<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000247445</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.50116"
                        y3="2.6009"
                        z3="-1.49429"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.22422"
                        y3="-0.32326"
                        z3="-0.92768"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.01842"
                        y3="-0.08205"
                        z3="1.33447"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.88348"
                        y3="-2.71601"
                        z3="0.46568"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.06837"
                        y3="-3.20028"
                        z3="1.25674"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.68768"
                        y3="0.13715"
                        z3="-0.63073"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.2901"
                        y3="-2.47238"
                        z3="0.67077"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.08908"
                        y3="3.1014"
                        z3="-1.12542"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.05905"
                        y3="-0.11555"
                        z3="-0.09761"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.81404"
                        y3="-1.18959"
                        z3="0.14603"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2061"
                        y3="-1.03783"
                        z3="-0.12724"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.44393"
                        y3="1.08665"
                        z3="-0.61547"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.53777"
                        y3="-0.19023"
                        z3="0.23679"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.84196"
                        y3="1.16177"
                        z3="-0.86661"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.20492"
                        y3="-2.10651"
                        z3="0.0993"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.69744"
                        y3="-0.35855"
                        z3="-0.85472"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.22562"
                        y3="1.03446"
                        z3="-0.60851"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.40009"
                        y3="2.20265"
                        z3="-0.89511"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.95169"
                        y3="-3.03894"
                        z3="-0.43529"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.2233"
                        y3="-1.81242"
                        z3="-0.21332"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.25836"
                        y3="-2.38743"
                        z3="1.17101"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.92654"
                        y3="-0.75062"
                        z3="-1.86366"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.98634"
                        y3="-1.08216"
                        z3="-0.07212"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.31307"
                        y3="1.08221"
                        z3="-0.74903"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.01451"
                        y3="1.37563"
                        z3="0.41671"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.77428"
                        y3="1.77148"
                        z3="-1.28937"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <formula concise="C10H8ClN3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.5776999999999</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/C10H8ClN3O4/c1-3-18-10(15)7-6(4-12)9(11)13-5(2)8(7)14(16)17/h3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,18,11,12,9,10,14,13,1,8,6,7,3,4,5,2/E:(16,17)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2,15.1,16.1,17.1/rA:26ClOO1O1O1N2NN1C3C3C3C3C3C3CCCC2HHHHHHHH/rB:;;;;;s4s5;;;s7s9;s6s10;s9;s2s3s9;s1s6s12;s11;s2;s16;s8s12;s15;s15;s15;s16;s16;s17;s17;s17;/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-21928.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=000247445.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">000247445</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="26">3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 4 5 6 6 7 8 9 9 9 10 11 12 12 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">14 13 16 13 7 7 11 14 10 18 10 12 13 11 15 14 18 19 20 21 17 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7028 1.3583 1.4754 1.2032 1.216 1.2161 1.366 1.3493 1.4817 1.1556 1.4054 1.4023 1.5179 1.4267 1.4802 1.4224 1.4269 1.1042 1.1051 1.1092 1.51 1.1064 1.1043 1.0975 1.1009 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">13 11 4 4 5 10 10 12 7 7 9 6 6 10 9 9 14 2 2 3 1 1 6 11 11 11 19 19 20 2 2 2 17 17 22 16 16 16 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">16 14 5 10 10 12 13 13 9 11 11 10 15 15 14 18 18 3 9 9 6 12 12 19 20 21 20 21 21 17 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">117.6823 119.7763 125.3791 117.0643 117.5515 119.7594 121.9654 118.2264 120.2214 120.3276 119.4486 120.4028 116.0736 123.5231 117.5816 122.0546 120.3626 126.0906 107.9559 125.8552 117.6165 119.3542 123.0292 112.3835 112.7298 111.2991 107.4024 105.3639 107.237 109.5885 99.796 108.1757 113.7759 113.417 111.0923 111.4593 111.7555 111.9374 107.202 107.3429 106.8594</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6203</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8257</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">16 16 13 13 13 14 14 11 11 4 4 5 5 12 12 13 13 10 10 13 13 10 10 12 12 7 7 9 9 6 6 6 10 10 10 9 9 18 18 2 2 2 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 2 2 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">13 13 16 16 16 11 11 14 14 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 15 15 14 14 14 14 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">3 9 17 22 23 10 15 1 12 9 11 9 11 7 11 7 11 14 18 14 18 2 3 2 3 6 15 6 15 19 20 21 19 20 21 1 6 1 6 24 25 26 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-0.8928 -177.4464 75.4839 -164.8002 -48.6286 0.2268 179.9702 179.9949 -0.0237 23.6763 -155.7683 -157.0978 23.4576 -178.9302 0.5193 3.6558 -176.8947 -0.3182 179.2952 177.192 -3.1947 -106.1535 77.2826 76.3944 -100.1695 178.9727 -0.7508 -0.4762 179.8003 -123.7436 -2.1956 118.3452 55.9909 177.5389 -61.9203 -179.9503 0.0686 0.4295 -179.5515 168.5273 -71.5381 48.2879 57.7882 177.7227 -62.4512 -70.4799 49.4546 169.2807</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>
                  </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">127</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 42596 LenC2= 7322 LenP2D= 24118.</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= 204 RedAO= T EigKep= 8.40D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 17 out of a maximum of 127</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="72">0.00165 0.00280 0.00668 0.00812 0.00974 0.01482 0.01617 0.01744 0.01874 0.01917 0.02152 0.02208 0.02970 0.03842 0.05085 0.05487 0.05651 0.05733 0.05875 0.07318 0.07475 0.07519 0.08577 0.09274 0.11652 0.13735 0.15213 0.15932 0.15977 0.16001 0.16059 0.16085 0.18768 0.21061 0.23860 0.24217 0.24906 0.24991 0.25001 0.25082 0.25243 0.25254 0.25504 0.26364 0.27466 0.29398 0.31175 0.31609 0.32611 0.33035 0.33131 0.33172 0.33211 0.33573 0.33685 0.33963 0.34006 0.35055 0.35987 0.37805 0.41320 0.41489 0.44101 0.45558 0.50440 0.53089 0.53326 0.57388 0.78183 0.96086 1.01628 1.28048</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.01395740D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00065503 0.00000041</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="117">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="117">3.41767 2.59131 2.84958 2.36313 2.43780 2.43186 2.58848 2.51999 2.80380 2.25769 2.67303 2.68853 2.86545 2.69283 2.84494 2.69881 2.71135 2.08620 2.07784 2.08691 2.88999 2.07970 2.08590 2.08935 2.08345 2.08418 2.04096 2.10042 2.17931 2.04488 2.05881 2.06285 2.11848 2.09680 2.06549 2.09271 2.12352 2.07165 2.03337 2.17801 2.03418 2.12756 2.12135 2.20963 1.92833 2.14435 2.03725 2.07243 2.17350 1.95940 1.89583 1.92874 1.91761 1.85477 1.90692 1.92830 1.79198 1.88388 1.96532 1.95843 1.92736 1.90419 1.94146 1.93786 1.88696 1.89164 1.90038 3.14099 3.14724 0.00728 -3.09006 1.45680 -2.72672 -0.69046 0.00361 3.12726 3.12399 -0.01683 0.69310 -2.39145 -2.46786 0.73077 -3.10483 -0.02133 0.14457 -3.05512 0.00871 -3.11853 3.04389 -0.08336 -2.15325 1.03063 1.09822 -2.00108 3.09810 -0.02394 0.01550 -3.10654 -2.32241 -0.19825 1.89345 0.80002 2.92419 -1.26731 -3.13047 0.01034 -0.00317 3.13764 3.01238 -1.19066 0.92867 1.02000 3.10014 -1.06372 -1.16755 0.91259 3.03192</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="117">0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="117">0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00005 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00003 0.00004 0.00004 -0.00014 0.00014 0.00006 -0.00048 -0.00049 -0.00050 -0.00004 0.00000 -0.00008 0.00006 0.00014 0.00009 0.00011 0.00006 -0.00006 -0.00001 0.00003 0.00008 0.00003 0.00006 -0.00006 -0.00003 -0.00004 -0.00011 0.00006 -0.00002 0.00007 0.00002 0.00002 -0.00003 -0.00035 -0.00032 -0.00035 -0.00030 -0.00027 -0.00030 0.00010 -0.00005 0.00007 -0.00008 -0.00035 -0.00032 -0.00028 -0.00035 -0.00033 -0.00028 -0.00034 -0.00031 -0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="117">0.00007 -0.00004 0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00013 -0.00001 0.00005 -0.00002 0.00010 -0.00001 -0.00007 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00010 0.00002 0.00011 -0.00006 -0.00005 0.00010 -0.00013 0.00005 -0.00002 0.00010 -0.00009 0.00002 -0.00002 -0.00001 -0.00006 0.00004 0.00002 0.00004 0.00003 -0.00008 0.00001 -0.00002 0.00001 0.00018 0.00010 -0.00006 0.00002 -0.00008 -0.00017 0.00008 -0.00008 -0.00002 -0.00004 0.00005 0.00000 0.00009 0.00005 -0.00003 0.00000 -0.00007 -0.00003 -0.00012 -0.00017 0.00004 0.00040 0.00007 0.00002 -0.00002 0.00016 -0.00030 -0.00012 0.00008 -0.00092 -0.00078 -0.00094 -0.00081 0.00037 0.00024 0.00010 -0.00002 -0.00001 -0.00014 0.00024 0.00011 0.00053 0.00087 0.00026 0.00060 -0.00046 0.00004 -0.00032 0.00018 -0.00103 -0.00081 -0.00099 -0.00152 -0.00131 -0.00149 0.00005 -0.00016 0.00018 -0.00003 -0.00066 -0.00057 -0.00060 -0.00059 -0.00051 -0.00054 -0.00060 -0.00051 -0.00055</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="117">0.00008 -0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00003 -0.00002 -0.00014 -0.00003 0.00003 0.00001 0.00006 0.00001 -0.00006 -0.00001 -0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00008 0.00001 0.00008 -0.00004 -0.00005 0.00009 -0.00008 0.00001 -0.00003 0.00012 -0.00009 0.00003 -0.00005 0.00001 -0.00005 0.00002 0.00003 0.00002 0.00003 -0.00006 0.00001 -0.00002 0.00002 0.00019 0.00010 -0.00008 0.00004 -0.00007 -0.00018 0.00013 -0.00009 -0.00004 -0.00006 0.00004 0.00001 0.00007 0.00006 -0.00005 0.00002 -0.00010 0.00001 -0.00008 -0.00030 0.00018 0.00046 -0.00041 -0.00046 -0.00051 0.00011 -0.00030 -0.00021 0.00014 -0.00078 -0.00069 -0.00083 -0.00074 0.00031 0.00023 0.00014 0.00006 0.00001 -0.00008 0.00018 0.00008 0.00050 0.00076 0.00031 0.00058 -0.00039 0.00006 -0.00030 0.00015 -0.00137 -0.00114 -0.00135 -0.00181 -0.00158 -0.00179 0.00015 -0.00021 0.00025 -0.00011 -0.00100 -0.00090 -0.00088 -0.00094 -0.00083 -0.00082 -0.00093 -0.00083 -0.00082</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="117">3.41775 2.59130 2.84960 2.36309 2.43776 2.43189 2.58851 2.51997 2.80366 2.25766 2.67306 2.68854 2.86551 2.69284 2.84489 2.69880 2.71134 2.08618 2.07785 2.08696 2.88999 2.07969 2.08591 2.08935 2.08344 2.08420 2.04105 2.10043 2.17939 2.04485 2.05877 2.06294 2.11840 2.09681 2.06546 2.09283 2.12343 2.07168 2.03332 2.17802 2.03413 2.12758 2.12138 2.20965 1.92836 2.14429 2.03726 2.07241 2.17352 1.95958 1.89592 1.92866 1.91765 1.85470 1.90674 1.92843 1.79189 1.88384 1.96526 1.95847 1.92736 1.90426 1.94152 1.93781 1.88698 1.89154 1.90039 3.14091 3.14694 0.00746 -3.08960 1.45639 -2.72719 -0.69097 0.00372 3.12696 3.12378 -0.01669 0.69232 -2.39214 -2.46869 0.73003 -3.10452 -0.02110 0.14471 -3.05506 0.00873 -3.11862 3.04407 -0.08328 -2.15275 1.03140 1.09854 -2.00050 3.09772 -0.02388 0.01520 -3.10640 -2.32378 -0.19938 1.89210 0.79821 2.92261 -1.26909 -3.13032 0.01013 -0.00292 3.13753 3.01138 -1.19156 0.92778 1.01907 3.09931 -1.06454 -1.16848 0.91176 3.03110</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">0.000040 0.000012 0.002512 0.000655</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">-9.954980e-08</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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 4 5 6 6 7 8 9 9 9 10 11 12 12 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">14 13 16 13 7 7 11 14 10 18 10 12 13 11 15 14 18 19 20 21 17 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8086 1.3713 1.5079 1.2505 1.29 1.2869 1.3698 1.3335 1.4837 1.1947 1.4145 1.4227 1.5163 1.425 1.5055 1.4281 1.4348 1.104 1.0995 1.1043 1.5293 1.1005 1.1038 1.1056 1.1025 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">13 11 4 4 5 10 10 12 7 7 9 6 6 10 9 9 14 2 2 3 1 1 6 11 11 11 19 19 20 2 2 2 17 17 22 16 16 16 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">16 14 5 10 10 12 13 13 9 11 11 10 15 15 14 18 18 3 9 9 6 12 12 19 20 21 20 21 21 17 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">116.9387 120.3453 124.8654 117.1632 117.9611 118.1925 121.38 120.1377 118.3441 119.9036 121.6688 118.6969 116.5036 124.7907 116.5502 121.9003 121.5443 126.6026 110.4852 122.8619 116.7258 118.7418 124.5324 112.2653 108.623 110.5086 109.8711 106.2706 109.2586 110.4833 102.6729 107.9385 112.6045 112.2097 110.4294 109.102 111.2375 111.0312 108.1147 108.3832 108.8838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9652</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">16 16 13 13 13 14 14 11 11 4 4 5 5 12 12 13 13 10 10 13 13 10 10 12 12 7 7 9 9 6 6 6 10 10 10 9 9 18 18 2 2 2 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 2 2 2 2 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">13 13 16 16 16 11 11 14 14 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 15 15 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">3 9 17 22 23 10 15 1 12 9 11 9 11 7 11 7 11 14 18 14 18 2 3 2 3 6 15 6 15 19 20 21 19 20 21 1 6 1 6 24 25 26 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">0.4172 -177.0476 83.4685 -156.2298 -39.5602 0.2068 179.179 178.9913 -0.9643 39.7118 -137.0199 -141.398 41.8703 -177.8934 -1.2223 8.2833 -175.0456 0.4991 -178.6788 174.4019 -4.776 -123.3719 59.051 62.9234 -114.6537 177.5083 -1.3717 0.8881 -177.9919 -133.0642 -11.3587 108.4866 45.838 167.5435 -72.6112 -179.3626 0.5922 -0.1815 179.7732 172.5969 -68.22 53.2087 58.4418 177.6249 -60.9464 -66.8957 52.2874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.501163"
                                 y3="2.600904"
                                 z3="-1.494291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.224217"
                                 y3="-0.323264"
                                 z3="-0.927684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.018417"
                                 y3="-0.08205"
                                 z3="1.33447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.883475"
                                 y3="-2.716007"
                                 z3="0.465677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.068374"
                                 y3="-3.200282"
                                 z3="1.256738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.687682"
                                 y3="0.137153"
                                 z3="-0.630733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.290103"
                                 y3="-2.472381"
                                 z3="0.67077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.089082"
                                 y3="3.101397"
                                 z3="-1.125418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.05905"
                                 y3="-0.115553"
                                 z3="-0.097614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.814044"
                                 y3="-1.189589"
                                 z3="0.146032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.206096"
                                 y3="-1.037826"
                                 z3="-0.12724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.443926"
                                 y3="1.086652"
                                 z3="-0.615474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.537769"
                                 y3="-0.190232"
                                 z3="0.236789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.841955"
                                 y3="1.161769"
                                 z3="-0.866614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.204919"
                                 y3="-2.106507"
                                 z3="0.099304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.697438"
                                 y3="-0.358554"
                                 z3="-0.854724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.225624"
                                 y3="1.03446"
                                 z3="-0.608514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.400091"
                                 y3="2.202649"
                                 z3="-0.895112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.951688"
                                 y3="-3.038939"
                                 z3="-0.435287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.223298"
                                 y3="-1.812415"
                                 z3="-0.213324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.258359"
                                 y3="-2.38743"
                                 z3="1.171009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.926543"
                                 y3="-0.750619"
                                 z3="-1.863656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.986341"
                                 y3="-1.082156"
                                 z3="-0.072121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.313069"
                                 y3="1.08221"
                                 z3="-0.749031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.014511"
                                 y3="1.375628"
                                 z3="0.416713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.774281"
                                 y3="1.771483"
                                 z3="-1.289366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H8ClN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.5776999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8ClN3O4/c1-3-18-10(15)7-6(4-12)9(11)13-5(2)8(7)14(16)17/h3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,18,11,12,9,10,14,13,1,8,6,7,3,4,5,2/E:(16,17)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2,15.1,16.1,17.1/rA:26ClOO1O1O1N2NN1C3C3C3C3C3C3CCCC2HHHHHHHH/rB:;;;;;s4s5;;;s7s9;s6s10;s9;s2s3s9;s1s6s12;s11;s2;s16;s8s12;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.585787 0.000000 5.968813 2.284268 0.000000 6.600514 3.076404 2.996769 0.000000 6.578359 4.887749 4.388359 2.161022 0.000000 2.617363 4.942359 5.104649 4.700617 4.162112 0.000000 5.942600 3.673631 3.388723 1.216019 1.216102 3.775177 0.000000 3.643682 3.613299 4.129049 6.034571 7.073927 4.826531 6.016265 0.000000 3.985541 2.328113 2.427160 2.785558 3.552592 2.809379 2.503390 3.530738 0.000000 4.461487 3.336827 3.265251 2.305145 2.311112 2.423660 1.481695 4.863233 1.405422 0.000000 3.898237 4.558397 4.571281 3.565570 2.808206 1.366018 2.523053 5.384025 2.445885 1.426716 0.000000 2.701389 3.033863 3.351310 4.170263 4.719419 2.436436 3.787453 2.582509 1.402305 2.428611 2.803038 0.000000 5.205771 1.358273 1.203175 2.619166 4.110070 4.325993 2.955953 3.590508 1.517897 2.556947 3.855834 2.506771 0.000000 1.702834 4.329296 4.614578 4.923425 4.912692 1.349345 4.240146 3.524218 2.415933 2.758793 2.348934 1.422392 3.803674 0.000000 5.019416 5.806047 5.736488 4.149781 2.664737 2.415471 2.992756 6.860077 3.828338 2.561095 1.480219 4.281385 5.117040 3.670463 0.000000 6.898557 1.475449 2.772749 3.901209 5.936889 6.408249 4.764019 4.341435 3.724263 4.695274 5.986849 4.392807 2.425676 5.744249 7.183874 0.000000 6.963333 2.439450 3.145400 5.137105 7.031260 6.971331 5.858864 3.791743 4.352458 5.560035 6.774438 4.669847 3.072291 6.074400 8.098126 1.509996 0.000000 2.989130 3.115884 3.579087 5.126264 5.998209 3.724314 4.978379 1.155637 2.475151 3.750384 4.228772 1.426889 2.881213 2.472046 5.705592 4.175391 4.010175 0.000000 5.756066 5.865777 6.047907 3.952783 2.536898 3.193033 2.937411 7.382942 4.210077 2.885749 2.157604 4.831339 5.359295 4.366177 1.104239 7.181314 8.254477 6.238598 0.000000 4.907546 6.655699 6.659492 5.230359 3.747106 2.516577 4.084997 7.293754 4.607736 3.484259 2.162522 4.780164 6.001997 3.865663 1.105134 8.078562 8.924413 6.161274 1.780624 0.000000 5.706194 6.222856 5.760717 4.214291 2.337544 3.153643 3.011312 7.368924 4.216163 2.908621 2.148055 4.814748 5.357545 4.330695 1.109200 7.523499 8.419384 6.222695 1.760312 1.782730 0.000000 7.258412 1.989118 3.783641 4.306832 6.378629 6.786473 5.212282 4.840889 4.298804 5.167660 6.380195 4.902502 3.229883 6.158481 7.519933 1.106412 2.202575 4.700610 7.388282 8.382775 7.969389 0.000000 7.594419 2.100711 2.617525 3.547742 5.639368 6.807448 4.557695 5.196697 4.044575 4.806540 6.192841 4.962482 2.624206 6.295669 7.265872 1.104324 2.196597 4.932388 7.217835 8.243263 7.465574 1.822935 0.000000 7.995253 3.398276 4.068318 5.960140 7.942648 8.057242 6.785756 4.696898 5.428047 6.595735 7.837029 5.758546 4.104125 7.156432 9.134753 2.167311 1.097525 5.041238 9.240590 9.980387 9.444275 2.554233 2.627336 0.000000 6.899800 2.810479 2.636569 5.152403 6.890596 6.895677 5.779396 3.730225 4.258383 5.474354 6.694520 4.585475 2.935735 5.999238 8.021607 2.173586 1.100934 3.933050 8.291094 8.855623 8.223394 3.119094 2.506083 1.769550 0.000000 6.333335 2.630870 3.661032 5.619119 7.392726 6.697895 6.194492 3.000974 4.334065 5.646330 6.708775 4.326245 3.343570 5.665031 8.104100 2.175288 1.100215 3.424398 8.313138 8.829692 8.532762 2.591137 3.109648 1.770573 1.767800 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4400356 0.3740011 0.2132770</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-14.25599 -14.05758 -14.04510 -10.06547 -10.04782 -10.01732 -10.01142 -10.00682 -10.00309 -9.97756 -9.97083 -9.91972 -9.89696 -9.23404 -7.05955 -7.04646 -7.04449 -1.20837 -1.05924 -1.03827 -0.97981 -0.95029 -0.88670 -0.85842 -0.83035 -0.78570 -0.72681 -0.71909 -0.68149 -0.64224 -0.61861 -0.60029 -0.54837 -0.54769 -0.52858 -0.52054 -0.50781 -0.49760 -0.47304 -0.45961 -0.45201 -0.43875 -0.43027 -0.41482 -0.40690 -0.40238 -0.38102 -0.37047 -0.36427 -0.35934 -0.34621 -0.34525 -0.33454 -0.33085 -0.31378 -0.31211 -0.30731 -0.30534 -0.29347 -0.28204 -0.27802 -0.27132 -0.26445 -0.25871</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.15331 -0.12866 -0.09767 -0.06560 -0.03843 -0.01122 -0.00796 0.03408 0.05321 0.07481 0.08094 0.08654 0.09124 0.11448 0.11676 0.12984 0.13971 0.14928 0.16102 0.16349 0.16746 0.17298 0.18378 0.19023 0.19519 0.20584 0.21117 0.22052 0.23170 0.23740 0.23994 0.24403 0.25796 0.26241 0.27025 0.28532 0.28768 0.29300 0.30059 0.30382 0.31365 0.32253 0.32588 0.34691 0.35771 0.36031 0.37206 0.38273 0.38856 0.39236 0.39801 0.41197 0.43502 0.44277 0.46877 0.47802 0.48949 0.49461 0.50391 0.51394 0.52694 0.53238 0.54351 0.56811 0.59189 0.59991 0.60261 0.62416 0.63086 0.64391 0.66322 0.67608 0.69025 0.71127 0.72337 0.73691 0.74630 0.77408 0.78397 0.78789 0.81003 0.82947 0.84031 0.86653 0.87347 0.89020 0.89900 0.91178 0.92506 0.95502 0.98502 1.00315 1.03487 1.05506 1.06936 1.07820 1.08321 1.09627 1.10593 1.12464 1.15228 1.15836 1.16403 1.22989 1.28862 1.30671 1.33444 1.38653 1.41014 1.60560 1.68298 1.74885 1.77934 5.83663 5.86265 5.88792 8.86682 22.24510 22.47360 22.49962 22.50828 22.55090 22.58615 22.61593 22.62887 22.64925 22.73145 31.30483 31.48188 31.48970 41.45204 41.51266 41.52158 41.56239 217.79005</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
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                            delimiter="|"
                            dictRef="x:label"
                            size="204">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">0.74385 1.22399 0.97509 1.00859 1.10387 0.89987 1.80111 1.78855 1.79860 0.22646 0.22762 0.22723 0.91385 0.75185 0.87494 0.85020 0.60046 0.85200 1.13236 0.85928 0.95073 0.88397 1.03450 1.24548 1.15773 0.20484 0.46086 0.30467 1.13247 0.85916 0.97722 0.84270 1.26322 1.02330 1.11792 0.36625 0.35260 0.22370 1.13261 0.85889 0.98343 0.91956 0.93984 1.28908 1.11928 0.15448 0.39634 0.35568 1.13260 0.85891 0.98340 0.91510 1.17806 1.15545 1.01694 0.29267 0.31521 0.30443 1.15974 0.83027 0.88857 0.74562 1.15418 0.90993 0.87006 0.25382 -0.12174 0.23217 1.15947 0.83054 0.89785 0.56695 0.98014 1.01710 0.99366 0.05557 0.21063 0.24189 1.16039 0.82959 0.94989 0.76490 0.91368 0.98673 0.82888 0.17215 0.16411 0.19907 1.17434 0.81366 0.76429 0.41205 0.92552 0.90722 0.76990 -0.07745 -0.08223 0.14483 1.17427 0.81376 0.75297 0.45395 0.92610 0.82121 0.85882 -0.07853 0.02564 0.19115 1.17447 0.81386 0.77850 0.33665 0.91841 0.87877 0.74422 0.06135 0.00540 0.17366 1.17421 0.81388 0.74957 0.40686 0.89867 0.89893 0.86211 -0.21571 -0.07762 0.15420 1.17445 0.81375 0.79609 0.25731 0.89579 0.76169 0.84655 0.08716 0.17547 0.07013 1.17434 0.81386 0.75599 0.68623 0.91459 0.85362 0.81097 0.24449 0.06428 0.20146 1.17414 0.81428 0.72455 0.72323 0.90602 0.90728 0.94275 0.20475 0.15816 0.21497 1.17444 0.81417 0.75525 0.59823 0.64623 0.94584 0.99025 0.04292 0.09745 0.18899 1.17417 0.81439 0.72638 0.67927 0.92651 0.86851 0.94676 0.20643 0.10831 0.23237 1.17447 0.81352 0.77686 0.29628 0.86420 0.90324 0.82000 0.19951 0.17601 0.19865 0.50277 0.25105 0.50462 0.23315 0.49805 0.23029 0.51364 0.26114 0.51102 0.25046 0.50932 0.26214 0.50847 0.23527 0.50753 0.24239</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5410 -1.1516 -1.4417</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9229</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.7097 -122.9324 -113.5624</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6187 5.0274 6.8801</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.0251 -11.1976 -1.8276 -1.6187 5.0274 6.8801</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-84.7169 -11.6861 96.7716 23.3027 -22.6431 22.1867 -1.1073 -2.3213 27.6576 -4.4894</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3079.8632 -2535.2191 -615.6038 4.4287 146.4862 122.7010 488.2273 60.9404 390.5542 -915.5998 -667.4784 -507.6558 137.8860 -27.9148 38.0267</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="2.585722"
                                 y3="2.658484"
                                 z3="-1.499524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.280662"
                                 y3="-0.188777"
                                 z3="-1.037088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.971008"
                                 y3="-0.497322"
                                 z3="1.264645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.731795"
                                 y3="-2.962857"
                                 z3="0.042704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.972934"
                                 y3="-3.105891"
                                 z3="1.556539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.724803"
                                 y3="0.140355"
                                 z3="-0.573214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.33212"
                                 y3="-2.508781"
                                 z3="0.61373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.123248"
                                 y3="3.048702"
                                 z3="-1.324897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.056985"
                                 y3="-0.191203"
                                 z3="-0.206294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.863655"
                                 y3="-1.21323"
                                 z3="0.123412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.265687"
                                 y3="-1.048352"
                                 z3="-0.070776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.453718"
                                 y3="1.033613"
                                 z3="-0.719232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.534623"
                                 y3="-0.329091"
                                 z3="0.104881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.871301"
                                 y3="1.121404"
                                 z3="-0.868767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.302188"
                                 y3="-2.102297"
                                 z3="0.214406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.780088"
                                 y3="-0.232282"
                                 z3="-0.883185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.316812"
                                 y3="1.141936"
                                 z3="-0.480377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.405799"
                                 y3="2.132847"
                                 z3="-1.053185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.012323"
                                 y3="-3.091679"
                                 z3="-0.180372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.256088"
                                 y3="-1.786569"
                                 z3="-0.232125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.434415"
                                 y3="-2.230282"
                                 z3="1.303314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.116711"
                                 y3="-0.541016"
                                 z3="-1.884453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.02297"
                                 y3="-1.009812"
                                 z3="-0.138298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.421976"
                                 y3="1.119874"
                                 z3="-0.503991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.001058"
                                 y3="1.410225"
                                 z3="0.541315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.96952"
                                 y3="1.9225"
                                 z3="-1.17787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H8ClN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.5776999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8ClN3O4/c1-3-18-10(15)7-6(4-12)9(11)13-5(2)8(7)14(16)17/h3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,18,11,12,9,10,14,13,1,8,6,7,3,4,5,2/E:(16,17)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2,15.1,16.1,17.1/rA:26ClOO1O1O1N2NN1C3C3C3C3C3C3CCCC2HHHHHHHH/rB:;;;;;s4s5;;;s7s9;s6s10;s9;s2s3s9;s1s6s12;s11;s2;s16;s8s12;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.657069 0.000000 6.193830 2.342875 0.000000 6.707001 3.355662 3.017889 0.000000 6.720761 5.081570 3.944190 2.284350 0.000000 2.686702 5.037677 5.082814 4.685868 4.259461 0.000000 6.020397 3.864486 3.126349 1.290028 1.286885 3.761873 0.000000 3.733526 3.450176 4.471992 6.177574 7.111657 4.881701 6.063166 0.000000 4.095980 2.373808 2.433281 2.863466 3.558613 2.825404 2.488978 3.589592 0.000000 4.537576 3.504710 3.138511 2.369214 2.376544 2.404444 1.483709 4.920309 1.414505 0.000000 3.985520 4.726724 4.476223 3.558526 2.924522 1.369765 2.517952 5.462925 2.479491 1.424987 0.000000 2.791863 3.011993 3.486951 4.237660 4.752285 2.444803 3.786836 2.629493 1.422707 2.434420 2.835191 0.000000 5.336380 1.371261 1.250515 2.754111 4.013200 4.338537 2.914568 3.690932 1.516330 2.556126 3.871762 2.547473 0.000000 1.808554 4.357029 4.683488 4.928294 4.955723 1.333520 4.212495 3.590244 2.424890 2.729521 2.345244 1.428149 3.827824 0.000000 5.110373 6.032911 5.611198 4.128325 2.869485 2.446060 3.024234 6.963241 3.887585 2.597146 1.505478 4.338133 5.152766 3.689573 0.000000 7.018542 1.507932 2.820672 4.195880 6.066392 6.522925 4.932896 4.244852 3.784358 4.851788 6.154460 4.422045 2.455150 5.811271 7.406774 0.000000 7.140277 2.495322 3.351875 5.474970 7.083395 7.113096 6.011437 3.814161 4.471969 5.722640 6.949419 4.777734 3.201097 6.200323 8.310051 1.529314 0.000000 3.069969 2.984176 3.839271 5.222399 6.012981 3.741800 4.986766 1.194718 2.498020 3.767243 4.268722 1.434785 2.945589 2.498442 5.769957 4.124144 4.075051 0.000000 5.914941 6.097253 5.801065 3.752969 2.678837 3.268492 2.855495 7.491139 4.223042 2.870127 2.178224 4.884144 5.328037 4.418811 1.103969 7.403171 8.469340 6.304049 0.000000 4.914765 6.777168 6.532932 5.132072 3.964722 2.484796 4.078551 7.315138 4.598745 3.458862 2.129012 4.759067 5.980815 3.814293 1.099544 8.210957 9.062692 6.145661 1.803591 0.000000 5.698790 6.504409 5.676552 4.413967 2.624824 3.105612 3.190191 7.453016 4.315858 3.005889 2.156619 4.860891 5.453632 4.288946 1.104348 7.798836 8.639151 6.271939 1.766773 1.797108 0.000000 7.436906 2.052602 3.810875 4.586601 6.657590 6.999281 5.468557 4.707441 4.406809 5.411787 6.654458 4.972526 3.266426 6.296947 7.866567 1.100531 2.200862 4.648808 7.760986 8.624694 8.368690 0.000000 7.680113 2.125455 2.537999 3.831316 5.676714 6.858898 4.666826 5.127177 4.050158 4.897854 6.289137 4.955179 2.591214 6.310158 7.414571 1.103812 2.198495 4.878242 7.336981 8.315946 7.692878 1.810418 0.000000 8.214720 3.444505 4.201497 6.242225 7.937112 8.205745 6.893915 4.782607 5.530884 6.733956 7.999315 5.880267 4.193058 7.302393 9.327890 2.160534 1.105636 5.146820 9.432884 10.108721 9.639790 2.523479 2.574201 0.000000 7.007770 2.829828 2.878027 5.482749 6.794599 6.934836 5.842969 3.801203 4.321944 5.542796 6.759537 4.644980 3.049425 6.046184 8.110615 2.185374 1.102513 3.998812 8.365135 8.888090 8.313855 3.115296 2.513749 1.787730 0.000000 6.604265 2.707314 3.976866 5.986600 7.562378 6.953819 6.430411 3.064508 4.551882 5.906413 6.994957 4.534920 3.555817 5.903599 8.427049 2.183074 1.102900 3.572100 8.653503 9.072610 8.844214 2.567068 3.111595 1.791076 1.794162 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4259210 0.3616908 0.2059694</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= 199 199 199 199 199 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 42596 LenC2= 7290 LenP2D= 23937.</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= 204 RedAO= T EigKep= 9.16D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 198 198 198 198 MxSgAt= 26 MxSgA2= 26.</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">-1309.34234870851</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1308.84422699738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.498121711131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.43910771740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.594880720027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.54824097742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109133260016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.76732787536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219086897938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.78429297185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016965096493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.79325904097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008966069119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80115088082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007891839853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80186196208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000711081258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80189977125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037809168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80190368549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003914238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80185722889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046456596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80185628259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000946302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80185759676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001314168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80185758494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80185787355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80185789319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80185789599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80185789611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80185789617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80185789617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1309.80185790</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.306000129852e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.954837438431e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.901140086901e+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=223077863.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145898 IEndB=      145898 NGot=   939524096 MDV=   720753694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753694 LenY=   720711637</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=  20910 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">2.12849238e-01 -4.53088098e-01 -5.67211891e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019883482 0.038398111 -0.017017466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009726167 -0.001527557 -0.012943025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023060815 0.005853492 0.065925580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.098246754 -0.018775742 -0.017820864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059872305 -0.059401487 0.049460348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002801143 0.004754144 -0.001517204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025920958 0.065462777 -0.025690201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052660285 0.068537278 -0.017442651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010590686 -0.010364867 0.005609963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012941524 0.014995917 -0.004201556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001340570 0.003969319 -0.000461167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006313912 0.005330155 -0.002716071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027130912 -0.005893262 -0.050959453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010594073 -0.039478611 0.015986164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020388231 -0.014416162 0.005963944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003327302 -0.008454955 -0.009488328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005088552 0.012358063 0.004608766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046244800 -0.063658569 0.016854101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001523555 -0.001200074 0.000668955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005581104 0.005534799 -0.002217367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001162014 0.000576212 -0.003790877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006950987 0.000976403 0.004718804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002103204 0.000416359 -0.000570405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005068379 -0.002089378 -0.001183580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000289694 -0.001412523 0.001824796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001387437 -0.000489843 -0.003601203</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.098246754</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026412262</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">-1309.83061034881</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83061805449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007705678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83061744264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000611847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83061807613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000633488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83061810607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83061811096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83061811289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83061811302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83061811300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1309.83061811</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.304778606067e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.904973488630e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.877070175261e+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=223077863.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145898 IEndB=      145898 NGot=   939524096 MDV=   720753694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753694 LenY=   720711637</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=  20910 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="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.304778606067D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3736.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-26T04:05:50.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl O O O O N N N C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.131860 -0.234421 -0.158523 -0.149200 -0.152759 0.077355 0.046200 0.030618 0.247871 0.060661 0.114711 0.334916 0.121600 -0.519814 -0.770128 -0.253763 -0.683125 -0.222759 0.246174 0.262230 0.271666 0.225226 0.238524 0.228542 0.256264 0.250075</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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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="204">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">0.74387 1.22396 0.97537 1.00906 1.10307 0.90747 1.80036 1.78736 1.79902 0.22698 0.22830 0.22763 0.89877 0.72918 0.87516 0.87157 0.63971 0.88749 1.13242 0.85924 0.95356 0.90014 1.02186 1.23757 1.15261 0.20913 0.45879 0.31551 1.13257 0.85908 0.98055 0.86570 1.27021 1.01788 1.07654 0.39744 0.36289 0.23345 1.13279 0.85877 0.99490 0.93912 0.92825 1.23224 1.11560 0.22388 0.39367 0.34856 1.13278 0.85878 0.99484 0.93682 1.13960 1.20078 0.93816 0.33842 0.36992 0.25378 1.15970 0.83032 0.88646 0.73759 1.16204 0.91522 0.86808 0.24621 -0.11805 0.22699 1.15965 0.83050 0.89008 0.66510 0.96104 0.99265 0.95895 0.13794 0.21166 0.17250 1.16049 0.82954 0.95736 0.78647 0.90280 0.96334 0.82098 0.18560 0.17674 0.21043 1.17438 0.81369 0.76352 0.44178 0.91611 0.89828 0.77307 -0.07495 -0.07391 0.15248 1.17431 0.81375 0.75544 0.44713 0.92624 0.81069 0.85424 -0.08803 -0.00420 0.17381 1.17449 0.81388 0.77670 0.36028 0.91336 0.86773 0.74861 0.06174 0.01291 0.17252 1.17425 0.81390 0.74974 0.42259 0.89588 0.89358 0.85023 -0.24067 -0.09199 0.16086 1.17453 0.81382 0.79528 0.28277 0.88034 0.75328 0.83333 0.08186 0.18112 0.05020 1.17442 0.81390 0.74763 0.73471 0.89897 0.82901 0.80093 0.23076 0.06954 0.19970 1.17416 0.81430 0.72596 0.72231 0.89703 0.90426 0.94678 0.18590 0.15699 0.21619 1.17447 0.81416 0.75454 0.61332 0.63080 0.94544 0.98942 0.04777 0.10298 0.18244 1.17421 0.81441 0.72695 0.68362 0.91804 0.86684 0.93997 0.19374 0.11571 0.22702 1.17453 0.81360 0.77985 0.32457 0.85074 0.88530 0.80818 0.19846 0.16732 0.20112 0.50347 0.25275 0.50565 0.23419 0.50025 0.22505 0.51491 0.25160 0.51029 0.24609 0.50599 0.26965 0.50819 0.24351 0.50645 0.24250</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl O O O O N N N C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.065679 -0.240831 -0.196312 -0.167786 -0.163892 0.085433 0.019921 0.006261 0.215546 0.136610 0.097803 0.371606 0.153468 -0.499584 -0.743885 -0.255331 -0.660498 -0.203661 0.243776 0.260164 0.274704 0.233490 0.243615 0.224356 0.248297 0.251050</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">6.45730378e-02 -3.58197891e-01 -4.81990459e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1641 -0.9104 -1.2251</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5352</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9226 4.7477 8.4659</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.0351 -13.1124 -3.9228 -4.9226 4.7477 8.4659</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-101.0060 -2.1476 108.0957 22.1326 -24.0923 26.3796 -4.2285 2.8240 36.2957 -5.3188</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3126.2740 -2582.6461 -670.3078 -18.7298 135.1047 95.0705 511.6671 35.4425 434.1771 -943.6623 -691.3720 -542.5845 150.5192 -34.4088 36.4857</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">-1309.8306181</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.779E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.467E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.6651932,-9.7487213,-2.9164719,-3.6598568,3.5297842,6.2941764</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H8Cl1N3O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.064573 -0.3581979 -0.4819905</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="2.58572154"
                        y3="2.65848368"
                        z3="-1.49952436">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011021 0.000018442 0.000003268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020762 0.000001289 0.000034798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000012422 0.000011290 0.000007791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008618 0.000018575 -0.000005621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008435 0.000005318 0.000001692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000012048 0.000015491 0.000000593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000835 -0.000012415 -0.000033226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006248 0.000011644 -0.000012172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000061783 0.000083369 -0.000017217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002865 -0.000082257 0.000014447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006408 0.000007903 0.000048571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000025199 -0.000015710 -0.000000059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000068672 -0.000040942 -0.000042991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000012401 -0.000045960 -0.000002117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000050903 0.000013244 -0.000059384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004494 0.000019586 -0.000002460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006388 -0.000025046 -0.000006114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000019006 -0.000002066 0.000035811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003027 -0.000012966 0.000015093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006006 -0.000012779 0.000002315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009923 -0.000004851 0.000008035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001822 0.000006560 0.000001900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003251 0.000002576 -0.000003282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002259 0.000016832 -0.000000182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000821 0.000010025 0.000007300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006925 0.000012846 0.000003210</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.28066213"
                        y3="-0.18877667"
                        z3="-1.03708826"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.97100821"
                        y3="-0.49732185"
                        z3="1.26464489"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.73179502"
                        y3="-2.96285747"
                        z3="0.04270428"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.97293442"
                        y3="-3.10589107"
                        z3="1.55653914"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.72480306"
                        y3="0.14035513"
                        z3="-0.57321417"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.33212034"
                        y3="-2.50878075"
                        z3="0.61372998"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.12324761"
                        y3="3.04870229"
                        z3="-1.3248966"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.05698487"
                        y3="-0.19120252"
                        z3="-0.20629387"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.86365505"
                        y3="-1.21322953"
                        z3="0.12341208"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.26568686"
                        y3="-1.04835194"
                        z3="-0.07077628"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.45371754"
                        y3="1.03361302"
                        z3="-0.71923225"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.53462266"
                        y3="-0.32909069"
                        z3="0.10488052"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8713007"
                        y3="1.12140412"
                        z3="-0.86876654"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.3021883"
                        y3="-2.10229708"
                        z3="0.21440606"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.78008841"
                        y3="-0.23228218"
                        z3="-0.8831849"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.31681222"
                        y3="1.14193603"
                        z3="-0.48037725"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.40579904"
                        y3="2.13284707"
                        z3="-1.05318475"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.01232293"
                        y3="-3.0916789"
                        z3="-0.18037153"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.25608774"
                        y3="-1.78656897"
                        z3="-0.23212458"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.43441492"
                        y3="-2.23028192"
                        z3="1.30331366"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.11671111"
                        y3="-0.54101603"
                        z3="-1.88445257"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.02296995"
                        y3="-1.0098119"
                        z3="-0.13829769"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.42197604"
                        y3="1.11987376"
                        z3="-0.50399122"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.00105758"
                        y3="1.41022509"
                        z3="0.54131504"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.96951955"
                        y3="1.92250028"
                        z3="-1.17786984"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.5776999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H8ClN3O4/c1-3-18-10(15)7-6(4-12)9(11)13-5(2)8(7)14(16)17/h3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,18,11,12,9,10,14,13,1,8,6,7,3,4,5,2/E:(16,17)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2,15.1,16.1,17.1/rA:26ClOO1O1O1N2NN1C3C3C3C3C3C3CCCC2HHHHHHHH/rB:;;;;;s4s5;;;s7s9;s6s10;s9;s2s3s9;s1s6s12;s11;s2;s16;s8s12;s15;s15;s15;s16;s16;s17;s17;s17;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000247445</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H8ClN3O4)]</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="2.58572"
                        y3="2.65848"
                        z3="-1.49952"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.28066"
                        y3="-0.18878"
                        z3="-1.03709"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.97101"
                        y3="-0.49732"
                        z3="1.26465"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.7318"
                        y3="-2.96286"
                        z3="0.0427"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.97293"
                        y3="-3.10589"
                        z3="1.55654"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.7248"
                        y3="0.14036"
                        z3="-0.57321"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.33212"
                        y3="-2.50878"
                        z3="0.61373"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.12325"
                        y3="3.0487"
                        z3="-1.3249"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.05699"
                        y3="-0.1912"
                        z3="-0.20629"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.86366"
                        y3="-1.21323"
                        z3="0.12341"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.26569"
                        y3="-1.04835"
                        z3="-0.07078"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.45372"
                        y3="1.03361"
                        z3="-0.71923"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.53462"
                        y3="-0.32909"
                        z3="0.10488"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8713"
                        y3="1.1214"
                        z3="-0.86877"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.30219"
                        y3="-2.1023"
                        z3="0.21441"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.78009"
                        y3="-0.23228"
                        z3="-0.88319"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.31681"
                        y3="1.14194"
                        z3="-0.48038"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.4058"
                        y3="2.13285"
                        z3="-1.05319"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.01232"
                        y3="-3.09168"
                        z3="-0.18037"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.25609"
                        y3="-1.78657"
                        z3="-0.23213"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.43441"
                        y3="-2.23028"
                        z3="1.30331"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.11671"
                        y3="-0.54102"
                        z3="-1.88445"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.02297"
                        y3="-1.00981"
                        z3="-0.1383"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.42198"
                        y3="1.11987"
                        z3="-0.50399"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.00106"
                        y3="1.41023"
                        z3="0.54132"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.96952"
                        y3="1.9225"
                        z3="-1.17787"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C10H8ClN3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.5776999999999</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/C10H8ClN3O4/c1-3-18-10(15)7-6(4-12)9(11)13-5(2)8(7)14(16)17/h3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,18,11,12,9,10,14,13,1,8,6,7,3,4,5,2/E:(16,17)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2,15.1,16.1,17.1/rA:26ClOO1O1O1N2NN1C3C3C3C3C3C3CCCC2HHHHHHHH/rB:;;;;;s4s5;;;s7s9;s6s10;s9;s2s3s9;s1s6s12;s11;s2;s16;s8s12;s15;s15;s15;s16;s16;s17;s17;s17;/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-22770.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=000247445-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">000247445</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="26">3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000176 0.000051 0.026731 0.007590</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.542582e-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">1413.2941001699</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="2.585722"
                                 y3="2.658484"
                                 z3="-1.499524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.280662"
                                 y3="-0.188777"
                                 z3="-1.037088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.971008"
                                 y3="-0.497322"
                                 z3="1.264645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.731795"
                                 y3="-2.962857"
                                 z3="0.042704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.972934"
                                 y3="-3.105891"
                                 z3="1.556539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.724803"
                                 y3="0.140355"
                                 z3="-0.573214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.33212"
                                 y3="-2.508781"
                                 z3="0.61373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.123248"
                                 y3="3.048702"
                                 z3="-1.324897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.056985"
                                 y3="-0.191203"
                                 z3="-0.206294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.863655"
                                 y3="-1.21323"
                                 z3="0.123412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.265687"
                                 y3="-1.048352"
                                 z3="-0.070776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.453718"
                                 y3="1.033613"
                                 z3="-0.719232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.534623"
                                 y3="-0.329091"
                                 z3="0.104881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.871301"
                                 y3="1.121404"
                                 z3="-0.868767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.302188"
                                 y3="-2.102297"
                                 z3="0.214406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.780088"
                                 y3="-0.232282"
                                 z3="-0.883185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.316812"
                                 y3="1.141936"
                                 z3="-0.480377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.405799"
                                 y3="2.132847"
                                 z3="-1.053185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.012323"
                                 y3="-3.091679"
                                 z3="-0.180372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.256088"
                                 y3="-1.786569"
                                 z3="-0.232125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.434415"
                                 y3="-2.230282"
                                 z3="1.303314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.116711"
                                 y3="-0.541016"
                                 z3="-1.884453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.02297"
                                 y3="-1.009812"
                                 z3="-0.138298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.421976"
                                 y3="1.119874"
                                 z3="-0.503991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.001058"
                                 y3="1.410225"
                                 z3="0.541315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.96952"
                                 y3="1.9225"
                                 z3="-1.17787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H8ClN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.5776999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8ClN3O4/c1-3-18-10(15)7-6(4-12)9(11)13-5(2)8(7)14(16)17/h3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,18,11,12,9,10,14,13,1,8,6,7,3,4,5,2/E:(16,17)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2,15.1,16.1,17.1/rA:26ClOO1O1O1N2NN1C3C3C3C3C3C3CCCC2HHHHHHHH/rB:;;;;;s4s5;;;s7s9;s6s10;s9;s2s3s9;s1s6s12;s11;s2;s16;s8s12;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.657070 0.000000 6.193830 2.342874 0.000000 6.707001 3.355661 3.017889 0.000000 6.720761 5.081569 3.944189 2.284350 0.000000 2.686702 5.037677 5.082814 4.685867 4.259461 0.000000 6.020398 3.864486 3.126349 1.290027 1.286885 3.761873 0.000000 3.733527 3.450176 4.471992 6.177573 7.111657 4.881701 6.063166 0.000000 4.095981 2.373808 2.433281 2.863465 3.558612 2.825404 2.488978 3.589592 0.000000 4.537577 3.504710 3.138511 2.369213 2.376544 2.404444 1.483709 4.920310 1.414505 0.000000 3.985521 4.726724 4.476222 3.558526 2.924522 1.369765 2.517952 5.462925 2.479491 1.424987 0.000000 2.791864 3.011993 3.486951 4.237660 4.752285 2.444802 3.786836 2.629493 1.422708 2.434420 2.835190 0.000000 5.336381 1.371261 1.250514 2.754110 4.013200 4.338537 2.914568 3.690932 1.516330 2.556126 3.871763 2.547474 0.000000 1.808554 4.357029 4.683488 4.928293 4.955724 1.333520 4.212496 3.590245 2.424891 2.729521 2.345244 1.428149 3.827825 0.000000 5.110373 6.032911 5.611198 4.128325 2.869485 2.446059 3.024234 6.963241 3.887584 2.597145 1.505478 4.338132 5.152766 3.689573 0.000000 7.018542 1.507931 2.820672 4.195879 6.066391 6.522925 4.932895 4.244852 3.784358 4.851788 6.154460 4.422045 2.455150 5.811271 7.406774 0.000000 7.140277 2.495322 3.351875 5.474969 7.083394 7.113095 6.011437 3.814161 4.471969 5.722640 6.949419 4.777734 3.201097 6.200323 8.310050 1.529314 0.000000 3.069969 2.984176 3.839271 5.222398 6.012981 3.741800 4.986767 1.194718 2.498020 3.767244 4.268723 1.434786 2.945590 2.498442 5.769957 4.124144 4.075050 0.000000 5.914941 6.097253 5.801065 3.752969 2.678837 3.268491 2.855496 7.491139 4.223042 2.870127 2.178224 4.884144 5.328037 4.418811 1.103969 7.403171 8.469340 6.304049 0.000000 4.914765 6.777168 6.532932 5.132072 3.964723 2.484796 4.078552 7.315139 4.598745 3.458862 2.129012 4.759067 5.980815 3.814293 1.099545 8.210957 9.062692 6.145661 1.803591 0.000000 5.698791 6.504408 5.676552 4.413968 2.624824 3.105612 3.190192 7.453017 4.315858 3.005889 2.156619 4.860891 5.453633 4.288946 1.104348 7.798836 8.639151 6.271940 1.766774 1.797109 0.000000 7.436907 2.052602 3.810875 4.586601 6.657589 6.999281 5.468557 4.707441 4.406809 5.411787 6.654459 4.972526 3.266426 6.296947 7.866567 1.100531 2.200863 4.648808 7.760986 8.624694 8.368691 0.000000 7.680113 2.125455 2.538000 3.831316 5.676714 6.858898 4.666826 5.127177 4.050158 4.897854 6.289138 4.955180 2.591214 6.310158 7.414571 1.103812 2.198495 4.878242 7.336981 8.315946 7.692879 1.810418 0.000000 8.214721 3.444505 4.201497 6.242224 7.937112 8.205745 6.893915 4.782607 5.530884 6.733956 7.999315 5.880268 4.193058 7.302394 9.327889 2.160535 1.105636 5.146820 9.432884 10.108721 9.639790 2.523479 2.574201 0.000000 7.007770 2.829828 2.878028 5.482749 6.794599 6.934836 5.842969 3.801203 4.321944 5.542796 6.759538 4.644981 3.049426 6.046185 8.110615 2.185373 1.102513 3.998812 8.365135 8.888091 8.313855 3.115296 2.513749 1.787729 0.000000 6.604266 2.707314 3.976867 5.986600 7.562378 6.953820 6.430411 3.064508 4.551882 5.906413 6.994957 4.534920 3.555817 5.903600 8.427049 2.183073 1.102900 3.572100 8.653504 9.072610 8.844214 2.567068 3.111595 1.791075 1.794162 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H8ClN3O4</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="2.314887"
                                 y3="3.126299"
                                 z3="-0.028587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.316083"
                                 y3="-0.03926"
                                 z3="-0.760565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.965396"
                                 y3="-1.158942"
                                 z3="1.267338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.551382"
                                 y3="-2.893429"
                                 z3="-0.757451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.171334"
                                 y3="-3.463618"
                                 z3="0.630134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.653195"
                                 y3="0.462004"
                                 z3="-0.102388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.479293"
                                 y3="-2.607437"
                                 z3="-0.036278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.411535"
                                 y3="3.148487"
                                 z3="0.200566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.092142"
                                 y3="-0.186715"
                                 z3="0.056326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.906438"
                                 y3="-1.187049"
                                 z3="0.001625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.290195"
                                 y3="-0.858706"
                                 z3="-0.087789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.319452"
                                 y3="1.175119"
                                 z3="0.046495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.552408"
                                 y3="-0.539231"
                                 z3="0.262756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.724956"
                                 y3="1.416665"
                                 z3="-0.029817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.406376"
                                 y3="-1.863436"
                                 z3="-0.193243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.806534"
                                 y3="-0.247504"
                                 z3="-0.665452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.443365"
                                 y3="0.834233"
                                 z3="0.2081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.624114"
                                 y3="2.252974"
                                 z3="0.127251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.189742"
                                 y3="-2.653153"
                                 z3="-0.933625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.329791"
                                 y3="-1.334652"
                                 z3="-0.470175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.556685"
                                 y3="-2.377554"
                                 z3="0.772508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.126596"
                                 y3="-0.185137"
                                 z3="-1.716566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.98339"
                                 y3="-1.262133"
                                 z3="-0.2684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.543773"
                                 y3="0.741033"
                                 z3="0.154735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.14086"
                                 y3="0.725303"
                                 z3="1.26269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.16226"
                                 y3="1.841729"
                                 z3="-0.141644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H8ClN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.5776999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8ClN3O4/c1-3-18-10(15)7-6(4-12)9(11)13-5(2)8(7)14(16)17/h3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,18,11,12,9,10,14,13,1,8,6,7,3,4,5,2/E:(16,17)/CRV:4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2,15.1,16.1,17.1/rA:26ClOO1O1O1N2NN1C3C3C3C3C3C3CCCC2HHHHHHHH/rB:;;;;;s4s5;;;s7s9;s6s10;s9;s2s3s9;s1s6s12;s11;s2;s16;s8s12;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4259211 0.3616908 0.2059694</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 42596 LenC2= 7290 LenP2D= 23937.</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= 204 RedAO= T EigKep= 9.16D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 198 198 198 198 MxSgAt= 26 MxSgA2= 26.</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">-1309.35410303821</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1308.69390783868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.660195199527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.41182451097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.717916672288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.41303277088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001208259909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.80624125762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.393208486744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.81465064776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008409390134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.81615055288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001499905118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.82982347563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013672922757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83068796799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000864492360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83073612691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048158914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83074010888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003981973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83062282324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000117285640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83062242453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000398715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83062296923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000544706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83062309432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83062321215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83062322743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83062322909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83062322918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83062322919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1309.83062322918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1309.83062323</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.304778484347e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.904973287475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.877070079729e+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=223078195.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146230 IEndB=      146230 NGot=   939524096 MDV=   720753362</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753362 LenY=   720711305</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=  20910 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523628 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=222939948.</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= 20910 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.15D-14 1.23D-09 XBig12= 5.53D+02 8.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.15D-14 1.23D-09 XBig12= 6.75D+02 9.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.15D-14 1.23D-09 XBig12= 2.03D+00 1.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.15D-14 1.23D-09 XBig12= 2.30D-03 4.87D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.15D-14 1.23D-09 XBig12= 7.68D-07 6.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.15D-14 1.23D-09 XBig12= 1.17D-10 1.45D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.15D-14 1.23D-09 XBig12= 3.47D-14 1.80D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.75D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 403 with 81 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 160.44 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">193.111 -11.191 202.221 4.271 -3.105 85.992</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">386.291 -37.739 435.274 34.554 -30.805 186.800</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">PT1614.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-26T04:12:43.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-100.74389 -18.83897 -18.83485 -18.83445 -18.79725 -14.24520 -14.06509 -14.05222 -10.07328 -10.05393 -10.02485 -10.02196 -10.01573 -10.01233 -9.98541 -9.97719 -9.92770 -9.90523 -9.22268 -7.04875 -7.03516 -7.03364 -1.14476 -1.04434 -0.98972 -0.96797 -0.95234 -0.87245 -0.83762 -0.82638 -0.78006 -0.72652 -0.72132 -0.68408 -0.64641 -0.62337 -0.60049 -0.55247 -0.54319 -0.52999 -0.50354 -0.49775 -0.49166 -0.46602 -0.45386 -0.45255 -0.43961 -0.42725 -0.41637 -0.40328 -0.40172 -0.38281 -0.37764 -0.36252 -0.35747 -0.34594 -0.33958 -0.33616 -0.33575 -0.31631 -0.30745 -0.30472 -0.29936 -0.29068 -0.28479 -0.28176 -0.27073 -0.26604 -0.26228</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.16829 -0.13978 -0.11393 -0.07585 -0.05549 -0.04443 -0.02328 0.01450 0.03667 0.06228 0.07156 0.07805 0.08370 0.10058 0.10855 0.11394 0.13057 0.14039 0.14824 0.15251 0.15704 0.16787 0.17386 0.17615 0.18521 0.19527 0.20656 0.21259 0.22228 0.23000 0.23243 0.23642 0.24614 0.24833 0.26265 0.26723 0.27569 0.28254 0.29201 0.29599 0.30338 0.31543 0.31871 0.32786 0.34372 0.35359 0.36014 0.37553 0.38032 0.39195 0.39478 0.40723 0.41937 0.42879 0.45005 0.46756 0.47700 0.48743 0.49093 0.50070 0.50836 0.52338 0.52666 0.56553 0.58460 0.59029 0.59544 0.62014 0.62701 0.63740 0.66362 0.66916 0.68823 0.70388 0.71064 0.71673 0.74581 0.77482 0.78025 0.79146 0.79609 0.81346 0.83434 0.84657 0.84941 0.86346 0.86906 0.90072 0.91436 0.93713 0.96817 0.97859 1.01186 1.04799 1.05295 1.06964 1.07098 1.08925 1.10005 1.12149 1.13247 1.14345 1.14951 1.20939 1.26368 1.28157 1.31785 1.36925 1.39930 1.55974 1.65175 1.70632 1.73305 5.84453 5.87198 5.89129 8.82159 22.22907 22.46892 22.48945 22.49571 22.54739 22.57388 22.60067 22.60979 22.63233 22.71059 31.30213 31.46588 31.47750 41.42545 41.48291 41.49977 41.53023 217.72947</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl O O O O N N N C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.065691 -0.240825 -0.196322 -0.167805 -0.163906 0.085453 0.019886 0.006297 0.215554 0.136769 0.097650 0.371666 0.153474 -0.499639 -0.743852 -0.255338 -0.660571 -0.203684 0.243775 0.260168 0.274698 0.233486 0.243619 0.224372 0.248331 0.251055</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O O O O N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.065691 -0.240825 -0.196322 -0.167805 -0.163906 0.085453 0.019886 0.006297 0.215554 0.136769 0.097650 0.371666 0.153474 -0.499639 0.034788 0.221767 0.063187 -0.203684</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.76997296e-02 -1.47284625e-01 -5.79359966e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.93110510e+02 -1.11910549e+01 2.02220882e+02 4.27131647e+00 -3.10497863e+00 8.59921956e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0025 -0.0022 -0.0020 3.9865 5.0711 6.4695 28.0964 49.3176 52.6659</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">28.0406 49.3138 52.6492 53.7016 73.9670 99.6640 115.7338 134.9618 146.3402 159.0887 173.5260 197.1041 219.3344 248.4891 261.8580 264.8679 289.3252 304.2648 331.0434 380.2803 424.8900 435.4080 457.7248 494.8022 516.4801 575.0291 605.4724 643.4662 678.4478 698.7985 701.2254 727.2899 764.4027 796.0512 809.8251 822.6067 887.8793 958.3369 996.9146 1026.1072 1041.6213 1096.1249 1108.0133 1159.1855 1187.9693 1214.9812 1250.5138 1272.8569 1317.0939 1340.5752 1359.5649 1366.3701 1397.0332 1400.6279 1402.3601 1449.4460 1456.8636 1461.0614 1464.4716 1485.2057 1500.0558 1560.3582 1621.9478 2191.7210 2998.2630 3004.4958 3038.9657 3084.1313 3093.4364 3103.8021 3130.3740 3135.2137</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">6.0042 9.6885 4.0089 6.9175 3.4034 6.8624 4.5381 10.1050 1.1763 5.7713 8.3386 2.7671 1.8943 9.6141 6.6512 3.8524 3.7129 5.5306 12.8772 5.6117 5.4260 6.1260 6.5416 7.2348 8.0670 9.4855 10.7801 6.4837 7.9651 5.6973 11.2461 10.4601 4.3799 2.5346 6.6288 2.0701 5.0454 5.5333 2.3443 2.2318 1.5933 2.1730 6.2919 1.6828 8.6642 12.6758 7.6991 1.1248 7.3134 2.7343 2.0946 6.9458 1.2262 1.2133 9.8706 1.2303 1.0924 1.0964 1.0446 1.0545 5.0754 11.3983 10.2573 12.6299 1.0365 1.0378 1.0605 1.0961 1.0977 1.1022 1.1069 1.1006</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0028 0.0139 0.0065 0.0118 0.0110 0.0402 0.0358 0.1084 0.0148 0.0861 0.1479 0.0633 0.0537 0.3498 0.2687 0.1592 0.1831 0.3017 0.8315 0.4781 0.5771 0.6843 0.8075 1.0436 1.2679 1.8480 2.3284 1.5817 2.1601 1.6392 3.2581 3.2599 1.5078 0.9463 2.5613 0.8253 2.3434 2.9941 1.3727 1.3845 1.0185 1.5382 4.5512 1.3323 7.2042 11.0247 7.0936 1.0737 7.4749 2.8952 2.2811 7.6402 1.4100 1.4023 11.4370 1.5229 1.3661 1.3790 1.3200 1.3705 6.7287 16.3508 15.8985 35.7455 5.4896 5.5196 5.7703 6.1425 6.1889 6.2560 6.3909 6.3739</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">1.7789 1.2724 1.5809 1.4579 1.1594 0.3528 0.6913 1.5201 1.0976 2.4811 1.5105 1.0885 4.5949 0.6426 5.9292 2.1093 5.4570 6.0160 5.6265 7.0248 2.9854 1.8275 12.0467 3.5183 4.1843 6.1702 6.6511 5.9477 15.8337 13.1035 0.4940 20.1848 2.7897 6.2487 7.3821 4.2866 27.8354 58.4391 44.9463 39.0218 3.7338 25.6683 46.2385 15.0502 255.1832 198.1912 47.4596 6.0802 46.4643 76.5159 83.1064 38.3578 29.0945 35.0618 121.4316 41.9449 18.7622 14.0407 16.9218 19.8469 55.4903 131.8656 154.3291 3.6520 11.6942 0.5938 20.9917 5.0796 25.1169 3.0545 20.2927 7.3174</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">0.02 0.00 0.03 0.03 -0.13 -0.04 -0.02 0.22 0.17 -0.17 0.05 0.21 0.09 -0.03 -0.16 0.00 0.00 -0.05 -0.02 0.01 0.01 0.00 -0.01 0.11 0.01 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.06 0.01 0.01 0.05 0.00 0.04 0.07 0.01 0.00 0.01 0.00 0.01 -0.13 0.03 -0.15 -0.06 -0.03 -0.01 -0.28 0.01 0.00 0.08 -0.04 0.01 -0.12 -0.02 0.02 -0.19 0.07 0.00 -0.15 0.07 -0.34 -0.09 0.04 -0.09 0.11 -0.03 -0.05 -0.31 -0.07 0.18 -0.25 -0.04 -0.07 -0.44 0.03 0.00 0.17 -0.06 -0.07 0.00 0.07 0.13 0.09 -0.14 0.09 0.05 0.05 -0.06 -0.26 0.01 0.00 0.12 -0.03 0.01 -0.08 -0.01 0.03 -0.48 0.00 0.01 -0.08 0.00 0.00 -0.03 0.01 0.00 0.06 0.01 0.01 -0.10 0.01 0.02 -0.01 0.02 0.00 0.04 0.02 0.01 0.10 -0.05 -0.07 0.14 0.02 -0.10 0.23 0.00 0.02 -0.28 0.07 0.01 0.09 0.03 0.02 0.15 -0.01 0.00 0.10 -0.15 -0.05 0.17 -0.01 -0.09 0.13 0.02 -0.11 0.32 0.11 -0.13 0.20 -0.02 -0.09 0.23 0.08 0.00 -0.06 0.00 0.03 -0.01 0.00 0.04 0.00 -0.04 0.08 -0.06 -0.11 0.02 0.01 0.02 -0.01 0.01 -0.06 0.05 -0.01 0.07 0.07 0.07 0.00 0.06 0.01 -0.02 0.03 0.01 -0.01 0.00 0.02 0.03 0.05 0.02 0.00 0.05 0.00 0.04 0.01 0.00 -0.04 -0.03 0.06 0.02 -0.13 -0.08 -0.13 -0.33 0.06 0.05 0.06 0.04 -0.03 -0.02 0.05 -0.01 -0.06 0.09 -0.08 -0.04 0.06 0.05 -0.01 -0.08 0.12 -0.21 -0.23 -0.11 -0.45 0.02 -0.15 -0.46 0.06 -0.23 -0.25 0.22 0.05 -0.01 0.20 -0.01 0.01 -0.02 0.01 0.00 -0.02 0.06 -0.10 0.07 -0.05 0.12 0.30 -0.01 0.00 -0.12 0.00 0.01 0.11 0.02 0.04 -0.13 -0.01 0.02 -0.03 -0.02 0.02 -0.04 -0.02 0.00 -0.16 0.01 0.02 -0.05 0.00 0.02 -0.02 0.01 0.01 -0.02 -0.07 -0.02 -0.35 -0.01 -0.04 -0.03 -0.05 -0.09 0.01 0.02 0.03 -0.08 -0.20 0.00 -0.33 -0.09 -0.05 -0.49 0.08 -0.04 -0.38 0.00 -0.01 -0.03 0.03 -0.06 -0.06 -0.04 -0.13 0.00 -0.05 -0.12 0.00 -0.08 -0.07 0.04 -0.03 0.00 -0.01 0.05 0.04 -0.11 -0.10 0.06 -0.07 -0.08 -0.04 0.19 0.11 -0.01 -0.03 -0.01 0.00 -0.02 0.01 -0.02 0.05 -0.02 -0.03 0.05 0.00 -0.02 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.02 0.01 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                        inline="InChI=1S/C10H8ClN3O4/c1-3-18-10(15)7-6(4-12)9(11)13-5(2)8(7)14(16)17/h3H2,1-2H3">
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      </module>
   </module>
</module>
