766 6.1554 6.2448 6.2560 6.3714 6.4169 6.4795 6.5021 6.9555 7.6868 8.7510</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">2.4747 6.0720 2.5518 4.4977 3.6201 2.9343 6.8706 1.8519 1.4007 1.5940 9.2429 0.5670 2.0058 1.6830 14.3961 0.6480 4.6102 0.2094 35.8593 20.1874 14.4122 259.0365 91.9491 1.6180 33.6912 6.7027 7.0270 4.6689 32.9204 8.6582 12.0479 10.7149 97.5699 13.9534 11.6397 0.1425 1.5201 1.8105 63.7527 1.0689 6.4839 22.7703 7.2058 124.9611 0.2918 23.6502 13.7410 17.1612 103.6268 12.3127 4.9801 297.9382 25.2568 16.2700 29.8305 10.3059 80.4251 6.0045 27.8528 3.8179 16.8824 7.7562 65.6071 17.9990 18.5509 89.0273 17.5666 121.0086 198.3272 909.6100 64.3021 11.8614 3.7561 6.5619 31.7889 11.2549 6.7695 1.1805 13.0622 6.7201 2.8756 24.8600 404.2701 101.6046</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 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 1</array>
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   </module>
</module>
