<?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">000232299</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.38975"
                        y3="-0.26679"
                        z3="1.03427"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.52884"
                        y3="-1.40073"
                        z3="1.15371"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.17855"
                        y3="-0.0819"
                        z3="-0.06228"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.22859"
                        y3="-1.41888"
                        z3="0.50089"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.47614"
                        y3="-1.6919"
                        z3="0.96933"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.0563"
                        y3="1.32316"
                        z3="-0.84788"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.29357"
                        y3="0.53723"
                        z3="-0.06533"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.05009"
                        y3="2.51025"
                        z3="-1.3061"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.81377"
                        y3="0.13798"
                        z3="-1.15513"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.54749"
                        y3="0.27479"
                        z3="-0.23777"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.20887"
                        y3="0.02803"
                        z3="-0.59663"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.30816"
                        y3="-0.77301"
                        z3="0.50841"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.03067"
                        y3="-1.04673"
                        z3="-0.96751"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.68728"
                        y3="1.00882"
                        z3="0.28668"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.81384"
                        y3="-0.6198"
                        z3="0.58573"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.49573"
                        y3="1.41004"
                        z3="-0.70201"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.33097"
                        y3="-1.14195"
                        z3="-0.46559"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.98393"
                        y3="0.92183"
                        z3="0.79728"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.78817"
                        y3="-0.15417"
                        z3="0.41078"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.62686"
                        y3="1.16941"
                        z3="-1.55764"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.65205"
                        y3="-0.56505"
                        z3="-2.00597"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.57228"
                        y3="-1.6444"
                        z3="1.11399"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.66208"
                        y3="-1.81269"
                        z3="-1.65109"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.04222"
                        y3="1.84007"
                        z3="0.57905"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.97826"
                        y3="-1.97167"
                        z3="-0.75271"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.36366"
                        y3="1.68006"
                        z3="1.48358"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.47495"
                        y3="3.18457"
                        z3="-1.78403"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.04829"
                        y3="2.66094"
                        z3="-1.26162"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <formula concise="C11H9ClN6O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.6102999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H9ClN6O/c12-7-3-1-6(2-4-7)5-18-9-8(16-17-18)10(19)15-11(13)14-9/h1-4,17H,5,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,9,11,19,12,10,15,16,1,8,6,7,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s11;s11;s2s7s12;s6s7s8;s13;s14;s1s17s18;s9;s9;s4;s13;s14;s17;s18;s8;s8;/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-30757.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=000232299.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">000232299</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">19 15 4 9 10 5 22 12 10 16 15 16 16 27 28 11 20 21 12 13 14 15 17 23 18 24 19 25 19 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7224 1.2015 1.4516 1.4924 1.4255 1.3603 1.0335 1.3225 1.3154 1.4494 1.4116 1.343 1.3721 1.0069 1.0105 1.5068 1.1229 1.1155 1.4944 1.4029 1.4039 1.5154 1.397 1.0908 1.3963 1.092 1.3974 1.0908 1.3978 1.0909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">4 4 9 3 3 5 4 10 15 16 16 27 3 3 3 11 11 20 3 3 6 9 9 13 5 5 10 11 11 17 11 11 18 2 2 7 6 6 7 13 13 19 14 14 19 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 10 10 5 22 22 12 16 16 27 28 28 11 20 21 20 21 21 6 12 12 13 14 14 10 15 15 17 23 23 18 24 24 7 12 12 7 8 8 19 25 25 19 26 26 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">116.2764 104.1888 120.7646 110.492 113.8541 117.5551 108.5124 112.659 123.3275 121.0084 119.9539 119.0297 109.4786 106.6872 111.6716 110.7333 111.7752 106.3421 128.9031 104.5901 126.4076 120.0199 119.8513 120.1269 109.9348 132.651 117.4079 120.1633 120.3777 119.4589 120.1992 119.9283 119.8719 123.2645 123.3435 113.3898 126.779 113.8906 119.3274 118.7935 120.6364 120.5701 118.7597 120.6637 120.5764 119.0151 119.0284 121.9565</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">9 9 10 10 4 4 4 10 10 10 4 4 9 9 3 22 4 4 16 16 10 10 16 16 15 15 27 27 28 28 3 3 20 20 21 21 3 3 6 6 9 9 14 14 9 9 13 13 5 5 10 10 11 11 23 23 11 11 24 24 13 13 25 25 14 14 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">4 4 4 4 9 9 9 9 9 9 10 10 10 10 5 5 12 12 10 10 16 16 15 15 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">5 22 5 22 11 20 21 11 20 21 6 12 6 12 12 12 10 15 3 12 7 8 2 12 6 8 6 7 6 7 13 14 13 14 13 14 5 15 5 15 17 23 17 23 18 24 18 24 2 7 2 7 19 25 19 25 19 26 19 26 1 18 1 18 1 17 1 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-151.2739 73.8778 -15.775 -150.6233 -67.2645 172.8645 57.066 164.9986 45.1276 -70.6709 -171.7985 11.6864 -38.8045 144.6803 13.2483 146.2463 -5.2117 173.8217 -174.1405 1.668 -1.9071 178.7327 -179.912 0.6094 0.7792 -179.8918 -1.0779 179.5099 179.961 0.5487 111.8186 -68.6872 -130.8229 48.6713 -12.4514 167.0428 -4.6242 176.1767 178.7453 -0.4538 179.136 -0.6969 -0.3568 179.8102 -179.3082 0.9619 0.1855 -179.5444 0.7723 -179.7496 179.7486 -0.7732 0.2646 -179.6956 -179.9009 0.1389 0.0719 179.9568 179.802 -0.3131 179.9383 -0.0038 -0.1015 179.9564 179.8935 -0.1644 0.0085 179.9506</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9316 NPrTT= 48011 LenC2= 7861 LenP2D= 25734.</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= 216 RedAO= T EigKep= 7.64D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 15 out of a maximum of 156</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00107 0.00214 0.00522 0.00952 0.01250 0.01386 0.01489 0.01670 0.01915 0.02047 0.02058 0.02063 0.02082 0.02092 0.02111 0.02122 0.02124 0.02126 0.02129 0.03068 0.04469 0.04866 0.05112 0.05912 0.06418 0.10057 0.13296 0.14488 0.15692 0.15914 0.15998 0.16001 0.16029 0.16038 0.20619 0.21707 0.22007 0.22325 0.23615 0.24371 0.24780 0.24832 0.24901 0.24997 0.25008 0.25107 0.25665 0.27368 0.30067 0.30702 0.31359 0.31623 0.31995 0.32113 0.34120 0.34579 0.34701 0.34712 0.34733 0.34882 0.37854 0.41665 0.41775 0.41953 0.42573 0.43118 0.45264 0.45701 0.45980 0.46020 0.46491 0.47497 0.48477 0.51295 0.54140 0.57650 0.61454 0.93524</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.65812207D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00161781 0.00000126 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000101 0.00000054 0.00000054</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="146">3.43752 2.39066 2.67650 2.77821 2.62275 2.58311 1.93102 2.56680 2.51934 2.68052 2.66167 2.55315 2.59382 1.92104 1.92208 2.87988 2.09228 2.09140 2.74956 2.67546 2.68149 2.82723 2.67145 2.07220 2.66582 2.07143 2.66010 2.06638 2.66503 2.06658 2.16225 1.85182 2.24690 1.95409 2.10378 2.12012 1.83988 1.92629 2.12426 2.08945 2.06496 2.12876 1.96943 1.81190 1.91397 1.95367 1.93174 1.87768 2.22060 1.83863 2.22394 2.09938 2.10416 2.07940 1.93488 2.28327 2.06497 2.10929 2.09532 2.07857 2.10724 2.09300 2.08295 2.15941 2.14864 1.97513 2.25177 1.98144 2.04998 2.07121 2.10914 2.10283 2.07332 2.10884 2.10102 2.07900 2.07829 2.12590 -3.03590 0.57582 -0.10220 -2.77366 -1.03014 3.13421 1.13195 2.36850 0.24967 -1.75260 -3.06980 0.06574 -0.14967 2.98587 0.09308 2.75952 -0.04851 3.08025 3.14004 0.00579 -0.00113 3.13923 3.14127 0.00051 -0.00190 3.14097 0.00669 -3.13598 -3.14030 0.00021 2.25844 -0.90742 -1.98837 1.12896 0.10618 -3.05968 -0.01227 3.14035 3.12325 -0.00731 3.11475 -0.02267 -0.00292 -3.14035 -3.11992 0.01870 -0.00231 3.13630 0.01788 -3.12455 -3.13733 0.00343 0.00565 -3.13922 -3.14007 -0.00175 0.00463 3.14111 -3.13400 0.00248 3.13639 -0.00327 -0.00194 3.14158 -3.14147 -0.00181 0.00520 -3.13832</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">-0.00005 -0.00008 0.00006 -0.00004 -0.00004 0.00012 0.00000 -0.00010 -0.00007 -0.00009 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00008 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 0.00001 -0.00005 -0.00001 0.00005 -0.00004 0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="146">-0.00016 -0.00018 0.00029 -0.00003 -0.00011 0.00030 0.00004 -0.00027 -0.00019 -0.00022 0.00002 0.00007 -0.00006 0.00005 0.00006 0.00006 -0.00006 -0.00002 0.00016 0.00004 0.00008 0.00040 0.00000 0.00000 0.00003 0.00002 0.00012 0.00004 0.00008 0.00004 -0.00032 0.00001 0.00015 -0.00015 -0.00039 -0.00034 -0.00002 0.00017 0.00004 0.00020 -0.00003 -0.00017 -0.00005 0.00021 0.00001 -0.00006 -0.00004 -0.00006 0.00004 -0.00005 0.00001 0.00003 -0.00005 0.00001 0.00014 0.00000 -0.00015 -0.00005 -0.00005 0.00010 -0.00001 -0.00002 0.00003 0.00008 -0.00006 -0.00003 -0.00004 0.00019 -0.00015 0.00014 -0.00003 -0.00010 0.00008 -0.00003 -0.00004 0.00008 0.00008 -0.00016 -0.00006 0.00187 -0.00074 0.00118 0.00105 0.00102 0.00097 0.00194 0.00190 0.00186 0.00059 0.00076 -0.00022 -0.00005 0.00038 -0.00159 0.00012 -0.00042 0.00042 0.00021 -0.00022 -0.00023 0.00017 0.00035 -0.00008 -0.00006 0.00000 -0.00001 0.00008 0.00007 0.00080 0.00064 0.00099 0.00083 0.00085 0.00069 -0.00057 -0.00011 -0.00040 0.00006 -0.00017 -0.00036 -0.00001 -0.00020 0.00016 0.00004 -0.00001 -0.00012 0.00040 0.00022 -0.00016 -0.00034 -0.00001 0.00000 0.00017 0.00018 0.00004 0.00005 0.00016 0.00016 0.00007 0.00005 0.00006 0.00004 -0.00009 -0.00007 -0.00009 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">-0.00011 -0.00001 0.00015 -0.00009 -0.00003 0.00019 0.00004 -0.00010 -0.00003 -0.00012 -0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00006 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00019 0.00006 0.00010 -0.00018 -0.00021 -0.00017 0.00009 0.00001 -0.00002 0.00006 -0.00009 0.00003 0.00006 -0.00004 0.00001 -0.00005 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00007 -0.00006 -0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00005 -0.00001 -0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00004 0.00005 -0.00009 0.00019 0.00141 0.00002 0.00124 -0.00071 -0.00066 -0.00066 -0.00048 -0.00043 -0.00043 -0.00034 -0.00025 -0.00057 -0.00049 0.00025 -0.00099 -0.00043 -0.00002 -0.00021 -0.00031 0.00026 0.00013 0.00002 -0.00012 -0.00005 0.00008 0.00001 -0.00011 -0.00014 -0.00025 0.00106 0.00100 0.00102 0.00096 0.00101 0.00095 0.00044 0.00009 0.00052 0.00017 -0.00017 -0.00010 -0.00012 -0.00004 0.00013 0.00007 0.00007 0.00002 -0.00050 -0.00036 -0.00007 0.00007 0.00010 0.00001 0.00003 -0.00006 -0.00002 -0.00002 0.00004 0.00004 -0.00012 -0.00004 -0.00003 0.00005 0.00008 0.00000 0.00008 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">-0.00026 -0.00020 0.00044 -0.00013 -0.00014 0.00049 0.00007 -0.00037 -0.00022 -0.00033 -0.00004 0.00008 -0.00008 0.00006 0.00004 0.00011 -0.00009 -0.00001 0.00015 0.00003 0.00009 0.00046 -0.00003 0.00000 0.00001 0.00002 0.00012 0.00006 0.00010 0.00005 -0.00051 0.00007 0.00025 -0.00034 -0.00061 -0.00051 0.00007 0.00018 0.00002 0.00026 -0.00012 -0.00014 0.00002 0.00017 0.00001 -0.00011 -0.00004 -0.00005 0.00004 -0.00001 -0.00003 0.00003 0.00002 -0.00005 0.00013 -0.00001 -0.00013 -0.00002 -0.00004 0.00007 0.00001 0.00000 -0.00001 0.00013 -0.00007 -0.00006 0.00001 0.00012 -0.00013 0.00019 -0.00005 -0.00014 0.00013 -0.00005 -0.00007 0.00012 0.00013 -0.00025 0.00014 0.00328 -0.00072 0.00242 0.00034 0.00035 0.00031 0.00146 0.00147 0.00143 0.00025 0.00050 -0.00079 -0.00053 0.00063 -0.00258 -0.00031 -0.00044 0.00021 -0.00010 0.00004 -0.00010 0.00020 0.00023 -0.00013 0.00002 0.00001 -0.00012 -0.00005 -0.00018 0.00186 0.00164 0.00201 0.00179 0.00186 0.00164 -0.00013 -0.00002 0.00012 0.00023 -0.00035 -0.00046 -0.00013 -0.00024 0.00029 0.00012 0.00007 -0.00010 -0.00010 -0.00014 -0.00024 -0.00027 0.00009 0.00001 0.00020 0.00012 0.00003 0.00003 0.00020 0.00020 -0.00005 0.00001 0.00003 0.00009 -0.00001 -0.00007 -0.00002 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">3.43725 2.39047 2.67694 2.77808 2.62261 2.58360 1.93109 2.56643 2.51912 2.68018 2.66163 2.55323 2.59374 1.92109 1.92213 2.88000 2.09218 2.09138 2.74971 2.67549 2.68157 2.82769 2.67142 2.07220 2.66583 2.07145 2.66022 2.06644 2.66513 2.06663 2.16174 1.85189 2.24715 1.95376 2.10317 2.11961 1.83995 1.92647 2.12428 2.08971 2.06485 2.12862 1.96945 1.81207 1.91399 1.95357 1.93171 1.87763 2.22064 1.83862 2.22391 2.09940 2.10418 2.07935 1.93501 2.28327 2.06484 2.10926 2.09528 2.07864 2.10725 2.09299 2.08294 2.15954 2.14857 1.97507 2.25178 1.98155 2.04985 2.07140 2.10910 2.10269 2.07345 2.10878 2.10094 2.07912 2.07842 2.12565 -3.03576 0.57910 -0.10292 -2.77124 -1.02980 3.13457 1.13226 2.36996 0.25114 -1.75117 -3.06955 0.06624 -0.15046 2.98534 0.09371 2.75694 -0.04882 3.07982 3.14024 0.00569 -0.00108 3.13913 3.14147 0.00075 -0.00203 3.14099 0.00670 -3.13610 -3.14035 0.00004 2.26030 -0.90578 -1.98636 1.13075 0.10804 -3.05804 -0.01241 3.14032 3.12337 -0.00708 3.11441 -0.02313 -0.00305 -3.14059 -3.11963 0.01881 -0.00224 3.13620 0.01777 -3.12468 -3.13757 0.00316 0.00574 -3.13921 -3.13987 -0.00164 0.00465 3.14114 -3.13381 0.00268 3.13634 -0.00327 -0.00190 -3.14151 -3.14149 -0.00188 0.00519 -3.13839</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">0.000115 0.000025 0.006195 0.001617</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.547417e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">19 15 4 9 10 5 22 12 10 16 15 16 16 27 28 11 20 21 12 13 14 15 17 23 18 24 19 25 19 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8191 1.2651 1.4163 1.4702 1.3879 1.3669 1.0219 1.3583 1.3332 1.4185 1.4085 1.3511 1.3726 1.0166 1.0171 1.524 1.1072 1.1067 1.455 1.4158 1.419 1.4961 1.4137 1.0966 1.4107 1.0962 1.4077 1.0935 1.4103 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">4 4 9 3 3 5 4 10 15 16 16 27 3 3 3 11 11 20 3 3 6 9 9 13 5 5 10 11 11 17 11 11 18 2 2 7 6 6 7 13 13 19 14 14 19 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 10 10 5 22 22 12 16 16 27 28 28 11 20 21 20 21 21 6 12 12 13 14 14 10 15 15 17 23 23 18 24 24 7 12 12 7 8 8 19 25 25 19 26 26 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">123.8876 106.1016 128.7379 111.9614 120.5376 121.4741 105.4175 110.3682 121.7109 119.7166 118.3137 121.969 112.84 103.8141 109.6626 111.9372 110.6808 107.5831 127.2309 105.346 127.4221 120.2854 120.5595 119.1408 110.8603 130.822 118.314 120.8532 120.053 119.0934 120.7358 119.9198 119.3442 123.7252 123.1082 113.1665 129.0171 113.5279 117.4549 118.6716 120.8451 120.4831 118.7926 120.8274 120.3794 119.1179 119.0771 121.805</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</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">9 9 10 10 4 4 4 10 10 10 4 4 9 9 3 22 4 4 16 16 10 10 16 16 15 15 27 27 28 28 3 3 20 20 21 21 3 3 6 6 9 9 14 14 9 9 13 13 5 5 10 10 11 11 23 23 11 11 24 24 13 13 25 25 14 14 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">4 4 4 4 9 9 9 9 9 9 10 10 10 10 5 5 12 12 10 10 16 16 15 15 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">5 22 5 22 11 20 21 11 20 21 6 12 6 12 12 12 10 15 3 12 7 8 2 12 6 8 6 7 6 7 13 14 13 14 13 14 5 15 5 15 17 23 17 23 18 24 18 24 2 7 2 7 19 25 19 25 19 26 19 26 1 18 1 18 1 17 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-173.9443 32.9922 -5.8555 -158.919 -59.0226 179.5773 64.8558 135.705 14.3049 -100.4166 -175.8867 3.7666 -8.5756 171.0777 5.3331 158.1088 -2.7794 176.4856 179.9108 0.3319 -0.0646 179.8647 179.9816 0.0295 -0.1089 179.9642 0.3833 -179.6786 -179.9258 0.0123 129.3989 -51.9912 -113.9252 64.6848 6.0836 -175.3065 -0.7033 179.9286 178.9491 -0.419 178.4623 -1.2991 -0.1673 -179.9286 -178.758 1.0712 -0.1323 179.6969 1.0242 -179.0234 -179.756 0.1964 0.3236 -179.8641 -179.9128 -0.1005 0.2651 179.9723 -179.5651 0.1421 179.7019 -0.1876 -0.1111 -180.0006 -179.9932 -0.1037 0.2982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.389751"
                                 y3="-0.26679"
                                 z3="1.034271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.528838"
                                 y3="-1.400732"
                                 z3="1.153708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.178549"
                                 y3="-0.0819"
                                 z3="-0.062281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.228591"
                                 y3="-1.418883"
                                 z3="0.500888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.476136"
                                 y3="-1.691901"
                                 z3="0.969326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.056303"
                                 y3="1.323161"
                                 z3="-0.847883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.293566"
                                 y3="0.537232"
                                 z3="-0.065329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.050092"
                                 y3="2.51025"
                                 z3="-1.306099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.813768"
                                 y3="0.137975"
                                 z3="-1.155131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.547492"
                                 y3="0.274793"
                                 z3="-0.237765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.208866"
                                 y3="0.028034"
                                 z3="-0.59663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.308156"
                                 y3="-0.773006"
                                 z3="0.508411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.030674"
                                 y3="-1.046735"
                                 z3="-0.96751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.687282"
                                 y3="1.008815"
                                 z3="0.286682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.813835"
                                 y3="-0.619799"
                                 z3="0.58573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.495728"
                                 y3="1.410042"
                                 z3="-0.702005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.330966"
                                 y3="-1.141949"
                                 z3="-0.465593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.983932"
                                 y3="0.921829"
                                 z3="0.797278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.78817"
                                 y3="-0.154167"
                                 z3="0.410777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.62686"
                                 y3="1.16941"
                                 z3="-1.557641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.652053"
                                 y3="-0.565051"
                                 z3="-2.005968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.572278"
                                 y3="-1.644403"
                                 z3="1.113988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.662081"
                                 y3="-1.812694"
                                 z3="-1.651094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.042222"
                                 y3="1.84007"
                                 z3="0.579048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.978264"
                                 y3="-1.971666"
                                 z3="-0.752711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.36366"
                                 y3="1.680056"
                                 z3="1.483582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.474946"
                                 y3="3.18457"
                                 z3="-1.784027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.048293"
                                 y3="2.660941"
                                 z3="-1.261623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H9ClN6O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.6102999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9ClN6O/c12-7-3-1-6(2-4-7)5-18-9-8(16-17-18)10(19)15-11(13)14-9/h1-4,17H,5,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,9,11,19,12,10,15,16,1,8,6,7,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s11;s11;s2s7s12;s6s7s8;s13;s14;s1s17s18;s9;s9;s4;s13;s14;s17;s18;s8;s8;/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"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                            delimiter="|"
                            dictRef="x:label"
                            size="216">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">0.74382 1.22404 0.97436 1.00996 1.08833 0.92494 1.78563 1.80322 1.80010 0.22813 0.22701 0.22744 0.71216 0.93256 0.89098 0.57196 0.94942 0.89756 1.13244 0.85921 0.97593 0.83199 1.24296 1.13625 1.03043 0.33988 0.30045 0.31106 1.15949 0.83061 0.84901 0.78270 0.99697 0.91528 1.06527 0.13507 0.14734 0.26470 1.15951 0.83074 0.86505 0.75463 0.95671 0.93934 1.09377 0.12162 0.21470 0.33235 1.15998 0.83000 0.91430 0.77916 0.83665 1.06853 0.94269 -0.06984 0.23842 0.23615 1.15967 0.83043 0.87542 0.74040 0.94008 1.02111 0.98480 0.04333 0.21555 0.30116 1.15965 0.83047 0.87658 0.70895 1.12404 0.91555 0.92360 0.30628 0.01438 0.19795 1.15907 0.83133 0.82708 0.71897 1.00821 1.02376 1.12380 0.18672 0.26633 0.42279 1.17429 0.81412 0.73003 0.73385 0.83481 0.97842 0.83364 0.05341 0.24311 0.12582 1.17437 0.81404 0.77799 0.28453 0.83163 0.89888 0.83411 -0.05625 0.10515 0.17019 1.17433 0.81397 0.75227 0.37936 0.88813 0.88604 0.84023 -0.13250 -0.10082 0.04234 1.17433 0.81392 0.76695 0.45237 0.93615 0.83339 0.82594 0.01518 0.14663 0.20907 1.17437 0.81403 0.75373 0.54101 0.90600 0.88691 0.83258 0.08959 0.18177 0.23334 1.17437 0.81401 0.75371 0.54401 0.91260 0.88847 0.82517 0.09985 0.18477 0.15009 1.17444 0.81408 0.79170 0.22147 0.87952 0.85212 0.80452 0.20192 0.08824 0.12997 1.17452 0.81433 0.78689 0.25332 0.84890 0.84793 0.80224 0.22672 0.06955 0.15825 1.17435 0.81406 0.75307 0.50755 0.91682 0.88886 0.82483 0.08857 0.12771 0.10648 1.17435 0.81406 0.75319 0.51073 0.90427 0.88225 0.84393 0.01379 0.10588 0.20426 1.17439 0.81398 0.75622 0.60869 0.80582 0.92811 0.86254 -0.02730 0.08629 0.14684 0.49814 0.23817 0.50702 0.24388 0.48111 0.16378 0.51656 0.23010 0.51487 0.22576 0.51267 0.22467 0.51252 0.22495 0.49347 0.17518 0.48967 0.16789</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.5392 3.4054 -3.4460</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1384</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.0561 -107.8424 -113.3017</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.6930 13.2028 2.3599</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.9894 15.2244 9.7650 -22.6930 13.2028 2.3599</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-54.3087 49.9329 -17.2343 -49.5982 93.4723 -80.8940 -41.7716 13.2896 -31.2436 19.6229</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10282.7778 -878.4827 -580.1517 -259.5317 46.1226 67.0664 104.3872 -221.0267 146.4170 -1509.7242 -1651.9696 -221.5431 69.5370 36.7945 30.6207</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.325275"
                                 y3="0.172634"
                                 z3="1.277804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.436078"
                                 y3="-0.842682"
                                 z3="1.788491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.311072"
                                 y3="-0.473082"
                                 z3="-0.415114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.374933"
                                 y3="-1.612508"
                                 z3="0.423732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.552687"
                                 y3="-1.673114"
                                 z3="1.114888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.982093"
                                 y3="1.194944"
                                 z3="-1.021749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.131087"
                                 y3="0.891546"
                                 z3="0.219303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.820832"
                                 y3="2.599792"
                                 z3="-1.331515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.778483"
                                 y3="-0.216995"
                                 z3="-1.36836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.557763"
                                 y3="0.131978"
                                 z3="-0.338076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.144447"
                                 y3="-0.135641"
                                 z3="-0.697537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.303336"
                                 y3="-0.645503"
                                 z3="0.640025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.229569"
                                 y3="-0.898485"
                                 z3="-1.192559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.353828"
                                 y3="0.725486"
                                 z3="0.410673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.708033"
                                 y3="-0.235128"
                                 z3="0.951073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.318523"
                                 y3="1.509764"
                                 z3="-0.665529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.509692"
                                 y3="-0.807823"
                                 z3="-0.599662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.623311"
                                 y3="0.823182"
                                 z3="1.018066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.685081"
                                 y3="0.052773"
                                 z3="0.500399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.493632"
                                 y3="0.741266"
                                 z3="-1.844233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.775271"
                                 y3="-0.995073"
                                 z3="-2.155387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.479913"
                                 y3="-2.037657"
                                 z3="0.787974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.084822"
                                 y3="-1.567844"
                                 z3="-2.048975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.523866"
                                 y3="1.325667"
                                 z3="0.80119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.348217"
                                 y3="-1.395409"
                                 z3="-0.983491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.786464"
                                 y3="1.486686"
                                 z3="1.871927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.240675"
                                 y3="3.087985"
                                 z3="-2.008639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.774459"
                                 y3="2.890743"
                                 z3="-1.130318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H9ClN6O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.6102999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9ClN6O/c12-7-3-1-6(2-4-7)5-18-9-8(16-17-18)10(19)15-11(13)14-9/h1-4,17H,5,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,9,11,19,12,10,15,16,1,8,6,7,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s11;s11;s2s7s12;s6s7s8;s13;s14;s1s17s18;s9;s9;s4;s13;s14;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 10.821201 0.000000 6.879247 4.691285 0.000000 6.986341 4.352942 1.416345 0.000000 8.092936 3.075273 2.307074 1.366922 0.000000 8.680175 4.251049 2.437751 3.543187 3.602133 0.000000 10.534361 2.358584 4.105753 4.518935 3.745357 2.500087 0.000000 10.753750 4.686533 4.754025 5.718268 5.420986 2.334633 2.327960 0.000000 6.157995 6.127711 1.470166 2.547434 3.704208 3.120015 5.277633 5.393453 0.000000 8.047050 3.709035 1.387902 2.241132 2.317215 1.333178 2.740366 3.492636 2.577075 0.000000 4.634256 7.069905 2.494635 3.128203 4.395168 4.347862 6.424798 6.593108 1.523969 3.729235 0.000000 8.690745 2.430317 2.261010 2.168092 1.358291 2.500387 2.424912 4.089217 3.703356 1.455004 4.672452 0.000000 4.102851 8.225079 3.649867 4.014307 5.366035 5.618990 7.705636 7.871811 2.550129 4.970971 1.415793 5.833988 0.000000 4.102433 7.103546 3.036476 3.593400 4.637894 4.590473 6.489863 6.683911 2.556354 4.026590 1.418982 4.860185 2.444291 0.000000 10.046905 1.265085 3.669119 3.644835 2.596181 2.985968 1.408495 3.641387 5.050636 2.533837 6.081063 1.496105 7.291469 6.161248 0.000000 9.928107 3.578428 3.610976 4.427166 4.052009 1.418468 1.351066 1.372593 4.501236 2.259601 5.705473 2.716662 6.996781 5.826566 2.410346 0.000000 2.789717 9.259119 4.835895 5.055137 6.359312 6.806798 8.844298 9.030231 3.855113 6.145378 2.460852 6.926798 1.413669 2.831883 8.382348 8.164343 0.000000 2.791288 8.265737 4.383341 4.719298 5.747332 5.976588 7.795728 8.005756 3.856170 5.400039 2.459609 6.117606 2.829494 1.410694 7.407639 7.175998 2.462294 0.000000 1.819056 9.255083 5.106490 5.327549 6.501233 6.933448 8.860439 9.066078 4.338957 6.299399 2.815204 7.024604 2.426832 2.428031 8.410134 8.218266 1.407665 1.410272 0.000000 6.639166 6.325158 2.040728 3.382059 4.332788 2.647927 5.066438 4.725632 1.107185 2.616862 2.192959 3.989699 3.255582 2.923214 5.140143 4.063553 4.480778 4.241975 4.851759 0.000000 6.629697 6.537244 2.116876 2.890684 4.071097 3.699239 5.768087 5.892875 1.106719 3.164793 2.176831 4.173051 2.638171 3.469414 5.507053 5.025240 4.049844 4.635535 4.841259 1.786339 0.000000 6.268459 5.157128 2.126258 1.021853 2.090748 4.448177 5.492262 6.670425 2.837910 3.182362 2.931736 3.115519 3.575029 3.359892 4.562302 5.396757 4.435892 4.256559 4.704895 3.827677 3.136493 0.000000 4.959562 8.474429 3.924296 4.252784 5.614944 5.861895 7.953805 8.097653 2.758120 5.231651 2.182176 6.092100 1.096558 3.441451 7.544488 7.237985 2.169883 3.926030 3.418557 3.476804 2.381893 3.880019 0.000000 4.960865 6.418522 2.842867 3.518634 4.307699 3.953725 5.701363 5.893862 2.764480 3.495605 2.183283 4.308011 3.439667 1.096156 5.461804 5.062992 3.928018 2.169608 3.421114 2.898477 3.832437 3.521642 4.351141 0.000000 2.920079 10.184391 5.762056 5.897614 7.218226 7.774627 9.825175 10.007707 4.734897 7.102256 3.454407 7.857763 2.186163 3.925335 9.332976 9.146229 1.093483 3.450171 2.176903 5.373383 4.737662 5.220245 2.507578 5.021454 0.000000 2.919808 8.546527 5.085376 5.386975 6.250118 6.460242 8.110054 8.328985 4.738137 5.939706 3.454028 6.568827 3.923041 2.183376 7.744682 7.544538 3.449143 1.093588 2.178236 5.020781 5.607644 4.952699 5.019554 2.508338 4.347293 0.000000 10.526509 5.594401 4.878841 6.018600 5.939174 2.478222 3.252829 1.016568 5.242755 3.789585 6.411731 4.672575 7.643428 6.537044 4.474528 2.073833 8.788101 7.836107 8.850163 4.413521 5.728937 6.923584 7.854316 5.805320 9.742731 8.185574 0.000000 11.678668 4.751043 5.634595 6.484611 6.020760 3.268766 2.496436 1.017123 6.367878 4.311098 7.564230 4.663218 8.855880 7.607594 3.903911 2.059826 10.007820 8.911392 10.009806 5.734346 6.851996 7.455025 9.082468 6.771195 10.993691 9.180101 1.778440 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8764936 0.1324430 0.1263654</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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9316 NPrTT= 48011 LenC2= 7882 LenP2D= 25821.</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= 216 RedAO= T EigKep= 7.84D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 206 206 206 206 206 MxSgAt= 28 MxSgA2= 28.</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">-1286.78109892013</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1285.52488497667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.256213943467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.64133146883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.116446492161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.09736525212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.456033783292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.10490017728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007534925164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15505487582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050154698537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15710453740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002049661580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15878514642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001680609018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15885681761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071671187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15887800386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021186251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15887983823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001834376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15893998994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060151706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15894009000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15894006491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15894030493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15894033889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15894034192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15894034209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15894034210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.15894034209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1287.15894034</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.282721477854e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.828882471139e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.855111964234e+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=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   939524096 MDV=   664728165</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728165 LenY=   664681068</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=  23436 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">2.57273528e+00 1.33980304e+00 -1.35576309e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042927733 -0.002907516 0.016690554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053013696 -0.058799724 0.042121414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018298304 0.003158964 -0.027024982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013719433 0.007310223 0.008423210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001730484 -0.025822793 0.012232482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007638386 0.013761900 -0.006447065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002076191 0.009924479 -0.004997473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002101777 -0.004770261 0.002988099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000600307 0.012371615 -0.005244429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003217692 -0.016218508 0.021220144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007852703 -0.000682334 -0.008357721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002447842 0.033162367 -0.018405361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002078116 -0.003611429 -0.003801757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003503790 0.005571275 0.002584469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055118460 0.049766902 -0.036109818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012221093 -0.012404489 0.001944968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003986539 -0.007022739 -0.002797713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001007149 0.007100284 0.005150017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020723982 0.000247472 -0.008854746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002060108 -0.009244986 0.006700094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001628508 0.000622964 0.007018055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004746072 -0.002192791 -0.003458905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001650066 -0.001933443 -0.002356671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001520779 0.001921297 0.000422052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001923588 -0.001309268 0.000022547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001491666 0.001115654 0.001219303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009014057 0.003867008 -0.003675151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006710170 -0.002982123 0.002794384</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058799724</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016763781</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">-1287.17836294316</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17839915286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036209698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17839847181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000681050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17839934127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000869459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17839939135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17839941023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17839941059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17839941069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17839941071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17839941075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1287.17839941</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">1.282198570471e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.821342725556e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.851520622045e+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=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   939524096 MDV=   664728165</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728165 LenY=   664681068</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=  23436 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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3463.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T09:56:31.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O N N N N N N C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.008386 -0.160596 -0.146448 -0.268423 0.063971 -0.111948 -0.057432 -0.568055 -0.521503 0.165366 0.456670 -0.173937 -0.413341 -0.347051 0.042022 0.017346 -0.202303 -0.206719 -0.155593 0.263686 0.249097 0.355117 0.253337 0.259365 0.262669 0.262531 0.331345 0.342443</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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>
                        </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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">0.74384 1.22401 0.97468 1.01029 1.09017 0.92781 1.78556 1.80278 1.79906 0.22859 0.22751 0.22770 0.70529 0.92155 0.87533 0.62753 0.96778 0.89244 1.13255 0.85913 0.97768 0.86226 1.19654 1.14347 1.02340 0.36377 0.36330 0.30182 1.15924 0.83092 0.83120 0.72698 1.03413 0.96333 1.05229 0.14892 0.15159 0.23366 1.15934 0.83100 0.85085 0.72127 0.98615 1.01267 1.03293 0.15274 0.25229 0.27823 1.16011 0.82987 0.92197 0.81707 0.82020 1.02173 0.96292 -0.02204 0.21887 0.21128 1.15967 0.83043 0.87548 0.73871 0.95070 0.97455 1.02664 0.08324 0.17821 0.31437 1.15968 0.83044 0.87848 0.71713 1.09474 0.94186 0.91713 0.29868 0.11255 0.11357 1.15909 0.83132 0.82644 0.72494 1.02233 1.03926 1.08674 0.22599 0.30392 0.35749 1.17425 0.81415 0.72983 0.72635 0.82020 0.98704 0.85591 0.05961 0.24043 0.12614 1.17432 0.81406 0.77881 0.21216 0.83163 0.88737 0.87258 -0.02105 0.06293 0.15925 1.17437 0.81406 0.75191 0.39436 0.88623 0.84578 0.86260 -0.13503 -0.00556 -0.05322 1.17431 0.81392 0.76649 0.45130 0.93031 0.82536 0.84904 0.03376 0.13214 0.17923 1.17440 0.81406 0.75273 0.56011 0.90376 0.83765 0.86874 0.07204 0.21963 0.22059 1.17439 0.81403 0.75233 0.56135 0.92437 0.83020 0.85820 0.13861 0.18124 0.11427 1.17449 0.81412 0.78878 0.24244 0.85707 0.83286 0.81740 0.19565 0.13227 0.10284 1.17450 0.81431 0.78820 0.24014 0.85123 0.83401 0.82587 0.21704 0.07264 0.15646 1.17438 0.81409 0.75422 0.52418 0.93035 0.83668 0.84842 0.12085 0.14272 0.04832 1.17439 0.81408 0.75457 0.52587 0.89338 0.84004 0.88126 -0.04436 0.17045 0.19031 1.17452 0.81399 0.75244 0.64826 0.78606 0.87763 0.86608 -0.02358 0.13488 0.08600 0.50060 0.22310 0.50999 0.23624 0.48029 0.16098 0.51392 0.24046 0.51218 0.22759 0.51040 0.22533 0.51010 0.22429 0.48942 0.18289 0.48623 0.17186</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O N N N N N N C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.031930 -0.223931 -0.132249 -0.277457 0.058012 -0.131993 -0.064261 -0.577522 -0.533920 0.227938 0.464516 -0.155875 -0.423687 -0.348992 0.042078 0.025615 -0.194202 -0.199995 -0.116275 0.276298 0.253776 0.358729 0.245613 0.260229 0.264271 0.265614 0.327688 0.341913</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.15785383e+00 5.11016088e-01 -2.10791922e+00</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">8.0265 1.2989 -5.3578</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.7374</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-153.7776 -106.6891 -116.4839</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-19.0402 16.1929 3.7598</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-28.1274 18.9612 9.1663 -19.0402 16.1929 3.7598</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.5434 12.0028 -51.5229 -60.7614 40.8341 -127.5889 -15.0053 9.5120 -35.4834 20.3269</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9983.7787 -809.7405 -819.7319 -176.0583 119.3989 65.5395 53.3073 -121.8765 126.7219 -1469.7884 -1709.2536 -243.7505 67.6945 43.3605 6.3538</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">-1287.1783994</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.637E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.353E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-20.9120566,14.0971613,6.8148953,-14.1559309,12.0390085,2.7953077</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H9Cl1N6O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.1578538 0.5110161 -2.1079192</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.32527541"
                        y3="0.17263378"
                        z3="1.27780428">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000049386 -0.000003399 -0.000017155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000051863 0.000036204 -0.000058326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000051228 0.000134549 -0.000091344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000116352 -0.000105475 -0.000056572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000166674 0.000099863 0.000043801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000054220 -0.000040964 0.000071799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011802 0.000005551 0.000002933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000030869 -0.000029931 0.000019170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000041727 -0.000014945 0.000016647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005622 0.000045320 -0.000021176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003592 -0.000016865 -0.000025579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000139285 -0.000108896 0.000010448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000028989 -0.000013400 0.000000127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006434 0.000015944 0.000035341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000146919 -0.000006930 0.000076979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000068018 -0.000017397 -0.000066808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000070238 0.000005263 -0.000018391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000062610 -0.000003679 -0.000032266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000158511 0.000010337 0.000076328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010143 -0.000025180 0.000014180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004506 -0.000003429 0.000013367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003156 0.000020070 0.000016408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003948 -0.000008115 0.000004174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002230 0.000006820 0.000000848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000014883 -0.000008667 0.000005007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003102 0.000009549 0.000013287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003373 0.000019112 -0.000026814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000011319 -0.000001311 -0.000006413</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.43607809"
                        y3="-0.84268183"
                        z3="1.78849092"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.31107225"
                        y3="-0.4730821"
                        z3="-0.41511435"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.37493252"
                        y3="-1.61250841"
                        z3="0.42373212"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.55268693"
                        y3="-1.67311358"
                        z3="1.11488817"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.9820928"
                        y3="1.19494436"
                        z3="-1.02174923"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.13108672"
                        y3="0.89154612"
                        z3="0.21930254"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.82083155"
                        y3="2.59979158"
                        z3="-1.33151504"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77848305"
                        y3="-0.21699496"
                        z3="-1.36836043"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.55776336"
                        y3="0.13197777"
                        z3="-0.33807563"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.144447"
                        y3="-0.13564129"
                        z3="-0.6975368"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.30333647"
                        y3="-0.64550293"
                        z3="0.64002488"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.22956931"
                        y3="-0.89848531"
                        z3="-1.19255902"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.35382845"
                        y3="0.72548608"
                        z3="0.41067346"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.70803283"
                        y3="-0.23512792"
                        z3="0.95107301"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.31852309"
                        y3="1.50976415"
                        z3="-0.66552919"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.50969183"
                        y3="-0.8078233"
                        z3="-0.59966215"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.62331109"
                        y3="0.82318207"
                        z3="1.01806598"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.68508132"
                        y3="0.05277265"
                        z3="0.50039851"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.49363243"
                        y3="0.74126579"
                        z3="-1.84423319"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.77527147"
                        y3="-0.99507274"
                        z3="-2.15538702"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.47991307"
                        y3="-2.03765708"
                        z3="0.78797354"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.08482195"
                        y3="-1.56784374"
                        z3="-2.04897483"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.5238656"
                        y3="1.32566702"
                        z3="0.80118951"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.34821686"
                        y3="-1.39540869"
                        z3="-0.98349146"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.78646402"
                        y3="1.4866863"
                        z3="1.87192696"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.24067478"
                        y3="3.0879851"
                        z3="-2.00863862"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.77445946"
                        y3="2.89074312"
                        z3="-1.13031794"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.6102999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H9ClN6O/c12-7-3-1-6(2-4-7)5-18-9-8(16-17-18)10(19)15-11(13)14-9/h1-4,17H,5,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,9,11,19,12,10,15,16,1,8,6,7,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s11;s11;s2s7s12;s6s7s8;s13;s14;s1s17s18;s9;s9;s4;s13;s14;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232299</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H9ClN6O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.32528"
                        y3="0.17263"
                        z3="1.2778"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.43608"
                        y3="-0.84268"
                        z3="1.78849"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.31107"
                        y3="-0.47308"
                        z3="-0.41511"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.37493"
                        y3="-1.61251"
                        z3="0.42373"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.55269"
                        y3="-1.67311"
                        z3="1.11489"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.98209"
                        y3="1.19494"
                        z3="-1.02175"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.13109"
                        y3="0.89155"
                        z3="0.2193"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.82083"
                        y3="2.59979"
                        z3="-1.33152"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77848"
                        y3="-0.2170"
                        z3="-1.36836"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.55776"
                        y3="0.13198"
                        z3="-0.33808"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.14445"
                        y3="-0.13564"
                        z3="-0.69754"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.30334"
                        y3="-0.6455"
                        z3="0.64003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.22957"
                        y3="-0.89849"
                        z3="-1.19256"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.35383"
                        y3="0.72549"
                        z3="0.41067"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.70803"
                        y3="-0.23513"
                        z3="0.95107"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.31852"
                        y3="1.50976"
                        z3="-0.66553"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.50969"
                        y3="-0.80782"
                        z3="-0.59966"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.62331"
                        y3="0.82318"
                        z3="1.01807"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.68508"
                        y3="0.05277"
                        z3="0.5004"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.49363"
                        y3="0.74127"
                        z3="-1.84423"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.77527"
                        y3="-0.99507"
                        z3="-2.15539"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.47991"
                        y3="-2.03766"
                        z3="0.78797"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.08482"
                        y3="-1.56784"
                        z3="-2.04897"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.52387"
                        y3="1.32567"
                        z3="0.80119"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.34822"
                        y3="-1.39541"
                        z3="-0.98349"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.78646"
                        y3="1.48669"
                        z3="1.87193"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.24067"
                        y3="3.08799"
                        z3="-2.00864"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.77446"
                        y3="2.89074"
                        z3="-1.13032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <formula concise="C11H9ClN6O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.6102999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H9ClN6O/c12-7-3-1-6(2-4-7)5-18-9-8(16-17-18)10(19)15-11(13)14-9/h1-4,17H,5,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,9,11,19,12,10,15,16,1,8,6,7,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s11;s11;s2s7s12;s6s7s8;s13;s14;s1s17s18;s9;s9;s4;s13;s14;s17;s18;s8;s8;/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-31546.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=000232299-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">000232299</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000229 0.000065 0.067797 0.025513</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.707747e-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">1400.4451765910</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.325275"
                                 y3="0.172634"
                                 z3="1.277804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.436078"
                                 y3="-0.842682"
                                 z3="1.788491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.311072"
                                 y3="-0.473082"
                                 z3="-0.415114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.374933"
                                 y3="-1.612508"
                                 z3="0.423732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.552687"
                                 y3="-1.673114"
                                 z3="1.114888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.982093"
                                 y3="1.194944"
                                 z3="-1.021749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.131087"
                                 y3="0.891546"
                                 z3="0.219303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.820832"
                                 y3="2.599792"
                                 z3="-1.331515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.778483"
                                 y3="-0.216995"
                                 z3="-1.36836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.557763"
                                 y3="0.131978"
                                 z3="-0.338076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.144447"
                                 y3="-0.135641"
                                 z3="-0.697537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.303336"
                                 y3="-0.645503"
                                 z3="0.640025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.229569"
                                 y3="-0.898485"
                                 z3="-1.192559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.353828"
                                 y3="0.725486"
                                 z3="0.410673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.708033"
                                 y3="-0.235128"
                                 z3="0.951073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.318523"
                                 y3="1.509764"
                                 z3="-0.665529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.509692"
                                 y3="-0.807823"
                                 z3="-0.599662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.623311"
                                 y3="0.823182"
                                 z3="1.018066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.685081"
                                 y3="0.052773"
                                 z3="0.500399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.493632"
                                 y3="0.741266"
                                 z3="-1.844233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.775271"
                                 y3="-0.995073"
                                 z3="-2.155387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.479913"
                                 y3="-2.037657"
                                 z3="0.787974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.084822"
                                 y3="-1.567844"
                                 z3="-2.048975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.523866"
                                 y3="1.325667"
                                 z3="0.80119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.348217"
                                 y3="-1.395409"
                                 z3="-0.983491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.786464"
                                 y3="1.486686"
                                 z3="1.871927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.240675"
                                 y3="3.087985"
                                 z3="-2.008639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.774459"
                                 y3="2.890743"
                                 z3="-1.130318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H9ClN6O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.6102999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9ClN6O/c12-7-3-1-6(2-4-7)5-18-9-8(16-17-18)10(19)15-11(13)14-9/h1-4,17H,5,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,9,11,19,12,10,15,16,1,8,6,7,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s11;s11;s2s7s12;s6s7s8;s13;s14;s1s17s18;s9;s9;s4;s13;s14;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 10.821201 0.000000 6.879246 4.691285 0.000000 6.986341 4.352941 1.416345 0.000000 8.092936 3.075273 2.307074 1.366921 0.000000 8.680174 4.251048 2.437751 3.543186 3.602133 0.000000 10.534361 2.358584 4.105753 4.518935 3.745357 2.500087 0.000000 10.753750 4.686533 4.754026 5.718268 5.420987 2.334634 2.327960 0.000000 6.157994 6.127711 1.470166 2.547434 3.704208 3.120015 5.277633 5.393454 0.000000 8.047050 3.709036 1.387902 2.241131 2.317215 1.333177 2.740367 3.492636 2.577074 0.000000 4.634256 7.069905 2.494635 3.128203 4.395169 4.347862 6.424798 6.593108 1.523968 3.729235 0.000000 8.690744 2.430317 2.261009 2.168091 1.358291 2.500387 2.424912 4.089218 3.703355 1.455004 4.672452 0.000000 4.102851 8.225079 3.649867 4.014307 5.366035 5.618989 7.705636 7.871811 2.550129 4.970970 1.415792 5.833987 0.000000 4.102433 7.103545 3.036475 3.593400 4.637894 4.590472 6.489863 6.683911 2.556353 4.026589 1.418982 4.860184 2.444291 0.000000 10.046905 1.265085 3.669119 3.644835 2.596181 2.985967 1.408494 3.641388 5.050636 2.533838 6.081064 1.496106 7.291469 6.161247 0.000000 9.928107 3.578428 3.610976 4.427165 4.052009 1.418467 1.351067 1.372593 4.501236 2.259601 5.705473 2.716662 6.996780 5.826566 2.410346 0.000000 2.789716 9.259119 4.835894 5.055137 6.359312 6.806798 8.844299 9.030231 3.855113 6.145377 2.460852 6.926797 1.413669 2.831883 8.382348 8.164343 0.000000 2.791288 8.265737 4.383341 4.719298 5.747332 5.976588 7.795729 8.005757 3.856170 5.400038 2.459608 6.117605 2.829493 1.410694 7.407639 7.175998 2.462294 0.000000 1.819055 9.255083 5.106489 5.327549 6.501233 6.933448 8.860439 9.066078 4.338956 6.299398 2.815204 7.024604 2.426832 2.428031 8.410134 8.218266 1.407665 1.410271 0.000000 6.639165 6.325157 2.040728 3.382059 4.332788 2.647927 5.066438 4.725632 1.107185 2.616861 2.192959 3.989699 3.255582 2.923214 5.140143 4.063552 4.480778 4.241976 4.851759 0.000000 6.629697 6.537244 2.116876 2.890683 4.071096 3.699239 5.768087 5.892876 1.106719 3.164792 2.176831 4.173050 2.638171 3.469413 5.507052 5.025240 4.049845 4.635535 4.841260 1.786340 0.000000 6.268459 5.157128 2.126258 1.021854 2.090748 4.448177 5.492262 6.670425 2.837910 3.182362 2.931737 3.115519 3.575029 3.359892 4.562302 5.396757 4.435893 4.256559 4.704895 3.827677 3.136494 0.000000 4.959562 8.474429 3.924296 4.252785 5.614944 5.861895 7.953806 8.097654 2.758121 5.231650 2.182177 6.092100 1.096559 3.441451 7.544488 7.237985 2.169884 3.926031 3.418558 3.476805 2.381893 3.880020 0.000000 4.960864 6.418523 2.842867 3.518634 4.307699 3.953725 5.701364 5.893863 2.764480 3.495605 2.183283 4.308011 3.439667 1.096156 5.461805 5.062992 3.928018 2.169607 3.421113 2.898477 3.832437 3.521642 4.351141 0.000000 2.920078 10.184391 5.762056 5.897614 7.218226 7.774628 9.825176 10.007708 4.734897 7.102255 3.454407 7.857762 2.186164 3.925335 9.332977 9.146229 1.093484 3.450171 2.176904 5.373384 4.737662 5.220245 2.507578 5.021454 0.000000 2.919808 8.546526 5.085376 5.386975 6.250118 6.460242 8.110054 8.328985 4.738137 5.939706 3.454028 6.568826 3.923041 2.183377 7.744682 7.544538 3.449142 1.093588 2.178235 5.020781 5.607644 4.952699 5.019555 2.508337 4.347293 0.000000 10.526508 5.594401 4.878841 6.018600 5.939174 2.478222 3.252830 1.016568 5.242755 3.789585 6.411731 4.672575 7.643428 6.537043 4.474528 2.073834 8.788101 7.836107 8.850163 4.413521 5.728937 6.923585 7.854316 5.805321 9.742731 8.185575 0.000000 11.678667 4.751043 5.634595 6.484610 6.020760 3.268766 2.496436 1.017122 6.367878 4.311098 7.564229 4.663218 8.855879 7.607593 3.903911 2.059826 10.007819 8.911392 10.009806 5.734345 6.851995 7.455025 9.082468 6.771195 10.993690 9.180101 1.778439 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H9ClN6O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.955804"
                                 y3="-0.177696"
                                 z3="-0.99779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.682416"
                                 y3="-2.142029"
                                 z3="-0.736897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.701561"
                                 y3="-0.143365"
                                 z3="0.734936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.65247"
                                 y3="-1.557307"
                                 z3="0.801197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.788863"
                                 y3="-2.13211"
                                 z3="0.304522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.501935"
                                 y3="1.395708"
                                 z3="0.158275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.564303"
                                 y3="0.210227"
                                 z3="-0.610951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.438408"
                                 y3="2.531251"
                                 z3="-0.482916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.321791"
                                 y3="0.740326"
                                 z3="1.312197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.978607"
                                 y3="0.177308"
                                 z3="0.296082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.711091"
                                 y3="0.490911"
                                 z3="0.737637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.625034"
                                 y3="-1.098212"
                                 z3="0.027348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.816575"
                                 y3="0.297695"
                                 z3="1.600793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.919788"
                                 y3="0.478317"
                                 z3="-0.665858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.035885"
                                 y3="-1.087798"
                                 z3="-0.470371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.836511"
                                 y3="1.309223"
                                 z3="-0.314457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.115911"
                                 y3="0.097581"
                                 z3="1.08104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.208783"
                                 y3="0.273697"
                                 z3="-1.201283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.290359"
                                 y3="0.086983"
                                 z3="-0.315734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.045748"
                                 y3="1.758293"
                                 z3="1.078708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.329085"
                                 y3="0.63195"
                                 z3="2.413572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.244232"
                                 y3="-2.04704"
                                 z3="0.784645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.672547"
                                 y3="0.305779"
                                 z3="2.687822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.073781"
                                 y3="0.631569"
                                 z3="-1.345816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.969987"
                                 y3="-0.049438"
                                 z3="1.747856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.371403"
                                 y3="0.264152"
                                 z3="-2.28267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.923942"
                                 y3="3.380633"
                                 z3="-0.265462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.397478"
                                 y3="2.554145"
                                 z3="-0.820849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H9ClN6O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.6102999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9ClN6O/c12-7-3-1-6(2-4-7)5-18-9-8(16-17-18)10(19)15-11(13)14-9/h1-4,17H,5,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,9,11,19,12,10,15,16,1,8,6,7,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s11;s11;s2s7s12;s6s7s8;s13;s14;s1s17s18;s9;s9;s4;s13;s14;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8764937 0.1324430 0.1263654</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= 9316 NPrTT= 48011 LenC2= 7882 LenP2D= 25821.</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= 216 RedAO= T EigKep= 7.84D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 206 206 206 206 206 MxSgAt= 28 MxSgA2= 28.</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">-1286.77729776945</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.77430650241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.002991267037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.40586763434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.631561131928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.10948656481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.703618930475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.09514364808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014342916734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.13644293810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041299290026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17699288446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040549946358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17794312194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000950237475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17829510067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351978735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17832313293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028032262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17833767833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014545403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17835817241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020494074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17835828821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17835831186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17835852716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17835855279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17835855388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17835855424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17835855427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1287.17835855427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1287.17835855</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.282198820829e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.821343494474e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.851521138500e+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=279905332.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161518 IEndB=      161518 NGot=   939524096 MDV=   664727813</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727813 LenY=   664680716</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=  23436 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523596 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=279752382.</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= 23436 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.18D-14 1.15D-09 XBig12= 7.20D+02 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.18D-14 1.15D-09 XBig12= 2.75D+02 2.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.18D-14 1.15D-09 XBig12= 1.42D+00 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.18D-14 1.15D-09 XBig12= 1.40D-03 3.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.18D-14 1.15D-09 XBig12= 5.41D-07 6.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.18D-14 1.15D-09 XBig12= 4.05D-11 7.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.18D-14 1.15D-09 XBig12= 5.02D-15 9.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 437 with 87 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 184.60 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">274.362 23.007 154.225 -18.319 -0.440 125.202</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">504.674 60.402 374.286 -67.866 -3.912 255.918</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">PT1825.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T10:04:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-100.72680 -18.71806 -14.14025 -14.12623 -14.08907 -14.02261 -14.00797 -13.97460 -10.01275 -10.01057 -9.99845 -9.99510 -9.99154 -9.96525 -9.96367 -9.95439 -9.95304 -9.95263 -9.95192 -9.20578 -7.03163 -7.01783 -7.01734 -1.06021 -0.93206 -0.91546 -0.89487 -0.84383 -0.83945 -0.79834 -0.79528 -0.78157 -0.74197 -0.72380 -0.68052 -0.64184 -0.61988 -0.60021 -0.57972 -0.56215 -0.54563 -0.53393 -0.50392 -0.48715 -0.47852 -0.46776 -0.45537 -0.44936 -0.44661 -0.43610 -0.42210 -0.41306 -0.41006 -0.38609 -0.37958 -0.36056 -0.35164 -0.33834 -0.33675 -0.31853 -0.31338 -0.30272 -0.29165 -0.28397 -0.27243 -0.26198 -0.25042 -0.21517 -0.20194 -0.19973 -0.18301</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.11504 -0.08630 -0.08271 -0.03813 -0.03335 -0.01939 0.00354 0.03975 0.05354 0.05989 0.06776 0.07037 0.08403 0.09252 0.09968 0.11066 0.11293 0.11625 0.12712 0.12925 0.13932 0.16041 0.16465 0.17597 0.17877 0.19495 0.20768 0.22030 0.22378 0.23381 0.24166 0.25393 0.25953 0.26180 0.27175 0.27643 0.29461 0.29733 0.30403 0.30979 0.31282 0.31863 0.32714 0.33071 0.33922 0.34281 0.34682 0.35402 0.36349 0.36897 0.37290 0.37630 0.38199 0.39459 0.40151 0.41285 0.42098 0.43208 0.43640 0.44637 0.45579 0.46453 0.47469 0.48842 0.48983 0.50311 0.52479 0.52930 0.54117 0.54356 0.56215 0.57990 0.58070 0.59665 0.59848 0.61892 0.63204 0.64559 0.65634 0.66268 0.67082 0.68319 0.70299 0.71527 0.72290 0.73820 0.76272 0.77679 0.78454 0.81022 0.82129 0.82807 0.84360 0.86132 0.87159 0.88612 0.90718 0.91602 0.93304 0.94354 0.95143 0.96880 0.99342 1.01479 1.03867 1.04036 1.05787 1.08269 1.11638 1.14325 1.17484 1.18980 1.20279 1.29228 1.31230 1.32904 1.39354 1.39735 1.41623 1.44413 1.51524 1.73716 5.85169 5.88295 5.88662 8.77996 22.24752 22.32198 22.44346 22.46695 22.52742 22.53778 22.56359 22.60984 22.63758 22.65821 22.73446 31.32122 31.43945 31.45016 31.47710 31.53614 31.54995 41.58744 217.68115</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O N N N N N N C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.031919 -0.223940 -0.132337 -0.277532 0.058009 -0.132095 -0.064263 -0.577500 -0.533854 0.228209 0.464582 -0.155957 -0.423734 -0.349092 0.042113 0.025654 -0.194209 -0.200032 -0.116285 0.276256 0.253743 0.358737 0.245662 0.260252 0.264278 0.265647 0.327685 0.341920</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl O N N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.031919 -0.223940 -0.132337 0.081205 0.058009 -0.132095 -0.064263 0.092106 -0.003854 0.228209 0.464582 -0.155957 -0.178072 -0.088840 0.042113 0.025654 0.070069 0.065615 -0.116285</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.01266815e+00 1.97098648e+00 1.31007331e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.74362204e+02 2.30073480e+01 1.54225421e+02 -1.83187638e+01 -4.39953824e-01 1.25201618e+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">-7.5905 -3.9858 -0.0014 0.0014 0.0022 6.2421 16.5930 23.7368 29.4382</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">16.5060 23.6208 29.4047 83.9384 101.0414 135.6744 157.9818 182.5535 230.1470 251.0072 288.4233 310.7199 323.8835 334.1752 364.5656 373.6578 391.2415 408.9923 459.9583 482.6451 489.7046 537.2542 566.8954 576.2076 610.9203 624.1143 640.2345 661.9317 667.5671 689.5365 717.1841 732.2679 788.2150 796.1690 810.7728 833.7777 838.3109 941.8649 950.3974 967.6915 975.0905 989.8818 1001.7851 1015.1483 1073.8678 1109.7037 1113.1255 1139.1351 1186.8303 1189.4397 1211.7255 1236.9563 1264.0067 1300.9613 1340.4581 1348.3778 1362.6309 1383.7331 1399.2000 1405.2929 1444.7668 1466.7635 1480.9143 1495.3242 1565.1144 1587.4153 1598.5559 1603.4565 1623.0188 2989.5754 3044.6373 3132.1353 3139.0308 3173.4392 3176.1152 3550.7250 3570.5547 3713.2492</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">7.3077 4.6405 8.1412 7.9560 8.1227 7.7378 6.6567 7.9457 6.6052 5.3296 5.9637 9.0423 7.6496 3.3804 2.7496 1.4872 8.2431 2.9322 8.8392 3.3645 1.1915 7.0327 3.0345 1.1921 6.9494 6.8677 5.7414 5.1369 8.0256 5.2890 11.1262 4.1156 11.9365 4.1134 6.2414 1.6365 1.2611 1.5330 8.4766 1.6093 1.4107 3.2547 4.1559 4.1436 2.8568 2.7289 1.5943 3.1677 1.2795 2.6808 3.0690 3.8747 1.6095 1.3060 2.6733 1.7293 4.1647 4.7483 3.9846 2.7350 3.3164 1.2172 2.1205 3.3071 4.7869 6.9344 2.5880 6.1025 4.0948 1.0591 1.1034 1.0904 1.0904 1.0951 1.0962 1.0441 1.0827 1.1061</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0012 0.0015 0.0041 0.0330 0.0489 0.0839 0.0979 0.1560 0.2061 0.1978 0.2923 0.5144 0.4728 0.2224 0.2153 0.1223 0.7434 0.2890 1.1018 0.4618 0.1684 1.1960 0.5746 0.2332 1.5282 1.5761 1.3866 1.3261 2.1073 1.4816 3.3718 1.3003 4.3694 1.5362 2.4173 0.6703 0.5222 0.8012 4.5111 0.8879 0.7903 1.8790 2.4573 2.5159 1.9410 1.9799 1.1639 2.4218 1.0619 2.2346 2.6550 3.4930 1.5151 1.3024 2.8302 1.8524 4.5561 5.3566 4.5962 3.1823 4.0787 1.5428 2.7400 4.3568 6.9087 10.2953 3.8964 9.2442 6.3552 5.5773 6.0265 6.3028 6.3301 6.4975 6.5154 7.7558 8.1326 8.9854</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">1.9717 0.8886 3.7327 1.9723 3.0059 5.8161 0.1847 2.1493 0.0843 5.2981 3.6227 31.8407 8.2192 4.9581 1.1272 240.1875 16.1272 0.1825 0.2417 24.8312 241.8473 1.2628 68.6667 18.2264 13.1449 2.2056 6.1500 5.2926 6.2740 9.5691 15.3419 10.4323 10.1753 17.4816 9.0973 53.3137 3.3197 9.2648 7.2793 6.5485 0.9421 31.4184 51.5376 41.0325 51.4564 43.4819 28.3002 39.5236 18.0260 31.7195 1.6565 194.8085 18.4306 3.3513 29.2435 30.3652 306.5381 13.7759 50.9254 63.9234 89.6999 32.6077 53.1418 274.4986 251.1772 32.6065 865.5365 14.7388 25.3247 24.1204 5.8543 7.7486 5.4609 2.8317 0.1746 164.7871 145.8023 49.4648</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">17 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.10 -0.09 0.14 0.03 -0.04 0.09 -0.02 0.07 -0.18 -0.06 0.07 -0.21 -0.05 0.04 -0.14 0.09 0.02 0.01 0.11 -0.04 0.15 0.19 -0.03 0.21 0.00 0.09 -0.18 0.03 0.04 -0.07 -0.02 0.05 -0.10 0.01 0.02 -0.05 0.02 0.09 -0.04 -0.09 -0.04 -0.09 0.05 -0.02 0.06 0.13 -0.02 0.12 0.00 0.05 0.03 -0.12 -0.08 -0.02 -0.07 -0.03 0.04 -0.02 0.08 -0.23 0.05 0.13 -0.17 -0.08 0.10 -0.29 0.07 0.15 -0.05 -0.13 -0.07 -0.14 0.03 0.08 0.09 -0.17 -0.14 -0.01 0.20 -0.02 0.19 0.22 -0.06 0.29 -0.04 0.11 0.01 0.08 0.06 -0.01 0.01 -0.07 -0.01 0.05 -0.07 -0.02 0.07 -0.04 -0.02 -0.04 -0.01 0.01 0.00 0.06 0.01 -0.07 0.05 0.03 0.00 -0.10 0.01 0.00 -0.03 -0.01 0.00 -0.09 0.00 0.04 -0.01 -0.01 -0.04 0.16 0.01 0.03 -0.28 0.00 0.04 0.04 -0.01 -0.03 0.03 0.02 -0.05 0.22 0.01 0.02 -0.23 0.00 -0.02 0.02 0.00 -0.01 -0.09 0.03 0.00 -0.13 0.00 0.07 -0.10 -0.03 -0.07 0.30 0.01 0.06 -0.47 -0.01 -0.08 0.41 0.01 0.04 -0.38 0.00 -0.10 0.03 0.03 -0.07 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               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.6102999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H9ClN6O/c12-7-3-1-6(2-4-7)5-18-9-8(16-17-18)10(19)15-11(13)14-9/h1-4,17H,5,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,9,11,19,12,10,15,16,1,8,6,7,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,19.1/rA:28ClO1NNN2N2N2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;;;;s3;s3s6;s9;s5s10;s11;s11;s2s7s12;s6s7s8;s13;s14;s1s17s18;s9;s9;s4;s13;s14;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
