<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246968</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-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="4.61504"
                        y3="-0.61717"
                        z3="0.99027"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.1154"
                        y3="-0.66945"
                        z3="-0.56363"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.66124"
                        y3="-1.8803"
                        z3="0.26367"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.98149"
                        y3="1.59008"
                        z3="-0.62125"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.29919"
                        y3="1.50285"
                        z3="0.15627"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.44466"
                        y3="-0.24792"
                        z3="0.18389"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.48574"
                        y3="-0.35382"
                        z3="-1.01171"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.87264"
                        y3="0.04222"
                        z3="-0.2926"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.84234"
                        y3="0.15188"
                        z3="0.89297"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.92659"
                        y3="0.23967"
                        z3="-0.37859"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.38495"
                        y3="-1.93994"
                        z3="-0.14403"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.04131"
                        y3="-0.53868"
                        z3="0.13476"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.26748"
                        y3="0.43838"
                        z3="0.42748"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2337"
                        y3="0.17839"
                        z3="0.38755"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.17656"
                        y3="2.15136"
                        z3="-0.33689"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.10235"
                        y3="0.55467"
                        z3="0.87003"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.42304"
                        y3="-1.1800"
                        z3="0.78167"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.82016"
                        y3="-1.14178"
                        z3="-1.72429"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.46188"
                        y3="0.6113"
                        z3="-1.57702"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.89492"
                        y3="0.98259"
                        z3="-0.87848"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.2164"
                        y3="-0.75258"
                        z3="-0.98267"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.82373"
                        y3="-0.78397"
                        z3="1.4856"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.50667"
                        y3="0.95244"
                        z3="1.58201"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.2271"
                        y3="-2.83286"
                        z3="-0.17724"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.95305"
                        y3="0.51653"
                        z3="1.27962"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.33118"
                        y3="1.38112"
                        z3="-0.12837"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.64922"
                        y3="-0.35421"
                        z3="-0.22616"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.29011"
                        y3="3.23581"
                        z3="-0.50777"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C10H13ClN4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">211.58679999999993</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/C10H13ClN4/c1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)15/h6-7H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,8,6,7,15,11,12,14,10,1,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:28ClNN2N2N2CCCCC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s4;s2s3;s3s10;s9;s1s5s12;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18127.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=000246968.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">000246968</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">14 7 10 11 11 12 10 15 14 15 7 8 16 17 18 19 9 20 21 13 22 23 12 24 14 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7042 1.4759 1.3952 1.4285 1.3412 1.4004 1.3731 1.3506 1.3461 1.3871 1.5363 1.5331 1.11 1.1075 1.1138 1.1188 1.5356 1.1082 1.1073 1.5264 1.1079 1.1083 1.4533 1.0831 1.4142 1.0965 1.0963 1.096 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">7 7 10 11 10 14 7 7 7 8 8 16 2 2 2 6 6 18 6 6 6 9 9 20 8 8 8 13 13 22 2 2 4 2 2 3 3 3 10 9 9 9 25 25 26 1 1 5 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 11 11 12 15 15 8 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 13 22 23 22 23 23 4 12 12 3 24 24 10 14 14 25 26 27 26 27 27 5 12 12 5 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">126.4674 127.2003 106.1999 105.837 114.009 118.7976 110.6433 109.7806 110.4781 110.0306 110.1948 105.5966 110.9779 108.7675 108.5477 111.0554 110.3094 107.0635 111.2083 110.099 110.3054 109.5663 109.6561 105.8647 111.566 110.0029 109.8966 109.717 109.6824 105.814 130.3355 105.7079 123.9502 112.5241 121.7564 125.7159 109.7217 134.2808 115.9973 111.1096 111.7335 111.7991 107.2438 107.2935 107.4135 118.7278 120.6606 120.6116 126.6341 117.8254 115.5405</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">10 10 10 11 11 11 7 7 11 11 7 7 10 10 12 12 11 11 15 15 10 10 15 15 14 14 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 2 2 4 4 3 3 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 10 10 15 15 14 14 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">6 18 19 6 18 19 4 12 4 12 3 24 3 24 2 24 10 14 2 12 5 28 1 12 4 28 2 18 19 2 18 19 2 18 19 9 20 21 9 20 21 9 20 21 13 22 23 13 22 23 13 22 23 25 26 27 25 26 27 25 26 27 3 14 3 14 1 5 1 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-98.0568 139.4862 23.325 77.1734 -45.2836 -161.4447 -3.9573 176.9534 179.9976 0.9083 -177.0019 3.6493 -0.9949 179.6563 0.6136 179.9316 -0.009 -179.8383 -179.0868 -0.1437 0.046 -179.9363 179.8698 -0.1159 0.0834 -179.9339 -178.4592 -57.3395 61.1988 59.9086 -178.9717 -60.4335 -56.1508 64.9689 -176.4929 -179.9536 -58.3179 58.1556 -58.4688 63.1669 179.6404 57.5725 179.2083 -64.3183 -179.9015 -57.9002 58.2147 58.1527 -179.846 -63.7311 -57.6341 64.3672 -179.5179 -179.9221 -60.1882 60.2367 57.9119 177.6457 -61.9293 -57.9147 61.8191 -177.7559 -0.5883 179.2758 -179.7515 0.1126 -0.1383 179.8472 -179.9596 0.0259</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">160</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 36399 LenC2= 6329 LenP2D= 20824.</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= 184 RedAO= T EigKep= 1.57D-03 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 11 out of a maximum of 160</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00048 0.00284 0.00296 0.00330 0.00417 0.01173 0.01677 0.01707 0.01745 0.01985 0.02104 0.02166 0.03477 0.03498 0.03586 0.04058 0.04137 0.04748 0.04798 0.04819 0.04862 0.04990 0.05311 0.05513 0.05544 0.08142 0.08334 0.08371 0.09592 0.12050 0.12204 0.12232 0.12682 0.13544 0.15726 0.16000 0.16011 0.16167 0.17259 0.21161 0.21909 0.21930 0.22137 0.23150 0.23972 0.24974 0.25013 0.25050 0.27481 0.28580 0.28920 0.29169 0.29539 0.30304 0.31965 0.32225 0.32560 0.32771 0.32799 0.32825 0.32865 0.32896 0.33420 0.34059 0.34117 0.34276 0.34585 0.35576 0.36519 0.38827 0.40921 0.42976 0.46387 0.47254 0.49947 0.51307 0.53034 0.55432</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.32181406D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00276046 0.00000299 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000172 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">3.42391 2.79177 2.63405 2.65111 2.54449 2.65214 2.56603 2.57482 2.53714 2.59964 2.91957 2.91929 2.09170 2.09431 2.08951 2.08722 2.92148 2.09706 2.09853 2.91696 2.09583 2.09523 2.72452 2.05729 2.66917 2.08846 2.09042 2.09078 2.06447 2.19632 2.23562 1.84994 1.81300 1.96673 2.07192 1.95017 1.90151 1.91141 1.91567 1.91535 1.86784 1.96897 1.88532 1.86950 1.93064 1.92039 1.88612 1.96744 1.91106 1.91465 1.90569 1.90447 1.85724 1.96924 1.90628 1.90536 1.91197 1.91227 1.85520 2.23753 1.84084 2.20477 1.99104 2.12290 2.16921 1.92992 2.35825 1.99500 1.94277 1.93879 1.93900 1.88049 1.88062 1.87942 2.06259 2.10204 2.11856 2.20939 2.04568 2.02811 -1.54905 2.59460 0.56663 1.52974 -0.60980 -2.63776 -0.05362 3.09742 3.13938 0.00724 -3.09620 0.05401 -0.00756 -3.14054 0.00423 3.13694 0.00068 -3.13773 -3.13141 -0.00112 -0.00089 3.14088 3.13912 -0.00160 0.00227 -3.13951 -3.13905 -1.02509 1.05761 1.02450 3.13846 -1.06202 -1.01307 1.10089 -3.09959 3.13592 -1.02224 1.00989 -1.03585 1.08918 3.12130 1.01221 3.13724 -1.11382 -3.14154 -1.01068 1.01105 1.01358 -3.13874 -1.11701 -1.00976 1.12110 -3.14035 3.14025 -1.04735 1.04436 1.01259 3.10818 -1.08330 -1.01624 1.07935 -3.11212 -0.00513 3.13400 -3.13751 0.00162 -0.00252 3.13818 -3.14084 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">-0.00009 0.00000 0.00005 0.00001 0.00001 0.00012 0.00002 0.00009 0.00008 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00012 -0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="150">-0.00015 -0.00003 0.00001 0.00012 -0.00004 0.00035 0.00011 0.00015 0.00036 -0.00002 0.00004 -0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00018 0.00000 -0.00023 -0.00004 -0.00002 -0.00002 0.00004 0.00012 -0.00002 -0.00009 -0.00017 -0.00011 -0.00021 -0.00015 -0.00008 0.00000 0.00003 0.00005 0.00016 -0.00006 -0.00005 0.00027 -0.00003 -0.00016 0.00004 -0.00009 0.00000 0.00005 0.00000 0.00000 0.00005 -0.00012 0.00000 0.00001 0.00002 0.00002 0.00009 -0.00002 0.00008 -0.00006 0.00014 -0.00018 0.00004 0.00005 -0.00028 0.00023 -0.00005 -0.00005 -0.00005 0.00008 0.00008 0.00001 -0.00028 0.00032 -0.00003 0.00019 -0.00012 -0.00006 0.00282 0.00293 0.00277 0.00311 0.00322 0.00306 0.00020 0.00013 -0.00004 -0.00011 -0.00012 -0.00024 0.00013 0.00001 -0.00010 0.00003 0.00002 0.00002 -0.00002 0.00006 -0.00005 -0.00008 0.00004 0.00006 -0.00001 0.00002 -0.00062 -0.00076 -0.00082 -0.00051 -0.00064 -0.00070 -0.00066 -0.00079 -0.00085 -0.00002 -0.00009 0.00000 -0.00020 -0.00026 -0.00017 0.00004 -0.00002 0.00007 -0.00018 -0.00024 -0.00013 -0.00012 -0.00018 -0.00007 -0.00019 -0.00024 -0.00013 0.00000 0.00003 -0.00003 0.00007 0.00010 0.00004 -0.00006 -0.00004 -0.00009 0.00006 0.00005 -0.00001 -0.00001 -0.00003 -0.00005 -0.00003 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">-0.00022 -0.00001 0.00008 -0.00006 0.00001 0.00010 -0.00003 0.00010 -0.00002 -0.00007 0.00007 0.00003 0.00000 -0.00003 0.00001 0.00005 0.00002 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00015 -0.00001 -0.00015 -0.00003 -0.00006 -0.00006 0.00003 -0.00009 0.00007 0.00003 0.00008 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00001 -0.00005 0.00006 0.00006 -0.00006 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00009 -0.00009 -0.00012 0.00015 -0.00003 0.00008 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00007 -0.00002 0.00009 -0.00003 -0.00014 0.00016 0.00097 0.00094 0.00094 0.00120 0.00117 0.00116 0.00025 0.00018 0.00006 0.00000 -0.00027 -0.00023 -0.00009 -0.00004 0.00014 0.00009 -0.00014 -0.00012 -0.00016 -0.00007 0.00012 -0.00002 0.00002 0.00003 -0.00011 0.00004 -0.00011 -0.00014 -0.00014 -0.00009 -0.00013 -0.00013 -0.00006 -0.00009 -0.00009 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00008 -0.00007 -0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00021 -0.00020 -0.00022 -0.00023 -0.00022 -0.00024 -0.00022 -0.00021 -0.00023 0.00009 0.00008 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">-0.00037 -0.00004 0.00010 0.00006 -0.00003 0.00045 0.00008 0.00025 0.00034 -0.00009 0.00012 0.00002 -0.00003 -0.00005 0.00000 0.00009 0.00004 -0.00003 -0.00004 0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00038 -0.00007 -0.00008 -0.00008 0.00008 0.00003 0.00005 -0.00006 -0.00009 -0.00009 -0.00022 -0.00013 -0.00008 0.00003 0.00001 0.00007 0.00012 -0.00007 -0.00011 0.00033 0.00003 -0.00022 0.00005 -0.00008 0.00001 0.00006 -0.00001 -0.00003 0.00005 -0.00011 0.00001 -0.00001 0.00002 0.00002 0.00008 0.00001 0.00009 -0.00010 0.00013 -0.00008 -0.00005 -0.00007 -0.00012 0.00019 0.00004 -0.00006 -0.00005 0.00005 0.00004 0.00000 -0.00035 0.00029 0.00006 0.00016 -0.00026 0.00010 0.00379 0.00387 0.00370 0.00431 0.00439 0.00422 0.00045 0.00031 0.00003 -0.00011 -0.00039 -0.00047 0.00005 -0.00004 0.00004 0.00013 -0.00011 -0.00010 -0.00018 -0.00002 0.00008 -0.00010 0.00007 0.00009 -0.00012 0.00006 -0.00073 -0.00090 -0.00096 -0.00060 -0.00077 -0.00083 -0.00072 -0.00088 -0.00094 -0.00005 -0.00010 0.00000 -0.00023 -0.00029 -0.00019 -0.00004 -0.00010 0.00000 -0.00019 -0.00023 -0.00013 -0.00014 -0.00018 -0.00009 -0.00018 -0.00022 -0.00013 -0.00021 -0.00017 -0.00025 -0.00016 -0.00012 -0.00020 -0.00028 -0.00024 -0.00032 0.00014 0.00013 0.00001 0.00000 -0.00003 -0.00005 -0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">3.42354 2.79173 2.63414 2.65117 2.54446 2.65259 2.56611 2.57507 2.53748 2.59955 2.91968 2.91931 2.09167 2.09425 2.08951 2.08731 2.92152 2.09704 2.09849 2.91698 2.09578 2.09519 2.72449 2.05728 2.66879 2.08839 2.09034 2.09071 2.06455 2.19635 2.23567 1.84988 1.81291 1.96664 2.07170 1.95004 1.90142 1.91143 1.91568 1.91541 1.86797 1.96890 1.88522 1.86984 1.93067 1.92017 1.88617 1.96736 1.91106 1.91472 1.90568 1.90444 1.85730 1.96913 1.90629 1.90535 1.91199 1.91230 1.85529 2.23754 1.84093 2.20467 1.99117 2.12282 2.16916 1.92985 2.35813 1.99520 1.94280 1.93873 1.93894 1.88054 1.88066 1.87942 2.06224 2.10234 2.11861 2.20955 2.04542 2.02821 -1.54526 2.59847 0.57034 1.53404 -0.60541 -2.63354 -0.05317 3.09773 3.13941 0.00712 -3.09659 0.05354 -0.00751 -3.14057 0.00427 3.13707 0.00056 -3.13783 -3.13160 -0.00114 -0.00081 3.14078 3.13919 -0.00151 0.00215 -3.13944 -3.13978 -1.02599 1.05665 1.02390 3.13770 -1.06285 -1.01379 1.10001 -3.10054 3.13587 -1.02234 1.00988 -1.03608 1.08889 3.12111 1.01217 3.13714 -1.11382 3.14145 -1.01091 1.01092 1.01344 -3.13892 -1.11709 -1.00995 1.12087 -3.14048 3.14004 -1.04752 1.04411 1.01243 3.10806 -1.08350 -1.01652 1.07911 -3.11245 -0.00498 3.13413 -3.13750 0.00162 -0.00255 3.13813 -3.14085 -0.00017</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">0.000123 0.000022 0.009644 0.002760</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.627541e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">14 7 10 11 11 12 10 15 14 15 7 8 16 17 18 19 9 20 21 13 22 23 12 24 14 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8119 1.4773 1.3939 1.4029 1.3465 1.4035 1.3579 1.3625 1.3426 1.3757 1.545 1.5448 1.1069 1.1083 1.1057 1.1045 1.546 1.1097 1.1105 1.5436 1.1091 1.1087 1.4418 1.0887 1.4125 1.1052 1.1062 1.1064 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">7 7 10 11 10 14 7 7 7 8 8 16 2 2 2 6 6 18 6 6 6 9 9 20 8 8 8 13 13 22 2 2 4 2 2 3 3 3 10 9 9 9 25 25 26 1 1 5 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 11 11 12 15 15 8 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 13 22 23 22 23 23 4 12 12 3 24 24 10 14 14 25 26 27 26 27 27 5 12 12 5 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">125.84 128.0915 105.9935 103.8775 112.6852 118.7122 111.7367 108.9483 109.5156 109.7601 109.7414 107.0196 112.8138 108.0211 107.1146 110.6175 110.0301 108.0669 112.7261 109.4955 109.7015 109.1879 109.1183 106.4122 112.8294 109.222 109.1691 109.5478 109.5652 106.2954 128.2011 105.4725 126.3241 114.0781 121.6335 124.2864 110.5765 135.118 114.3053 111.3123 111.0844 111.0964 107.7443 107.7515 107.6828 118.1775 120.4382 121.3843 126.5888 117.209 116.2022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">10 10 10 11 11 11 7 7 11 11 7 7 10 10 12 12 11 11 15 15 10 10 15 15 14 14 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 2 2 4 4 3 3 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 10 10 15 15 14 14 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">6 18 19 6 18 19 4 12 4 12 3 24 3 24 2 24 10 14 2 12 5 28 1 12 4 28 2 18 19 2 18 19 2 18 19 9 20 21 9 20 21 9 20 21 13 22 23 13 22 23 13 22 23 25 26 27 25 26 27 25 26 27 3 14 3 14 1 5 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-88.7542 148.6597 32.4657 87.6474 -34.9387 -151.1326 -3.0722 177.4691 179.8732 0.4146 -177.3991 3.0945 -0.4331 -179.9395 0.2423 179.7337 0.0389 -179.7786 -179.4169 -0.0644 -0.0509 179.9594 179.8584 -0.0915 0.1298 -179.8804 -179.8544 -58.7334 60.5967 58.6998 179.8208 -60.8491 -58.0447 63.0763 -177.5936 179.6751 -58.57 57.8622 -59.3497 62.4052 178.8374 57.9955 179.7504 -63.8174 180.0028 -57.9078 57.9289 58.0739 -179.8366 -63.9999 -57.8552 64.2342 -179.9291 179.9231 -60.0085 59.8377 58.0172 178.0855 -62.0683 -58.2262 61.8422 -178.3116 -0.2938 179.5648 -179.7658 0.0928 -0.1442 179.8045 -179.9567</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.615039"
                                 y3="-0.617167"
                                 z3="0.990269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.115404"
                                 y3="-0.669449"
                                 z3="-0.563631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.661237"
                                 y3="-1.880303"
                                 z3="0.263673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.981494"
                                 y3="1.590077"
                                 z3="-0.621247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.299189"
                                 y3="1.502854"
                                 z3="0.15627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.444658"
                                 y3="-0.247915"
                                 z3="0.183894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.485742"
                                 y3="-0.353824"
                                 z3="-1.011709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.872638"
                                 y3="0.042223"
                                 z3="-0.292595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.842345"
                                 y3="0.151882"
                                 z3="0.89297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.926585"
                                 y3="0.239666"
                                 z3="-0.378587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.384951"
                                 y3="-1.939943"
                                 z3="-0.144029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.041309"
                                 y3="-0.538677"
                                 z3="0.134759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.267484"
                                 y3="0.438376"
                                 z3="0.427483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.233698"
                                 y3="0.178389"
                                 z3="0.387554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.176556"
                                 y3="2.151355"
                                 z3="-0.336887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.102352"
                                 y3="0.554674"
                                 z3="0.870027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.423038"
                                 y3="-1.179996"
                                 z3="0.78167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.820158"
                                 y3="-1.141783"
                                 z3="-1.724293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.461879"
                                 y3="0.611303"
                                 z3="-1.577021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.894921"
                                 y3="0.98259"
                                 z3="-0.878483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.216402"
                                 y3="-0.752583"
                                 z3="-0.982673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.823731"
                                 y3="-0.783971"
                                 z3="1.485597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.506671"
                                 y3="0.952437"
                                 z3="1.582009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.227097"
                                 y3="-2.832856"
                                 z3="-0.177236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.953047"
                                 y3="0.516526"
                                 z3="1.279618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.331176"
                                 y3="1.38112"
                                 z3="-0.128373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.649223"
                                 y3="-0.354213"
                                 z3="-0.22616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.290109"
                                 y3="3.235808"
                                 z3="-0.50777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H13ClN4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.58679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN4/c1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)15/h6-7H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,8,6,7,15,11,12,14,10,1,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:28ClNN2N2N2CCCCC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s4;s2s3;s3s10;s9;s1s5s12;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4099737 0.2009202 0.1863973</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="184">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="184">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">0.74384 1.22401 0.97477 1.00919 1.09982 0.89527 1.78982 1.79982 1.79888 0.22770 0.22673 0.22745 0.76647 0.89537 0.87599 0.64485 0.83884 0.87250 1.15925 0.83097 0.83197 0.71203 0.99403 0.97639 1.09893 0.11855 0.06116 0.37441 1.15982 0.83025 0.89144 0.76544 0.97678 1.02766 0.89993 0.03868 0.17015 0.27556 1.15974 0.83035 0.88780 0.72612 1.06318 0.96873 0.90036 0.14670 0.02850 0.29256 1.15975 0.83034 0.88772 0.72854 1.08229 0.97378 0.87335 0.19167 -0.02266 0.24949 1.17428 0.81421 0.72642 0.61116 0.86899 0.92656 0.87036 0.05535 0.22008 0.11034 1.17432 0.81422 0.73239 0.66991 0.75743 0.96358 0.91146 0.04283 0.20934 0.12504 1.17429 0.81425 0.72451 0.61019 0.86114 0.91776 0.88484 0.04210 0.18767 0.12459 1.17428 0.81428 0.72471 0.60309 0.86485 0.91879 0.87781 0.04913 0.19510 0.13798 1.17430 0.81413 0.76768 0.27683 0.86118 0.88134 0.83730 0.06370 -0.00833 0.19981 1.17445 0.81418 0.78269 0.44068 0.88158 0.86671 0.80657 0.11932 0.11900 0.20123 1.17427 0.81401 0.75908 0.34235 0.91032 0.85512 0.85280 -0.09613 0.08345 0.20366 1.17422 0.81434 0.72616 0.67521 0.88031 0.92190 0.91848 0.14569 0.22709 0.22121 1.17434 0.81403 0.75867 0.61841 0.86869 0.90207 0.81480 0.09898 0.07006 0.19760 1.17447 0.81423 0.78306 0.48402 0.82372 0.95681 0.77002 0.19759 0.14939 0.20481 0.51082 0.26051 0.51392 0.27145 0.50975 0.26704 0.50308 0.24417 0.51336 0.28529 0.51426 0.29292 0.51446 0.28585 0.51399 0.28136 0.51280 0.21156 0.51468 0.26171 0.51455 0.26935 0.51483 0.27139 0.50904 0.24156</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.0706 -0.7083 -1.2453</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2373</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.3325 -97.6565 -96.0497</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7963 -2.0190 2.2533</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.6530 2.0231 3.6299 3.7963 -2.0190 2.2533</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-109.5814 16.7343 -22.8340 -31.2438 -5.9969 -15.7269 -15.8428 2.2230 -14.0789 -2.8138</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6679.9591 -766.7486 -343.6351 -53.2481 -123.2218 96.9867 38.2863 -81.2993 40.6091 -1257.2375 -1121.5085 -198.2645 2.3912 -40.7656 10.3836</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="4.739055"
                                 y3="-0.530493"
                                 z3="0.94361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.076129"
                                 y3="-0.763362"
                                 z3="-0.588063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.779881"
                                 y3="-1.930949"
                                 z3="0.129211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.840604"
                                 y3="1.534744"
                                 z3="-0.510241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.170063"
                                 y3="1.571705"
                                 z3="0.235257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.418745"
                                 y3="-0.258872"
                                 z3="0.184653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.463716"
                                 y3="-0.481033"
                                 z3="-1.009288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.862199"
                                 y3="0.030536"
                                 z3="-0.283494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.839618"
                                 y3="0.248743"
                                 z3="0.894258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.914912"
                                 y3="0.188095"
                                 z3="-0.352561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.498459"
                                 y3="-2.004978"
                                 z3="-0.277603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.066675"
                                 y3="-0.557672"
                                 z3="0.090072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.282751"
                                 y3="0.53806"
                                 z3="0.429138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.199108"
                                 y3="0.236776"
                                 z3="0.375564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.007329"
                                 y3="2.16553"
                                 z3="-0.198212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.045037"
                                 y3="0.588382"
                                 z3="0.791023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.409443"
                                 y3="-1.15419"
                                 z3="0.837767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.810333"
                                 y3="-1.325522"
                                 z3="-1.633237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.433467"
                                 y3="0.423174"
                                 z3="-1.642876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.867455"
                                 y3="0.930101"
                                 z3="-0.933283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.228591"
                                 y3="-0.810603"
                                 z3="-0.909147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.832595"
                                 y3="-0.648821"
                                 z3="1.545679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.475257"
                                 y3="1.089278"
                                 z3="1.518805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.061758"
                                 y3="-2.933468"
                                 z3="-0.373876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.959612"
                                 y3="0.688429"
                                 z3="1.289743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.324197"
                                 y3="1.449931"
                                 z3="-0.195729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.682864"
                                 y3="-0.299959"
                                 z3="-0.172313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.029882"
                                 y3="3.253037"
                                 z3="-0.299759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H13ClN4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.58679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN4/c1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)15/h6-7H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,8,6,7,15,11,12,14,10,1,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:28ClNN2N2N2CCCCC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s4;s2s3;s3s10;s9;s1s5s12;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.058286 0.000000 3.373609 2.307058 0.000000 4.645084 2.475429 3.647214 0.000000 2.717119 4.082666 3.769938 2.446122 0.000000 7.203048 2.517826 4.519665 3.784612 5.881185 0.000000 6.503125 1.477341 3.730866 3.101983 5.218671 1.544969 0.000000 8.706441 3.880381 5.987555 4.942713 7.217826 1.544823 2.557577 0.000000 9.610443 5.090427 7.011000 5.990938 8.144906 2.573293 3.943700 1.545982 0.000000 4.101281 1.393878 2.338937 1.357883 2.710279 3.406119 2.556735 4.780207 5.888365 0.000000 4.652755 1.402906 1.346485 3.563820 4.493679 3.431128 2.589962 4.812347 5.911647 2.233522 0.000000 2.805509 2.256942 1.403450 2.498366 2.402663 4.496356 3.698395 5.969681 6.999564 1.441753 2.165452 0.000000 11.085427 6.422659 8.437535 7.253826 9.511135 3.952900 5.131346 2.573810 1.543591 7.248439 7.276766 8.427841 0.000000 1.811854 3.557532 2.602677 2.834063 1.342596 5.642906 4.916808 7.094995 8.055452 2.397935 3.570098 1.412466 9.486796 0.000000 4.004326 3.615410 4.115832 1.362534 1.375672 5.061071 4.439627 6.246345 7.193625 2.264386 4.435778 2.739061 8.471579 2.338728 0.000000 6.877432 2.757841 4.627637 3.303908 5.336015 1.106880 2.173177 2.183542 2.817036 3.198329 3.786403 4.325615 4.253435 5.272314 4.459557 0.000000 7.176436 2.762261 4.319241 4.428351 6.238942 1.108259 2.181547 2.184331 2.806628 3.777558 3.228588 4.577173 4.246552 5.796918 5.621536 1.780880 0.000000 7.082846 2.101398 4.045047 4.058289 6.057189 2.193770 1.105721 2.805504 4.247717 3.370182 2.762231 4.311679 5.265819 5.618769 5.368546 3.097604 2.548361 0.000000 6.760135 2.088747 4.359793 2.773057 5.102841 2.185365 1.104508 2.810841 4.250804 2.689806 3.390019 4.026929 5.274656 5.056639 4.118486 2.514990 3.097450 1.788871 0.000000 8.929059 4.166671 6.419261 4.765541 7.162667 2.182246 2.788375 1.109717 2.179278 4.874304 5.301491 6.202792 2.800632 7.220118 6.048115 2.532037 3.099465 3.132016 2.585498 0.000000 9.161324 4.165125 6.199605 5.599690 7.856534 2.185486 2.786248 1.110496 2.178953 5.269043 4.916338 6.379090 2.798120 7.610401 6.946186 3.100911 2.545400 2.576319 3.142179 1.777936 0.000000 9.591297 5.214397 6.882955 6.417161 8.407762 2.798415 4.231472 2.179236 1.109063 6.110448 5.795140 7.051740 2.181353 8.164662 7.599098 3.141761 2.574530 4.438186 4.782273 3.093500 2.533213 0.000000 9.373263 5.217613 7.083748 5.707349 7.767312 2.797626 4.233970 2.178315 1.108746 5.776509 6.126936 6.895694 2.181341 7.805744 6.791935 2.585833 3.124828 4.782096 4.437612 2.531302 3.092789 1.774656 0.000000 5.527917 2.180697 2.156334 4.560457 5.577839 3.608435 2.895458 4.820461 5.878994 3.270855 1.088671 3.223334 7.169176 4.609269 5.505611 4.206401 3.185205 2.688679 3.841743 5.451920 4.706970 5.627183 6.264479 0.000000 11.767090 7.281222 9.197104 8.049818 10.222643 4.768446 6.071084 3.535798 2.200934 8.059505 8.082935 9.190530 1.105166 10.209766 9.208793 4.940828 4.929865 6.254189 6.261701 3.815977 3.813226 2.525459 2.526890 7.966565 0.000000 11.296713 6.640101 8.787037 7.172202 9.504817 4.279866 5.292898 2.843206 2.198841 7.349933 7.647988 8.632432 1.106203 9.617248 8.362201 4.475171 4.814027 5.490404 5.202663 2.617210 3.163944 3.108398 2.547210 7.646180 1.786131 0.000000 11.478618 6.636002 8.623752 7.751316 10.037400 4.279232 5.288933 2.842136 2.199137 7.615568 7.381705 8.757265 1.106395 9.911691 9.033203 4.819399 4.473488 5.189184 5.499241 3.165225 2.612879 2.548862 3.108599 7.128467 1.786368 1.786423 0.000000 4.816709 4.544213 5.207709 2.100290 2.100746 5.688449 5.162552 6.715758 7.592200 3.261873 5.476539 3.830774 8.775093 3.304691 1.092471 4.989505 6.358084 6.122796 4.669783 6.369928 7.486857 8.107018 7.092662 6.530950 9.482339 8.547085 9.410206 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3943072 0.1995596 0.1848258</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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 7260 NPrTT= 36399 LenC2= 6319 LenP2D= 20782.</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= 184 RedAO= T EigKep= 1.52D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 172 174 174 174 174 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.77065383755</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.77750643896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006852601409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.97335064246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195844203500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.97973311091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006382468450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.02296998981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043236878901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.02589180216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002921812353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.02608470098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000192898819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.02613652435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051823372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.02613882403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002299675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.02614967207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010848046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.02614965052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.02614975341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.02614988826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.02614989215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.02614989236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.02614989238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.02614989239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1067.02614989</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.063040582495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.556520599071e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.400240919805e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 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">-2.38834805e+00 -2.78668986e-01 -4.89957421e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038758561 -0.021712294 0.016777582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005946592 -0.004731908 -0.000173542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004236715 -0.007682310 0.003384294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014886496 -0.010977053 -0.002760930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004872979 0.009388427 -0.003430306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000605103 0.002299058 -0.000175021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002133504 0.002360622 -0.004754065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000415441 0.000352565 0.003232728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000300649 0.000438810 0.001152705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015122985 0.004087581 0.002789523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002242011 0.023333949 -0.004828551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016579248 0.001657531 -0.005506175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005741026 0.001080892 0.003559396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036149320 0.017099243 -0.014923620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012121443 0.000138071 0.004086132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000039222 -0.000078103 -0.002703059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000291039 -0.001685708 -0.001654401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001509302 0.002361820 0.003824619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002488175 -0.007066183 0.005409029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000401894 0.001257994 0.000406425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000438020 -0.002051819 -0.000203429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000554946 -0.001180076 -0.000529488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000879360 0.000571743 -0.000711777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001662051 -0.003078347 -0.000215020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004378640 0.000519589 0.004397158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000660298 0.005580524 -0.003292686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001369350 -0.005253475 -0.004012469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001446734 -0.007031146 0.000854949</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038758561</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008738154</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">-1067.03355314655</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03359327541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040128859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03359262973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000645680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03359364136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001011637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03359369671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03359370687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03359370720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03359370737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03359370737</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">-1067.03359371</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">1.062890299844e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.546952924206e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.395521690459e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 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="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.062890299844D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1727.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-29T02:59:47.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl N N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.088706 -0.157674 -0.035710 -0.004026 0.045735 -0.377758 -0.400532 -0.341338 -0.360025 0.132057 -0.206421 0.101068 -0.704606 -0.317643 -0.358138 0.228664 0.214630 0.223206 0.252751 0.201348 0.192825 0.199696 0.204646 0.275640 0.223615 0.216096 0.213787 0.249398</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">0.74386 1.22398 0.97508 1.00959 1.09848 0.90587 1.78734 1.80020 1.79945 0.22849 0.22718 0.22784 0.72731 0.89431 0.87799 0.65765 0.88357 0.91174 1.15923 0.83096 0.83298 0.70196 0.99629 0.98042 1.10425 0.12062 0.04067 0.38023 1.15987 0.83019 0.89574 0.77676 0.98381 1.01388 0.89304 0.05487 0.15447 0.27098 1.15976 0.83031 0.88994 0.73449 1.07442 0.96397 0.88973 0.17586 -0.00040 0.28756 1.15973 0.83037 0.88744 0.72247 1.06759 0.99388 0.87684 0.15933 -0.02144 0.26321 1.17430 0.81422 0.72619 0.61553 0.86383 0.92804 0.86831 0.05904 0.20492 0.11298 1.17432 0.81422 0.73414 0.66103 0.75329 0.97009 0.91385 0.04208 0.20015 0.12960 1.17431 0.81426 0.72427 0.61596 0.85444 0.91613 0.88287 0.04415 0.18134 0.12777 1.17431 0.81429 0.72440 0.61062 0.85783 0.91788 0.87487 0.05177 0.19347 0.13983 1.17429 0.81409 0.77033 0.26240 0.86883 0.88535 0.83978 0.08021 -0.02724 0.20252 1.17443 0.81417 0.78259 0.43861 0.87562 0.88180 0.80570 0.11772 0.11982 0.20122 1.17427 0.81399 0.76029 0.33641 0.90820 0.86363 0.85089 -0.10172 0.06584 0.19882 1.17426 0.81437 0.72483 0.68590 0.87184 0.91616 0.91308 0.14573 0.22571 0.21977 1.17444 0.81404 0.75057 0.67724 0.83219 0.89695 0.79854 0.07565 0.08082 0.20139 1.17446 0.81423 0.78389 0.47890 0.82060 0.96716 0.76871 0.19547 0.15178 0.20510 0.51169 0.25960 0.51285 0.28031 0.51273 0.26637 0.50903 0.23998 0.51265 0.28926 0.51306 0.29857 0.51387 0.28753 0.51365 0.28280 0.51113 0.21635 0.51087 0.26811 0.51065 0.27657 0.51073 0.27908 0.51359 0.23124</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl N N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.020081 -0.147624 -0.033616 -0.005636 0.060570 -0.367367 -0.392765 -0.335480 -0.359261 0.129455 -0.211683 0.129376 -0.691647 -0.301837 -0.360293 0.228710 0.206843 0.220895 0.250986 0.198087 0.188363 0.198601 0.203547 0.272523 0.221025 0.212787 0.210188 0.255173</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">-2.53495724e+00 -2.31634619e-01 -5.64834422e-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">-6.4432 -0.5888 -1.4357</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6274</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.3973 -97.0085 -96.0564</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7513 -2.5694 2.2218</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.9099 3.4789 4.4310 4.7513 -2.5694 2.2218</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-125.6000 15.8953 -22.4958 -34.3683 -1.9526 -16.9808 -17.2449 1.5399 -14.0136 -3.6359</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6753.3012 -785.5684 -330.9893 -6.9334 -144.0322 121.5924 10.0083 -86.0029 4.8480 -1282.5621 -1133.8799 -199.4029 -7.2211 -37.7280 18.2371</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">-1067.0335937</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.403E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.987E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.8808106,2.5864526,3.294358,3.5324821,-1.9102673,1.6518439</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13Cl1N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.5349572 -0.2316346 -0.5648344</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="4.73905547"
                        y3="-0.53049276"
                        z3="0.94360983">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000062184 0.000064289 -0.000014371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000070649 -0.000043236 0.000024012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017620 -0.000141312 -0.000003212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000086715 -0.000008869 -0.000027218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017668 0.000102099 -0.000007288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004537 -0.000001009 0.000047823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000030061 -0.000014005 -0.000034044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004073 -0.000006862 -0.000048150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008034 -0.000004420 0.000025445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014877 0.000005083 -0.000013021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000682 0.000022143 0.000004001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000149988 0.000205135 0.000044470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024228 0.000001681 -0.000023191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000076376 -0.000209917 0.000014089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000130422 -0.000009489 0.000070832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000734 -0.000003362 -0.000004153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004719 0.000008316 -0.000006469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000704 -0.000007306 -0.000000515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012605 0.000025404 -0.000011162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000427 -0.000006803 0.000000052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003855 0.000008415 0.000005905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005425 0.000005823 -0.000011980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005758 -0.000005444 -0.000014955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012128 0.000003734 0.000011912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000011918 -0.000007255 -0.000027890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003237 -0.000024560 0.000005519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000013435 0.000016979 0.000003295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000021814 0.000024749 -0.000009736</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.07612949"
                        y3="-0.76336238"
                        z3="-0.58806301"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.77988117"
                        y3="-1.93094899"
                        z3="0.12921099"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.840604"
                        y3="1.53474417"
                        z3="-0.5102408"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.1700625"
                        y3="1.57170481"
                        z3="0.23525748"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.41874487"
                        y3="-0.25887225"
                        z3="0.18465259"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4637163"
                        y3="-0.48103262"
                        z3="-1.00928776"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.86219915"
                        y3="0.0305358"
                        z3="-0.28349385"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.83961767"
                        y3="0.24874281"
                        z3="0.89425777"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.91491159"
                        y3="0.18809534"
                        z3="-0.35256101"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.49845854"
                        y3="-2.00497793"
                        z3="-0.27760298"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.06667511"
                        y3="-0.55767205"
                        z3="0.0900715"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.28275074"
                        y3="0.53806022"
                        z3="0.42913848"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.19910822"
                        y3="0.23677618"
                        z3="0.37556444"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.00732894"
                        y3="2.16552952"
                        z3="-0.19821209"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.04503683"
                        y3="0.5883823"
                        z3="0.79102268"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.40944291"
                        y3="-1.15418998"
                        z3="0.83776652"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.81033323"
                        y3="-1.325522"
                        z3="-1.63323675"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.4334667"
                        y3="0.42317432"
                        z3="-1.64287578"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.86745528"
                        y3="0.93010138"
                        z3="-0.93328262"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.2285914"
                        y3="-0.81060342"
                        z3="-0.90914721"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.83259503"
                        y3="-0.64882124"
                        z3="1.5456794"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.47525655"
                        y3="1.08927821"
                        z3="1.51880452"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.06175794"
                        y3="-2.93346798"
                        z3="-0.37387593"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.95961219"
                        y3="0.68842949"
                        z3="1.28974309"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.32419691"
                        y3="1.44993089"
                        z3="-0.19572919"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.68286378"
                        y3="-0.29995933"
                        z3="-0.17231258"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.02988242"
                        y3="3.25303749"
                        z3="-0.29975875"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">211.58679999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13ClN4/c1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)15/h6-7H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,8,6,7,15,11,12,14,10,1,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:28ClNN2N2N2CCCCC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s4;s2s3;s3s10;s9;s1s5s12;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246968</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13ClN4)]</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="4.73906"
                        y3="-0.53049"
                        z3="0.94361"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.07613"
                        y3="-0.76336"
                        z3="-0.58806"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.77988"
                        y3="-1.93095"
                        z3="0.12921"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.8406"
                        y3="1.53474"
                        z3="-0.51024"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.17006"
                        y3="1.57171"
                        z3="0.23526"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.41875"
                        y3="-0.25887"
                        z3="0.18465"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.46372"
                        y3="-0.48103"
                        z3="-1.00929"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.8622"
                        y3="0.03054"
                        z3="-0.28349"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.83962"
                        y3="0.24874"
                        z3="0.89426"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.91491"
                        y3="0.1881"
                        z3="-0.35256"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.49846"
                        y3="-2.00498"
                        z3="-0.2776"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.06668"
                        y3="-0.55767"
                        z3="0.09007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.28275"
                        y3="0.53806"
                        z3="0.42914"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.19911"
                        y3="0.23678"
                        z3="0.37556"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.00733"
                        y3="2.16553"
                        z3="-0.19821"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.04504"
                        y3="0.58838"
                        z3="0.79102"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.40944"
                        y3="-1.15419"
                        z3="0.83777"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.81033"
                        y3="-1.32552"
                        z3="-1.63324"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.43347"
                        y3="0.42317"
                        z3="-1.64288"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.86746"
                        y3="0.9301"
                        z3="-0.93328"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.22859"
                        y3="-0.8106"
                        z3="-0.90915"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.8326"
                        y3="-0.64882"
                        z3="1.54568"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.47526"
                        y3="1.08928"
                        z3="1.51881"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.06176"
                        y3="-2.93347"
                        z3="-0.37388"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.95961"
                        y3="0.68843"
                        z3="1.28974"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.3242"
                        y3="1.44993"
                        z3="-0.19573"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.68286"
                        y3="-0.29996"
                        z3="-0.17231"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.02988"
                        y3="3.25304"
                        z3="-0.29976"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C10H13ClN4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">211.58679999999993</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/C10H13ClN4/c1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)15/h6-7H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,8,6,7,15,11,12,14,10,1,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:28ClNN2N2N2CCCCC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s4;s2s3;s3s10;s9;s1s5s12;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18762.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=000246968-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">000246968</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000230 0.000052 0.089974 0.032348</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">-4.539768e-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">1021.5073443894</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.739055"
                                 y3="-0.530493"
                                 z3="0.94361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.076129"
                                 y3="-0.763362"
                                 z3="-0.588063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.779881"
                                 y3="-1.930949"
                                 z3="0.129211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.840604"
                                 y3="1.534744"
                                 z3="-0.510241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.170063"
                                 y3="1.571705"
                                 z3="0.235257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.418745"
                                 y3="-0.258872"
                                 z3="0.184653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.463716"
                                 y3="-0.481033"
                                 z3="-1.009288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.862199"
                                 y3="0.030536"
                                 z3="-0.283494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.839618"
                                 y3="0.248743"
                                 z3="0.894258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.914912"
                                 y3="0.188095"
                                 z3="-0.352561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.498459"
                                 y3="-2.004978"
                                 z3="-0.277603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.066675"
                                 y3="-0.557672"
                                 z3="0.090072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.282751"
                                 y3="0.53806"
                                 z3="0.429138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.199108"
                                 y3="0.236776"
                                 z3="0.375564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.007329"
                                 y3="2.16553"
                                 z3="-0.198212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.045037"
                                 y3="0.588382"
                                 z3="0.791023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.409443"
                                 y3="-1.15419"
                                 z3="0.837767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.810333"
                                 y3="-1.325522"
                                 z3="-1.633237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.433467"
                                 y3="0.423174"
                                 z3="-1.642876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.867455"
                                 y3="0.930101"
                                 z3="-0.933283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.228591"
                                 y3="-0.810603"
                                 z3="-0.909147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.832595"
                                 y3="-0.648821"
                                 z3="1.545679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.475257"
                                 y3="1.089278"
                                 z3="1.518805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.061758"
                                 y3="-2.933468"
                                 z3="-0.373876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.959612"
                                 y3="0.688429"
                                 z3="1.289743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.324197"
                                 y3="1.449931"
                                 z3="-0.195729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.682864"
                                 y3="-0.299959"
                                 z3="-0.172313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.029882"
                                 y3="3.253037"
                                 z3="-0.299759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H13ClN4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.58679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN4/c1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)15/h6-7H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,8,6,7,15,11,12,14,10,1,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:28ClNN2N2N2CCCCC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s4;s2s3;s3s10;s9;s1s5s12;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.058285 0.000000 3.373608 2.307058 0.000000 4.645084 2.475429 3.647214 0.000000 2.717119 4.082665 3.769939 2.446122 0.000000 7.203048 2.517826 4.519665 3.784613 5.881186 0.000000 6.503124 1.477341 3.730866 3.101983 5.218672 1.544970 0.000000 8.706441 3.880382 5.987555 4.942713 7.217826 1.544823 2.557577 0.000000 9.610443 5.090428 7.011000 5.990938 8.144906 2.573293 3.943701 1.545983 0.000000 4.101280 1.393877 2.338936 1.357884 2.710279 3.406119 2.556735 4.780208 5.888366 0.000000 4.652754 1.402907 1.346484 3.563820 4.493679 3.431129 2.589962 4.812348 5.911648 2.233522 0.000000 2.805509 2.256941 1.403450 2.498366 2.402663 4.496356 3.698395 5.969681 6.999565 1.441753 2.165452 0.000000 11.085427 6.422659 8.437535 7.253826 9.511136 3.952900 5.131347 2.573810 1.543591 7.248440 7.276767 8.427841 0.000000 1.811854 3.557532 2.602677 2.834063 1.342596 5.642906 4.916807 7.094995 8.055452 2.397934 3.570097 1.412465 9.486796 0.000000 4.004326 3.615410 4.115833 1.362535 1.375672 5.061071 4.439628 6.246345 7.193625 2.264387 4.435778 2.739062 8.471579 2.338728 0.000000 6.877432 2.757841 4.627637 3.303909 5.336016 1.106879 2.173178 2.183542 2.817037 3.198330 3.786403 4.325615 4.253435 5.272314 4.459557 0.000000 7.176435 2.762262 4.319241 4.428352 6.238943 1.108259 2.181548 2.184331 2.806628 3.777558 3.228589 4.577173 4.246552 5.796918 5.621536 1.780880 0.000000 7.082845 2.101399 4.045047 4.058289 6.057189 2.193771 1.105720 2.805504 4.247718 3.370182 2.762232 4.311679 5.265819 5.618768 5.368546 3.097604 2.548362 0.000000 6.760134 2.088747 4.359793 2.773058 5.102842 2.185365 1.104509 2.810840 4.250805 2.689806 3.390019 4.026930 5.274656 5.056639 4.118487 2.514990 3.097450 1.788871 0.000000 8.929058 4.166671 6.419260 4.765541 7.162667 2.182246 2.788375 1.109716 2.179279 4.874305 5.301491 6.202792 2.800632 7.220117 6.048116 2.532037 3.099465 3.132016 2.585497 0.000000 9.161323 4.165125 6.199605 5.599689 7.856534 2.185486 2.786248 1.110495 2.178953 5.269042 4.916338 6.379090 2.798119 7.610401 6.946186 3.100910 2.545400 2.576319 3.142178 1.777935 0.000000 9.591297 5.214398 6.882955 6.417161 8.407763 2.798415 4.231472 2.179236 1.109063 6.110448 5.795141 7.051739 2.181353 8.164662 7.599098 3.141760 2.574530 4.438186 4.782272 3.093500 2.533212 0.000000 9.373263 5.217614 7.083749 5.707350 7.767313 2.797626 4.233971 2.178315 1.108746 5.776510 6.126937 6.895694 2.181341 7.805744 6.791935 2.585833 3.124828 4.782097 4.437613 2.531303 3.092789 1.774655 0.000000 5.527917 2.180698 2.156334 4.560457 5.577840 3.608435 2.895457 4.820461 5.878995 3.270855 1.088671 3.223334 7.169177 4.609268 5.505612 4.206401 3.185205 2.688679 3.841743 5.451920 4.706970 5.627183 6.264479 0.000000 11.767089 7.281222 9.197104 8.049817 10.222643 4.768446 6.071084 3.535798 2.200933 8.059505 8.082935 9.190530 1.105166 10.209765 9.208793 4.940828 4.929865 6.254189 6.261700 3.815978 3.813226 2.525459 2.526889 7.966565 0.000000 11.296713 6.640101 8.787037 7.172202 9.504817 4.279866 5.292899 2.843206 2.198840 7.349934 7.647989 8.632432 1.106203 9.617248 8.362201 4.475171 4.814027 5.490404 5.202663 2.617210 3.163944 3.108398 2.547210 7.646180 1.786131 0.000000 11.478618 6.636003 8.623752 7.751316 10.037401 4.279232 5.288934 2.842136 2.199137 7.615569 7.381705 8.757265 1.106395 9.911691 9.033203 4.819399 4.473488 5.189185 5.499240 3.165225 2.612879 2.548862 3.108599 7.128467 1.786367 1.786422 0.000000 4.816709 4.544212 5.207708 2.100289 2.100746 5.688448 5.162551 6.715757 7.592199 3.261873 5.476538 3.830773 8.775093 3.304691 1.092471 4.989505 6.358083 6.122795 4.669783 6.369927 7.486856 8.107017 7.092663 6.530949 9.482338 8.547084 9.410205 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13ClN4</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="4.63494"
                                 y3="-0.392782"
                                 z3="0.713884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.219086"
                                 y3="-0.728501"
                                 z3="-0.668855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.684636"
                                 y3="-1.856768"
                                 z3="-0.016648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.646783"
                                 y3="1.589693"
                                 z3="-0.605663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.996907"
                                 y3="1.676407"
                                 z3="0.067326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.547392"
                                 y3="-0.282307"
                                 z3="0.17929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.625236"
                                 y3="-0.476016"
                                 z3="-1.045061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.010993"
                                 y3="-0.023784"
                                 z3="-0.242036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.955937"
                                 y3="0.165542"
                                 z3="0.966806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.75678"
                                 y3="0.244295"
                                 z3="-0.458507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.393178"
                                 y3="-1.958169"
                                 z3="-0.383901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.938559"
                                 y3="-0.477052"
                                 z3="-0.056379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.41912"
                                 y3="0.423966"
                                 z3="0.548495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.060864"
                                 y3="0.341775"
                                 z3="0.198594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.807929"
                                 y3="2.245553"
                                 z3="-0.32622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.174443"
                                 y3="0.5701"
                                 z3="0.778868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.49723"
                                 y3="-1.180639"
                                 z3="0.826378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.971726"
                                 y3="-1.32494"
                                 z3="-1.663033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.635471"
                                 y3="0.43201"
                                 z3="-1.673808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.057106"
                                 y3="0.878869"
                                 z3="-0.885901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.377373"
                                 y3="-0.869806"
                                 z3="-0.861077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.908053"
                                 y3="-0.735078"
                                 z3="1.612259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.591607"
                                 y3="1.01092"
                                 z3="1.584801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.148369"
                                 y3="-2.898808"
                                 z3="-0.468334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.072071"
                                 y3="0.554095"
                                 z3="1.430603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.5009"
                                 y3="1.337954"
                                 z3="-0.069262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.818513"
                                 y3="-0.419844"
                                 z3="-0.04529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.802404"
                                 y3="3.333817"
                                 z3="-0.421846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H13ClN4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.58679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN4/c1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)15/h6-7H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,8,6,7,15,11,12,14,10,1,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:28ClNN2N2N2CCCCC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s8;s2s4;s2s3;s3s10;s9;s1s5s12;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3943070 0.1995596 0.1848258</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= 7260 NPrTT= 36399 LenC2= 6319 LenP2D= 20782.</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= 184 RedAO= T EigKep= 1.52D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 172 174 174 174 174 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.79059736529</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.78421198743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006385377859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.98014886628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195936878847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.99181469199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011665825710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03113833178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039323639794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03319324570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002054913916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03336893179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175686091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03341879030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049858512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03342257331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003783003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03356369101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141117701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03356343991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000251095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03356385725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000417339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03356395072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03356396507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03356396559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03356396568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.03356396570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1067.03356397</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.062890411817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.546953115340e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.395521795168e+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=148137116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122686 IEndB=      122686 NGot=   939524096 MDV=   794552701</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552701 LenY=   794518404</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 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=148022836.</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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 3.38D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 1.75D+02 2.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 1.13D+00 2.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 1.49D-03 5.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 3.00D-07 4.75D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 1.88D-11 3.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 2.64D-15 8.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 402 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 143.92 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">198.645 4.607 145.278 17.962 -3.155 87.830</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">333.804 9.207 310.776 54.899 -12.096 145.950</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">PT1298.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-29T03:05:22.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-100.70807 -14.08867 -14.03356 -14.02671 -14.02216 -10.01646 -10.00000 -9.99132 -9.98575 -9.96694 -9.96655 -9.91754 -9.90944 -9.90393 -9.89106 -9.18688 -7.01279 -6.99951 -6.99790 -0.97962 -0.92673 -0.86492 -0.83719 -0.77658 -0.74627 -0.72117 -0.70096 -0.64517 -0.62510 -0.61469 -0.57574 -0.54503 -0.53332 -0.51451 -0.49924 -0.46109 -0.44542 -0.44354 -0.43193 -0.41478 -0.40129 -0.39828 -0.38926 -0.38186 -0.36564 -0.35525 -0.33931 -0.33505 -0.31488 -0.30824 -0.30090 -0.29283 -0.28033 -0.27645 -0.27060 -0.25853 -0.24810 -0.23811 -0.22296</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.09672 -0.06498 -0.02940 -0.01702 0.05978 0.06613 0.07185 0.07399 0.08496 0.08930 0.10701 0.11607 0.12158 0.12816 0.13294 0.14341 0.15333 0.15577 0.16134 0.16751 0.16995 0.17402 0.18728 0.20125 0.20844 0.21220 0.21608 0.22547 0.23376 0.23932 0.24548 0.25261 0.26368 0.26759 0.26888 0.27777 0.28644 0.28988 0.30325 0.30918 0.31371 0.32248 0.33025 0.33701 0.34661 0.36079 0.37388 0.37874 0.39238 0.40396 0.41329 0.41768 0.43214 0.43708 0.45327 0.47562 0.47881 0.49296 0.49868 0.52877 0.53711 0.54289 0.56519 0.57212 0.60415 0.61026 0.64660 0.65139 0.66377 0.66576 0.68493 0.71346 0.71711 0.73480 0.76335 0.79885 0.81407 0.83537 0.83561 0.86431 0.88693 0.90980 0.91921 0.94231 0.96917 0.98362 0.99155 1.00518 1.05221 1.06413 1.07270 1.08900 1.10705 1.12867 1.13373 1.15338 1.16324 1.18227 1.19655 1.23979 1.29739 1.36344 1.40244 1.42471 1.46388 1.51082 5.87383 5.89752 5.90874 8.83148 22.32642 22.42845 22.47071 22.47602 22.52923 22.55460 22.60206 22.64438 22.65563 22.67111 31.45196 31.48872 31.50234 31.53342 217.73541</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl N N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.020076 -0.147608 -0.033605 -0.005624 0.060577 -0.367342 -0.392711 -0.335459 -0.359243 0.129444 -0.211716 0.129380 -0.691688 -0.301840 -0.360311 0.228692 0.206833 0.220873 0.250976 0.198076 0.188351 0.198596 0.203539 0.272528 0.221038 0.212796 0.210194 0.255177</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.020076 -0.147608 -0.033605 -0.005624 0.060577 0.068183 0.079139 0.050968 0.042892 0.129444 0.060812 0.129380 -0.047660 -0.301840 -0.105135</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">-2.54534301e+00 -2.87033991e-01 -4.87225914e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.98645236e+02 4.60659913e+00 1.45278149e+02 1.79620493e+01 -3.15481737e+00 8.78303222e+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">-8.8019 -7.7611 0.0015 0.0019 0.0021 2.6101 10.8806 33.0557 43.3848</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">10.2878 32.9468 43.3777 86.7683 102.1860 121.4116 153.8940 180.2119 209.5481 238.6276 240.6392 265.1923 311.9204 347.6879 377.4592 450.6847 529.6956 545.4811 564.0768 626.3486 645.2458 652.5711 729.1066 731.5659 756.0920 790.7590 804.3326 838.0021 846.1547 894.2817 902.6833 914.8232 959.6653 1008.8460 1046.5769 1070.6423 1075.9403 1103.4673 1117.9618 1147.4610 1183.5642 1194.9547 1227.1927 1249.8527 1263.9487 1286.8662 1288.1773 1291.8445 1304.1859 1317.1449 1343.3097 1355.1044 1363.1201 1367.9548 1393.5245 1399.9119 1441.5482 1466.1295 1467.3221 1473.7434 1479.5126 1481.7476 1489.3681 1505.0805 1565.8133 2956.2671 2970.5801 2975.0551 2983.1580 2998.1821 3011.4048 3024.6896 3045.7522 3071.2762 3075.9253 3080.9668 3186.0869 3228.6124</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">4.0378 6.7261 1.8723 2.2402 5.7456 1.8988 4.9032 6.5019 5.4913 1.1089 4.1194 4.3730 4.9763 3.3461 16.2451 3.4037 4.6982 5.6500 7.9181 6.9832 5.0529 6.6175 1.2218 3.3776 1.1697 6.6475 10.9023 1.2571 1.5349 2.7361 3.2862 1.4338 1.2297 3.6161 3.2278 2.2629 2.4313 5.6036 2.4489 4.3876 2.5991 1.8153 1.7154 1.2800 1.6030 1.1268 4.3593 1.3271 3.6601 1.3729 1.8452 1.6047 2.1395 2.0466 1.2145 1.9348 2.2158 1.0709 1.2683 1.2091 1.0454 1.0965 1.0935 7.1312 9.6901 1.0591 1.0594 1.0363 1.0612 1.0969 1.0608 1.1015 1.1027 1.1008 1.0993 1.1056 1.0929 1.0986</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0003 0.0043 0.0021 0.0099 0.0353 0.0165 0.0684 0.1244 0.1421 0.0372 0.1405 0.1812 0.2853 0.2383 1.3637 0.4073 0.7767 0.9905 1.4844 1.6141 1.2395 1.6603 0.3827 1.0650 0.3940 2.4490 4.1557 0.5201 0.6475 1.2892 1.5777 0.7070 0.6672 2.1684 2.0831 1.5283 1.6583 4.0201 1.8033 3.4037 2.1451 1.5272 1.5221 1.1781 1.5088 1.0995 4.2620 1.3049 3.6679 1.4033 1.9617 1.7362 2.3422 2.2564 1.3895 2.2340 2.7129 1.3563 1.6088 1.5473 1.3483 1.4185 1.4291 9.5177 13.9978 5.4537 5.5082 5.4042 5.5640 5.8094 5.6680 5.9376 6.0267 6.1178 6.1282 6.1834 6.5363 6.7470</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.4297 0.1680 0.0908 0.0350 0.6534 0.0647 0.0933 1.4699 1.6857 0.0130 1.3415 0.5838 0.1668 0.9231 8.4282 2.1510 6.8971 8.3956 6.1206 4.9546 16.2585 7.5476 11.4843 18.9086 0.3289 5.0652 27.6283 4.3966 14.1546 30.5894 57.9054 12.7585 1.6149 4.7061 3.8822 10.6794 0.9470 30.0712 9.6446 54.6817 0.0736 41.1154 44.2139 5.5256 5.7725 2.6261 48.3825 6.6608 68.1852 7.3889 42.9619 0.0330 9.3183 1.4095 12.3701 58.7076 64.5786 0.1175 34.1509 17.8081 12.5775 15.7661 28.4162 105.9594 87.8502 13.1086 40.5762 37.3674 30.7485 2.6736 39.9088 11.6497 27.0190 67.6130 47.7190 30.0243 9.2895 0.1561</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.01 0.08 -0.01 0.02 -0.11 -0.04 0.07 -0.04 -0.09 -0.11 -0.07 0.08 -0.11 0.02 0.09 0.05 0.03 -0.02 0.00 -0.17 -0.03 0.04 -0.01 -0.01 0.09 0.18 0.00 -0.04 -0.07 0.01 0.08 -0.09 -0.10 0.00 -0.03 -0.02 0.08 0.15 0.02 -0.04 0.02 0.02 -0.14 -0.02 0.11 0.09 0.11 -0.16 0.06 0.12 0.11 -0.02 -0.26 0.12 -0.03 -0.26 -0.17 0.03 -0.10 -0.13 0.00 -0.09 0.13 0.09 0.26 0.12 0.13 0.25 -0.12 0.13 -0.12 -0.14 0.11 0.28 0.03 0.08 0.08 -0.09 0.04 0.09 0.14 -0.20 -0.02 0.16 -0.11 0.01 0.24 0.01 0.01 -0.18 -0.04 0.01 -0.04 0.03 0.00 -0.19 -0.02 0.00 -0.01 0.06 -0.04 -0.09 0.00 0.02 -0.14 0.04 0.01 0.03 0.14 -0.06 0.12 0.01 0.00 -0.15 -0.02 0.01 -0.12 -0.02 0.00 -0.06 0.11 0.01 0.27 -0.05 0.00 0.03 0.01 0.00 -0.13 0.11 -0.08 -0.06 0.09 -0.08 -0.15 -0.02 0.05 -0.17 -0.01 0.05 -0.10 0.00 0.06 0.10 -0.03 0.06 0.00 0.17 -0.11 0.05 0.22 -0.12 0.16 -0.02 0.01 -0.12 0.19 -0.04 0.34 0.08 0.07 0.35 0.04 0.07 0.24 0.03 0.00 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