<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264761</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-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="3.91734"
                        y3="3.85483"
                        z3="0.86695"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.61534"
                        y3="-1.58698"
                        z3="0.48479"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.18588"
                        y3="0.20426"
                        z3="-0.69777"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.5347"
                        y3="0.24734"
                        z3="-0.01805"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.33744"
                        y3="1.56466"
                        z3="-0.27537"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.02011"
                        y3="-1.81912"
                        z3="-0.34297"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.4001"
                        y3="-1.99553"
                        z3="-0.05392"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.99197"
                        y3="-0.43822"
                        z3="-0.42518"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7264"
                        y3="0.21349"
                        z3="-0.28136"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.4373"
                        y3="-0.62512"
                        z3="-0.11085"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.32167"
                        y3="1.67899"
                        z3="-0.59931"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.45284"
                        y3="-0.57545"
                        z3="-0.75468"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.92654"
                        y3="-0.08324"
                        z3="0.13509"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.98679"
                        y3="1.57453"
                        z3="-0.12265"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.40715"
                        y3="2.14254"
                        z3="0.85805"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.96746"
                        y3="-0.91587"
                        z3="0.64692"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.88963"
                        y3="0.82263"
                        z3="-0.34011"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.30358"
                        y3="-1.28186"
                        z3="0.75944"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.25122"
                        y3="0.5274"
                        z3="-0.17474"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.84995"
                        y3="-2.51065"
                        z3="-0.17819"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.66374"
                        y3="-1.56212"
                        z3="0.91046"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.63463"
                        y3="-0.66798"
                        z3="0.45505"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.27831"
                        y3="1.4869"
                        z3="-0.6792"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.23072"
                        y3="1.98911"
                        z3="-1.1672"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.45762"
                        y3="2.17598"
                        z3="-1.11157"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.2800"
                        y3="-1.51833"
                        z3="-1.33478"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.20739"
                        y3="0.01322"
                        z3="-1.3256"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.61595"
                        y3="2.45363"
                        z3="-0.0643"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.42238"
                        y3="2.07773"
                        z3="1.36495"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.14792"
                        y3="1.56168"
                        z3="1.44308"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.02172"
                        y3="-0.02593"
                        z3="1.30501"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.3310"
                        y3="-1.68141"
                        z3="1.13733"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.59738"
                        y3="1.73787"
                        z3="-0.84871"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.55301"
                        y3="-1.99537"
                        z3="1.10902"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.94515"
                        y3="-3.61017"
                        z3="-0.13561"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.96681"
                        y3="-2.49329"
                        z3="1.39179"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.68934"
                        y3="-0.90186"
                        z3="0.58454"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.22156"
                        y3="1.59098"
                        z3="-1.77332"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.30471"
                        y3="1.17691"
                        z3="-0.44117"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.13962"
                        y3="2.48997"
                        z3="-0.25047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C16H17Cl2N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">333.1106999999998</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/C16H17Cl2N5/c1-12-3-2-4-13(9-12)23-11-21-14-15(19-10-20-16(14)23)22(7-5-17)8-6-18/h2-4,9-11H,5-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,15,16,11,12,17,20,14,19,13,9,8,10,1,2,6,7,5,3,4/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2/rA:40ClClNNN2N2N2C3C3C3CCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s4s7s9;s3;s3;s4;s4s5;s1s11;s2s12;s13;s13;s17;s6s7;s18;s19s21;s19;s11;s11;s12;s12;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;s23;s23;/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-23376.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=000264761.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000264761</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">15 16 8 11 12 10 13 14 9 14 8 20 10 20 9 10 15 24 25 16 26 27 17 18 28 29 30 31 32 19 33 21 34 22 23 35 22 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.7867 1.7867 1.3829 1.4842 1.4888 1.405 1.4387 1.4397 1.4061 1.333 1.3836 1.3692 1.3721 1.3577 1.4308 1.4445 1.5317 1.1158 1.1207 1.5314 1.1204 1.1144 1.405 1.4031 1.0826 1.1095 1.1083 1.1082 1.1098 1.403 1.0871 1.3969 1.093 1.4045 1.4933 1.1045 1.3963 1.0912 1.0881 1.1005 1.0983 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">8 8 11 10 10 13 9 8 10 3 3 6 5 5 8 4 4 7 3 3 3 15 15 24 3 3 3 16 16 26 4 4 17 4 4 5 1 1 1 11 11 29 2 2 2 12 12 31 13 13 19 13 13 21 17 17 22 6 6 7 18 18 22 19 19 21 19 19 19 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">11 12 12 13 14 14 14 20 20 6 9 9 8 10 10 7 9 9 15 24 25 24 25 25 16 26 27 26 27 27 17 18 18 5 28 28 11 29 30 29 30 30 12 31 32 31 32 32 19 33 33 21 34 34 22 23 23 7 35 35 22 36 36 21 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">121.8376 119.9283 116.427 128.313 105.6874 125.9966 106.4035 119.5936 113.584 117.2467 124.8783 117.8147 133.0658 109.5447 117.3885 129.6892 106.053 124.2571 111.6491 108.4769 109.8622 110.7733 110.1034 105.7978 111.5564 109.2231 108.6118 109.7934 111.0253 106.4835 118.6201 120.2392 121.1377 112.3072 121.5664 126.121 108.1016 107.8883 107.9856 111.5618 112.3904 108.7518 108.0824 108.0824 108.0556 112.4244 111.4113 108.6397 119.3214 121.1175 119.5518 118.7605 121.0275 120.2046 119.7941 119.5023 120.7027 127.3197 115.7075 116.9712 120.885 119.2979 119.8171 120.0977 120.0621 119.8394 111.1701 112.8425 111.5708 106.8787 107.1482 106.908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 13 13 14 14 10 10 14 14 10 10 13 13 14 14 9 9 20 20 8 8 20 20 10 10 3 3 6 6 5 5 8 8 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 18 18 4 4 17 17 13 13 33 33 13 13 34 34 17 17 23 23 17 17 17 22 22 22 18 18 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 9 9 14 14 8 8 20 20 10 10 20 20 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">6 9 6 9 15 24 25 15 24 25 16 26 27 16 26 27 7 9 7 9 17 18 17 18 5 28 5 28 8 10 4 28 3 9 7 35 4 9 6 35 5 10 5 10 4 7 4 7 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 19 33 19 33 21 34 21 34 22 23 22 23 22 36 22 36 21 37 21 37 38 39 40 38 39 40 19 37 19 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-170.2272 12.6689 -6.0844 176.8117 75.8236 -161.8353 -46.6274 -88.8429 33.4982 148.7061 -77.3239 44.2329 159.9865 87.6524 -150.7908 -35.0372 -1.4576 178.8253 179.1509 -0.5662 -153.5135 27.1089 25.7624 -153.6152 0.2894 -178.9098 -179.1205 1.6803 179.1087 -0.4965 0.1295 179.2848 -174.9807 2.3332 -1.3458 179.1266 -179.8683 -0.1972 0.2117 179.7341 -4.7691 174.8119 178.142 -2.277 0.6736 -179.063 -179.0016 1.2618 167.9653 -73.5684 48.8865 46.9513 165.4176 -72.1275 -69.7221 48.7442 171.1992 -170.1425 -50.936 71.2866 68.6318 -172.1616 -49.9391 -48.8454 70.3611 -167.4163 -178.7498 2.3681 0.622 -178.2602 179.0118 -1.9772 -0.3498 178.6611 -0.3176 -179.9542 178.5823 -1.0544 -0.2282 179.7996 -179.2476 0.7803 -0.2479 -179.9285 179.3843 -0.2963 63.2755 -176.6589 -56.2689 -116.3577 3.7078 124.0978 0.5273 -179.7914 -179.5007 0.1806</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">220</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 16290 NPrTT= 81535 LenC2= 13161 LenP2D= 40715.</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= 280 RedAO= T EigKep= 7.09D-04 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 220</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="114">0.00118 0.00343 0.00363 0.00588 0.00703 0.00906 0.01118 0.01323 0.01554 0.01612 0.01647 0.01673 0.01720 0.01783 0.01834 0.02008 0.02038 0.02042 0.02052 0.02082 0.02092 0.02114 0.02122 0.02135 0.02214 0.03186 0.04323 0.04770 0.04874 0.05227 0.05419 0.05490 0.05581 0.05854 0.05952 0.07193 0.07236 0.09045 0.09222 0.12679 0.12907 0.15373 0.15640 0.15971 0.15997 0.15999 0.15999 0.16000 0.16000 0.16004 0.16012 0.16103 0.16177 0.16458 0.17840 0.21987 0.22279 0.22403 0.22674 0.23143 0.23361 0.23561 0.23609 0.24833 0.24942 0.24974 0.25002 0.25020 0.25137 0.25249 0.26284 0.26973 0.27608 0.29294 0.29585 0.31518 0.31633 0.32113 0.32280 0.32649 0.32742 0.32812 0.33034 0.33160 0.33321 0.33469 0.33655 0.33809 0.33934 0.34474 0.34537 0.34699 0.35059 0.35182 0.35668 0.37050 0.38393 0.38718 0.39810 0.41348 0.41579 0.41941 0.44038 0.44980 0.45112 0.45977 0.46183 0.46808 0.49235 0.49862 0.50578 0.51861 0.52369 0.56072</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.85231583D-08.</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">0.00137703 0.00000111 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000051 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="210">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="210">3.56818 3.57050 2.61520 2.80152 2.80618 2.66367 2.72201 2.66189 2.66773 2.53162 2.60798 2.57637 2.57798 2.57787 2.70873 2.70093 2.90908 2.08551 2.08141 2.90590 2.08311 2.08506 2.67444 2.67625 2.05288 2.07618 2.07909 2.07882 2.07535 2.67659 2.07182 2.66308 2.06320 2.67839 2.87096 2.06730 2.67075 2.06979 2.07108 2.09058 2.08444 2.08981 2.13223 2.07419 2.07626 2.23911 1.84662 2.19745 1.82542 2.08430 1.95323 2.04404 2.18235 2.05678 2.32130 1.92681 2.03494 2.23710 1.84266 2.20342 1.95400 1.88792 1.91956 1.91438 1.89033 1.89699 1.94964 1.90531 1.88761 1.89542 1.92080 1.90463 2.08179 2.09872 2.10265 1.98303 2.12979 2.16948 1.89516 1.84484 1.84275 1.94568 1.97416 1.95260 1.89735 1.84183 1.85084 1.97404 1.94285 1.94907 2.10775 2.09858 2.07657 2.07249 2.09325 2.11713 2.06855 2.09923 2.11528 2.23338 2.02139 2.02841 2.11093 2.08063 2.09162 2.10370 2.08554 2.09390 1.94182 1.94285 1.94563 1.87911 1.87019 1.88086 3.10385 -0.03382 -0.00336 -3.14103 1.51512 -2.65675 -0.58735 -1.66090 0.45042 2.51982 -1.38819 0.70829 2.77862 1.78666 -2.40004 -0.32971 -0.02772 3.11734 3.11858 -0.01955 -2.69340 0.45540 0.44260 -2.69178 0.01336 -3.08487 -3.12368 0.06128 -3.13553 -0.01216 -0.00083 3.09626 -3.11068 0.02728 -0.01440 3.13201 -3.13289 0.00457 -0.00209 3.13467 -0.04746 3.11324 3.09808 -0.02440 0.02021 -3.11801 -3.13629 0.00868 3.03261 -1.22515 0.99325 0.93669 2.96211 -1.10268 -1.13118 0.89425 3.11264 -3.09254 -1.05296 1.15821 1.08837 3.12795 -0.94406 -0.99552 1.04406 -3.02795 -3.10825 0.05953 0.02612 -3.08929 3.11901 -0.04921 -0.01528 3.09967 -0.01601 -3.14064 3.09973 -0.02490 -0.00507 3.13996 -3.11965 0.02538 -0.00434 -3.13635 3.12013 -0.01189 1.08141 -3.10584 -1.00509 -2.04276 0.05318 2.15392 0.01499 -3.13623 -3.13006 0.00191</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="210">3.56801 3.57018 2.61515 2.80138 2.80605 2.66376 2.72201 2.66189 2.66779 2.53164 2.60799 2.57635 2.57803 2.57790 2.70867 2.70088 2.90919 2.08549 2.08144 2.90601 2.08310 2.08509 2.67443 2.67629 2.05286 2.07618 2.07912 2.07884 2.07536 2.67657 2.07181 2.66304 2.06321 2.67837 2.87097 2.06731 2.67073 2.06979 2.07107 2.09054 2.08441 2.08980 2.13213 2.07429 2.07631 2.23918 1.84658 2.19742 1.82532 2.08428 1.95325 2.04411 2.18223 2.05683 2.32122 1.92689 2.03495 2.23715 1.84264 2.20339 1.95396 1.88797 1.91969 1.91428 1.89025 1.89703 1.94971 1.90533 1.88769 1.89533 1.92072 1.90462 2.08180 2.09877 2.10260 1.98312 2.12988 2.16926 1.89509 1.84492 1.84275 1.94573 1.97416 1.95254 1.89735 1.84192 1.85091 1.97390 1.94286 1.94906 2.10776 2.09866 2.07647 2.07251 2.09318 2.11719 2.06859 2.09921 2.11526 2.23336 2.02143 2.02839 2.11096 2.08062 2.09160 2.10366 2.08558 2.09391 1.94183 1.94282 1.94556 1.87917 1.87022 1.88085 3.10521 -0.03213 -0.00350 -3.14084 1.51408 -2.65791 -0.58836 -1.66043 0.45076 2.52032 -1.38816 0.70827 2.77866 1.78525 -2.40151 -0.33112 -0.02732 3.11804 3.11920 -0.01862 -2.69468 0.45403 0.44106 -2.69342 0.01206 -3.08515 -3.12475 0.06122 -3.13596 -0.01257 0.00022 3.09627 -3.11048 0.02718 -0.01452 3.13227 -3.13270 0.00440 -0.00183 3.13455 -0.04759 3.11308 3.09828 -0.02424 0.01986 -3.11806 -3.13662 0.00865 3.03303 -1.22465 0.99370 0.93714 2.96265 -1.10219 -1.13068 0.89483 3.11318 -3.09238 -1.05278 1.15828 1.08852 3.12812 -0.94401 -0.99527 1.04434 -3.02780 -3.10828 0.05949 0.02618 -3.08923 3.11904 -0.04922 -0.01535 3.09957 -0.01604 -3.14081 3.09971 -0.02506 -0.00503 3.13995 -3.11957 0.02541 -0.00434 -3.13637 3.12027 -0.01176 1.07952 -3.10766 -1.00698 -2.04479 0.05121 2.15189 0.01498 -3.13621 -3.13002 0.00197</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">0.000048 0.000012 0.008661 0.001377</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">-3.166592e-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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">15 16 8 11 12 10 13 14 9 14 8 20 10 20 9 10 15 24 25 16 26 27 17 18 28 29 30 31 32 19 33 21 34 22 23 35 22 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.8882 1.8894 1.3839 1.4825 1.485 1.4096 1.4404 1.4086 1.4117 1.3397 1.3801 1.3634 1.3642 1.3641 1.4334 1.4293 1.5394 1.1036 1.1014 1.5377 1.1023 1.1034 1.4153 1.4162 1.0863 1.0987 1.1002 1.1001 1.0982 1.4164 1.0964 1.4092 1.0918 1.4173 1.5192 1.094 1.4133 1.0953 1.096 1.1063 1.103 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">8 8 11 10 10 13 9 8 10 3 3 6 5 5 8 4 4 7 3 3 3 15 15 24 3 3 3 16 16 26 4 4 17 4 4 5 1 1 1 11 11 29 2 2 2 12 12 31 13 13 19 13 13 21 17 17 22 6 6 7 18 18 22 19 19 21 19 19 19 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">11 12 12 13 14 14 14 20 20 6 9 9 8 10 10 7 9 9 15 24 25 24 25 25 16 26 27 26 27 27 17 18 18 5 28 28 11 29 30 29 30 30 12 31 32 31 32 32 19 33 33 21 34 34 22 23 23 7 35 35 22 36 36 21 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">122.168 118.8424 118.9608 128.2914 105.8033 125.9047 104.5887 119.4215 111.912 117.115 125.0395 117.8451 133.0009 110.3981 116.5937 128.1766 105.5767 126.2464 111.956 108.1701 109.9824 109.6859 108.3081 108.6894 111.7062 109.1665 108.1523 108.5995 110.0536 109.127 119.2779 120.248 120.4729 113.6195 122.028 124.3019 108.5844 105.7016 105.5818 111.4793 113.1111 111.8757 108.71 105.5292 106.0456 113.1043 111.317 111.6738 120.7653 120.2395 118.9785 118.7449 119.9346 121.3025 118.5193 120.277 121.1964 127.9633 115.817 116.2192 120.9475 119.2115 119.8408 120.5332 119.4928 119.9717 111.2582 111.3169 111.4764 107.665 107.1539 107.7652</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 13 13 14 14 10 10 14 14 10 10 13 13 14 14 9 9 20 20 8 8 20 20 10 10 3 3 6 6 5 5 8 8 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 18 18 4 4 17 17 13 13 33 33 13 13 34 34 17 17 23 23 17 17 17 22 22 22 18 18 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 9 9 14 14 8 8 20 20 10 10 20 20 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">6 9 6 9 15 24 25 15 24 25 16 26 27 16 26 27 7 9 7 9 17 18 17 18 5 28 5 28 8 10 4 28 3 9 7 35 4 9 6 35 5 10 5 10 4 7 4 7 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 19 33 19 33 21 34 21 34 22 23 22 23 22 36 22 36 21 37 21 37 38 39 40 38 39 40 19 37 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">177.8376 -1.9375 -0.1924 -179.9675 86.8099 -152.2208 -33.6528 -95.1623 25.807 144.375 -79.5375 40.5818 159.2032 102.3683 -137.5123 -18.891 -1.588 178.6103 178.6815 -1.1203 -154.3206 26.0923 25.3593 -154.2278 0.7653 -176.7503 -178.9736 3.5108 -179.6524 -0.6968 -0.0478 177.4024 -178.2287 1.5631 -0.8248 179.4512 -179.5016 0.2616 -0.1196 179.6035 -2.7194 178.3753 177.507 -1.3983 1.1579 -178.6488 -179.6962 0.497 173.7559 -70.1956 56.9088 53.6681 169.7165 -63.179 -64.8119 51.2365 178.3409 -177.1896 -60.3302 66.3605 62.3591 179.2185 -54.0908 -57.0391 59.8203 -173.489 -178.0896 3.4106 1.4966 -177.0032 178.7064 -2.8197 -0.8758 177.5981 -0.9171 -179.9452 177.6013 -1.4268 -0.2907 179.9063 -178.7428 1.4542 -0.2488 -179.6999 178.77 -0.681 61.9603 -177.9514 -57.5875 -117.0414 3.0468 123.4108 0.859 -179.6926 -179.3392</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.91734"
                                 y3="3.854826"
                                 z3="0.866948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.61534"
                                 y3="-1.586975"
                                 z3="0.484785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.185879"
                                 y3="0.204263"
                                 z3="-0.697774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.534702"
                                 y3="0.247336"
                                 z3="-0.018045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.337443"
                                 y3="1.564664"
                                 z3="-0.275371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.020105"
                                 y3="-1.81912"
                                 z3="-0.342972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.400104"
                                 y3="-1.995525"
                                 z3="-0.053918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.991972"
                                 y3="-0.438223"
                                 z3="-0.425178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.726397"
                                 y3="0.21349"
                                 z3="-0.28136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.437297"
                                 y3="-0.625119"
                                 z3="-0.110845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.321672"
                                 y3="1.678992"
                                 z3="-0.599313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.45284"
                                 y3="-0.575452"
                                 z3="-0.754684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.926541"
                                 y3="-0.083237"
                                 z3="0.135088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.986786"
                                 y3="1.574532"
                                 z3="-0.122647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.407146"
                                 y3="2.142539"
                                 z3="0.858053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.967461"
                                 y3="-0.915867"
                                 z3="0.646915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.889631"
                                 y3="0.822633"
                                 z3="-0.340108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.303585"
                                 y3="-1.281857"
                                 z3="0.759441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.251223"
                                 y3="0.527401"
                                 z3="-0.174736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.849945"
                                 y3="-2.510645"
                                 z3="-0.178188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.663737"
                                 y3="-1.562116"
                                 z3="0.910461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.634632"
                                 y3="-0.667975"
                                 z3="0.455045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.278311"
                                 y3="1.4869"
                                 z3="-0.679196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.230716"
                                 y3="1.989107"
                                 z3="-1.167197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.457615"
                                 y3="2.175983"
                                 z3="-1.111569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.2800"
                                 y3="-1.518325"
                                 z3="-1.334778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.207393"
                                 y3="0.013219"
                                 z3="-1.325599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.615949"
                                 y3="2.45363"
                                 z3="-0.0643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.422376"
                                 y3="2.077731"
                                 z3="1.364954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.147918"
                                 y3="1.561678"
                                 z3="1.443076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.021717"
                                 y3="-0.025931"
                                 z3="1.305011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.331001"
                                 y3="-1.681409"
                                 z3="1.137333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.597382"
                                 y3="1.737874"
                                 z3="-0.84871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.553009"
                                 y3="-1.995367"
                                 z3="1.109024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.945152"
                                 y3="-3.610167"
                                 z3="-0.135612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.966814"
                                 y3="-2.493285"
                                 z3="1.39179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.689339"
                                 y3="-0.901855"
                                 z3="0.584539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.221557"
                                 y3="1.590977"
                                 z3="-1.77332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.304707"
                                 y3="1.176907"
                                 z3="-0.441173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.139623"
                                 y3="2.489968"
                                 z3="-0.25047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H17Cl2N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">333.1106999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17Cl2N5/c1-12-3-2-4-13(9-12)23-11-21-14-15(19-10-20-16(14)23)22(7-5-17)8-6-18/h2-4,9-11H,5-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,15,16,11,12,17,20,14,19,13,9,8,10,1,2,6,7,5,3,4/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2/rA:40ClClNNN2N2N2C3C3C3CCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s4s7s9;s3;s3;s4;s4s5;s1s11;s2s12;s13;s13;s17;s6s7;s18;s19s21;s19;s11;s11;s12;s12;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4138387 0.0944668 0.0796584</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                        <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">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  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="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="280">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="280">0.74381 1.22406 0.97373 1.01202 1.08199 0.92113 1.80150 1.78427 1.80284 0.22753 0.22864 0.22746 0.90654 0.69048 0.92288 0.92611 0.55663 0.97320 0.74381 1.22406 0.97375 1.01195 1.08177 0.92191 1.78565 1.80039 1.80258 0.22856 0.22762 0.22747 0.70774 0.89249 0.91971 0.58947 0.90279 0.96621 1.15918 0.83105 0.81653 0.73142 0.94831 0.94878 1.17521 0.05269 0.05499 0.41805 1.15922 0.83097 0.82825 0.74515 0.98532 0.97714 1.11546 0.11826 0.09740 0.42613 1.15977 0.83026 0.88288 0.77625 0.99847 1.04488 0.87713 0.02908 0.17218 0.29860 1.15969 0.83038 0.87764 0.75057 1.09869 0.94892 0.89667 0.19972 0.00797 0.32307 1.15972 0.83035 0.88359 0.73931 1.07522 0.97120 0.89281 0.13707 0.03656 0.30725 1.17437 0.81404 0.77193 0.28056 0.88586 0.88310 0.79159 0.03544 -0.02861 0.18059 1.17421 0.81392 0.74789 0.42029 0.91661 0.84321 0.87368 -0.02560 0.07348 0.25387 1.17429 0.81404 0.76259 0.30371 0.85751 0.88993 0.83271 0.06493 -0.00169 0.20673 1.17434 0.81420 0.73311 0.64538 0.98470 0.75634 0.88771 0.18770 0.08636 0.08435 1.17436 0.81419 0.73569 0.62492 0.80022 0.92888 0.89297 0.11157 0.15165 0.09431 1.17435 0.81406 0.76616 0.29296 0.79920 0.93671 0.85358 -0.09310 -0.12055 0.10032 1.17442 0.81415 0.77913 0.45080 0.88516 0.85494 0.82289 0.12424 0.12332 0.21389 1.17436 0.81409 0.73192 0.78082 0.96690 0.74943 0.91712 0.29829 0.06987 0.13287 1.17436 0.81410 0.73127 0.77758 0.76940 0.94412 0.92019 0.09714 0.26799 0.13820 1.17428 0.81396 0.74488 0.57963 0.92379 0.90203 0.82735 0.08044 0.23733 0.23811 1.17432 0.81405 0.75223 0.55273 0.94928 0.89393 0.79789 0.08115 0.14372 0.20875 1.17439 0.81399 0.76006 0.36355 0.91671 0.88575 0.78975 -0.22520 -0.09479 0.12172 1.17446 0.81420 0.78164 0.47979 0.83991 0.96026 0.75439 0.21855 0.15011 0.20907 1.17439 0.81408 0.75660 0.51932 0.92371 0.90545 0.79120 -0.04394 0.15277 0.21414 1.17436 0.81404 0.75294 0.54585 0.94333 0.88484 0.80147 0.21013 0.11878 0.21003 1.17415 0.81429 0.72380 0.72897 0.91028 0.91522 0.92672 0.20364 0.20463 0.22333 0.50741 0.25492 0.49936 0.21075 0.50028 0.22619 0.50812 0.25815 0.51350 0.21383 0.50528 0.18557 0.51282 0.23009 0.51326 0.23077 0.50404 0.18664 0.51908 0.23711 0.50773 0.19588 0.51085 0.24570 0.51744 0.24847 0.51919 0.23718 0.50971 0.25326 0.51293 0.25668 0.51051 0.25770</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.5819 0.9814 -0.1998</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6901</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.1300 -157.5981 -148.9743</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.0411 -3.1742 -5.9236</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4375 -7.0307 1.5932 -4.0411 -3.1742 -5.9236</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-503.2654 -102.8646 -32.8107 -148.5029 17.3834 -38.6129 -66.9705 -22.1354 -15.2555 9.0610</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13872.5079 -2929.3681 -489.7783 54.9204 -343.6686 -297.2213 -89.9695 -147.3344 -38.6640 -2912.5572 -2380.2491 -563.2819 -115.8813 -124.3715 -44.9249</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="3.733728"
                                 y3="4.205029"
                                 z3="0.514188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.571677"
                                 y3="-2.027215"
                                 z3="0.453995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.215217"
                                 y3="0.219584"
                                 z3="-0.534284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.514112"
                                 y3="0.239142"
                                 z3="0.006904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.348057"
                                 y3="1.577283"
                                 z3="-0.174145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.029321"
                                 y3="-1.808917"
                                 z3="-0.33517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.402496"
                                 y3="-1.992451"
                                 z3="-0.089432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.00438"
                                 y3="-0.429434"
                                 z3="-0.367441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.734134"
                                 y3="0.220595"
                                 z3="-0.231172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.408589"
                                 y3="-0.628327"
                                 z3="-0.103349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.312681"
                                 y3="1.695651"
                                 z3="-0.631943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.451693"
                                 y3="-0.59271"
                                 z3="-0.662443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.90802"
                                 y3="-0.102551"
                                 z3="0.129742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.983733"
                                 y3="1.543477"
                                 z3="-0.033002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.421806"
                                 y3="2.358188"
                                 z3="0.753319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.955773"
                                 y3="-1.080973"
                                 z3="0.705817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.887957"
                                 y3="0.819982"
                                 z3="-0.307974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.291192"
                                 y3="-1.345108"
                                 z3="0.69089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.267724"
                                 y3="0.533569"
                                 z3="-0.165224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.859169"
                                 y3="-2.497147"
                                 z3="-0.209369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.664051"
                                 y3="-1.635296"
                                 z3="0.821295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.645717"
                                 y3="-0.706394"
                                 z3="0.407905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.310293"
                                 y3="1.531385"
                                 z3="-0.640121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.20439"
                                 y3="1.942623"
                                 z3="-1.233443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.422036"
                                 y3="2.098938"
                                 z3="-1.139156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.243495"
                                 y3="-1.471526"
                                 z3="-1.294487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.222251"
                                 y3="0.028714"
                                 z3="-1.149775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.609427"
                                 y3="2.423682"
                                 z3="0.084776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.477057"
                                 y3="2.28577"
                                 z3="1.309439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.273933"
                                 y3="1.988463"
                                 z3="1.342929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.200265"
                                 y3="-0.258604"
                                 z3="1.394346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.253878"
                                 y3="-1.793992"
                                 z3="1.158649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.587211"
                                 y3="1.759437"
                                 z3="-0.7865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.52805"
                                 y3="-2.066532"
                                 z3="0.989535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.946479"
                                 y3="-3.587583"
                                 z3="-0.199607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.96897"
                                 y3="-2.594692"
                                 z3="1.252845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.709013"
                                 y3="-0.946566"
                                 z3="0.521357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.236168"
                                 y3="1.700406"
                                 z3="-1.730903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.33228"
                                 y3="1.176423"
                                 z3="-0.425098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.183917"
                                 y3="2.513877"
                                 z3="-0.148488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H17Cl2N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">333.1106999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17Cl2N5/c1-12-3-2-4-13(9-12)23-11-21-14-15(19-10-20-16(14)23)22(7-5-17)8-6-18/h2-4,9-11H,5-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,15,16,11,12,17,20,14,19,13,9,8,10,1,2,6,7,5,3,4/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2/rA:40ClClNNN2N2N2C3C3C3CCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s4s7s9;s3;s3;s4;s4s5;s1s11;s2s12;s13;s13;s17;s6s7;s18;s19s21;s19;s11;s11;s12;s12;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.848244 0.000000 4.153542 4.158200 0.000000 6.597380 8.409296 4.760234 0.000000 4.340693 7.219447 3.192750 2.300234 0.000000 6.308245 4.615565 2.358138 4.107003 3.784036 0.000000 7.475391 6.995400 4.263666 2.494990 3.648768 2.451083 0.000000 5.024555 4.907939 1.383904 3.600960 2.609153 1.380086 2.883290 0.000000 5.042701 6.292776 2.499531 2.260892 1.411704 2.409823 2.491905 1.433399 0.000000 6.395425 7.140843 3.746549 1.409553 2.332861 2.718628 1.364209 2.435512 1.429273 0.000000 2.790676 5.065575 1.482501 5.082074 3.002097 3.743940 5.262981 2.509502 2.997552 4.419065 0.000000 4.991816 2.792592 1.484964 6.060597 4.667669 2.730230 5.084366 2.470431 3.829845 4.892463 2.556340 0.000000 7.925646 9.678540 6.167556 1.440425 3.676443 5.244536 3.146015 4.948304 3.674230 2.564747 6.520033 7.418436 0.000000 5.444053 8.370857 4.431158 1.408611 1.339676 4.517560 3.583826 3.596255 2.177236 2.247771 4.340630 5.873956 2.537474 0.000000 1.888200 5.407683 2.504840 5.423170 3.304230 4.526432 5.853510 3.322053 3.572409 4.932046 1.539420 3.431158 6.819882 4.548718 0.000000 5.428806 1.889427 2.501766 6.640075 5.391818 3.190248 5.493111 3.207352 4.516001 5.443897 3.492706 1.537737 7.945339 6.535391 3.766051 0.000000 8.380010 10.866972 7.132095 2.464075 4.305256 6.475031 4.483969 6.023638 4.661425 3.774318 7.260919 8.465880 1.415252 3.005590 7.544870 9.102360 0.000000 8.954593 9.889266 6.803137 2.477034 4.746871 5.438361 3.061456 5.477372 4.416432 3.074734 7.389671 7.896194 1.416211 3.767268 7.666984 8.251207 2.457941 0.000000 9.745120 12.128993 8.496770 3.769074 5.711954 7.665702 5.482423 7.338376 6.010374 4.996502 8.671310 9.797082 2.461678 4.403405 8.926416 10.386787 1.416393 2.858153 0.000000 7.328422 5.770064 3.610701 3.628568 4.106513 1.363357 1.364148 2.368951 2.720704 2.260738 4.876253 4.091258 4.476695 4.444551 5.573881 4.430043 5.792087 4.400358 6.835642 0.000000 10.233592 11.248560 8.207378 3.754846 6.035958 6.794761 4.372394 6.880056 5.804517 4.469666 8.765579 9.294367 2.431295 4.937526 9.018515 9.636473 2.811754 1.409240 2.457970 5.684277 0.000000 10.588076 12.288670 8.958868 4.257347 6.440442 7.789347 5.421499 7.694274 6.478443 5.262603 9.332953 10.154618 2.817265 5.195230 9.577627 10.612288 2.435575 2.455977 1.417344 6.775054 1.413301 0.000000 10.457684 13.409172 9.615996 5.009180 6.674793 8.988869 6.900923 8.547102 7.177002 6.307344 9.624380 10.969623 3.851999 5.361061 9.866055 11.643032 2.546395 4.377302 1.519247 8.235034 3.856646 2.558842 0.000000 2.897277 4.920479 2.106217 6.094389 4.015830 4.428530 6.165791 3.349129 4.001576 5.400599 1.103604 2.610577 7.525118 5.340132 2.175398 3.669802 8.222098 8.408090 9.635740 5.652503 9.781243 10.331308 10.539436 0.000000 2.981560 6.064882 2.127670 4.501728 2.346222 4.008984 5.081276 2.676312 2.683583 4.064887 1.101433 3.404664 5.904757 3.623724 2.155971 4.464929 6.491733 6.917477 7.907676 4.942778 8.246241 8.680548 8.764971 1.791679 0.000000 5.979501 2.964189 2.120169 6.145733 5.071966 2.436532 4.827914 2.637993 4.038506 4.875621 3.366956 1.102336 7.419345 6.164861 4.419885 2.158956 8.505570 7.792894 9.785649 3.699060 9.156841 10.063800 10.992184 3.414919 4.011241 0.000000 4.735618 2.935963 2.107948 6.838185 5.206505 3.772967 6.070192 3.343149 4.585178 5.764813 2.587139 1.103368 8.231386 6.485055 3.505684 2.178449 9.183171 8.817831 10.548166 5.128433 10.217291 11.003613 11.641192 2.169352 3.482405 1.797116 0.000000 5.648618 9.320798 5.340269 2.188005 2.148296 5.597476 4.581404 4.626486 3.231979 3.285143 5.027013 6.811324 2.840814 1.086335 5.075879 7.467942 2.813860 4.171269 4.125308 5.513170 5.133079 5.117952 4.839402 5.980768 4.225655 7.164615 7.343829 0.000000 2.428003 6.008290 2.865889 4.670622 2.689910 4.435275 5.343392 3.226094 3.110661 4.337612 2.194418 4.009134 6.007896 3.785527 1.098665 4.224139 6.728890 6.843871 8.076291 5.272630 8.161401 8.703175 9.032574 3.093167 2.456329 4.900817 4.321820 4.268274 0.000000 2.427302 4.711210 2.788142 6.192459 4.228839 4.719575 6.306213 3.731281 4.258325 5.555656 2.215821 3.273464 7.577903 5.452912 1.100207 3.208154 8.408762 8.292705 9.769056 5.847301 9.658742 10.321627 10.778091 2.577718 3.098786 4.350679 3.309607 6.032105 1.821614 0.000000 4.780107 2.427554 2.808681 6.874271 5.419830 3.930596 6.049691 3.653321 4.776847 5.817132 3.389385 2.214129 8.207793 6.597473 3.228223 1.100063 9.308975 8.589539 10.613133 5.140826 9.976392 10.899950 11.825229 3.569656 4.437927 3.101034 2.560388 7.435155 3.727856 2.431058 0.000000 6.055917 2.433747 2.828308 6.223331 5.328909 2.679622 4.824823 3.041580 4.287046 4.968904 4.033569 2.190567 7.430505 6.323868 4.254084 1.098230 8.676020 7.572871 9.890960 3.726922 8.925718 9.987415 11.220312 4.436986 4.877546 2.474261 3.096583 7.302077 4.452447 3.786994 1.818961 0.000000 7.827443 10.912405 6.979097 2.690451 3.986790 6.669504 4.970410 6.019357 4.620654 4.033826 6.901918 8.376871 2.183529 2.718914 7.201102 9.125652 1.096363 3.450870 2.170912 6.182384 3.907531 3.427006 2.736532 7.806559 6.029152 8.486291 8.985210 2.260968 6.437805 8.147669 9.276223 8.825709 0.000000 8.875150 9.115557 6.366590 2.703658 4.785763 4.752982 2.384876 5.006435 4.166883 2.784770 7.134238 7.322431 2.177348 4.057421 7.418539 7.553769 3.444538 1.091800 3.949660 3.618846 2.185583 3.450814 5.468651 8.144981 6.810713 7.171095 8.308663 4.671668 6.640479 7.926843 7.947284 6.789508 4.349042 0.000000 8.306808 5.874079 4.444514 4.554226 5.199480 2.086762 2.091965 3.334850 3.814225 3.256174 5.805032 4.633575 5.206830 5.484638 6.510569 4.814284 6.542946 4.876426 7.456634 1.093970 6.027579 7.219929 8.891491 6.501230 5.949499 4.067773 5.680023 6.538260 6.254292 6.674103 5.631828 4.000090 7.034871 3.974922 0.000000 11.068819 11.582173 8.837132 4.638860 6.907420 7.219093 4.797612 7.479389 6.530967 5.148099 9.515525 9.819631 3.423395 5.887270 9.756314 10.054407 3.907011 2.166147 3.447635 6.009557 1.095285 2.176598 4.733600 10.531827 9.076276 9.623923 10.794250 6.151015 8.903113 10.317202 10.435068 9.258019 5.002661 2.511250 6.171546 0.000000 11.644304 13.324754 10.048116 5.353276 7.527003 8.822458 6.421767 8.773859 7.571591 6.339312 10.428124 11.228890 3.913217 6.267891 10.658738 11.667018 3.430282 3.445153 2.177040 7.759873 2.178573 1.095971 2.765546 11.424934 9.767725 11.114419 12.087139 6.128210 9.770002 11.398003 11.961032 11.014048 4.333427 4.353616 8.130271 2.505822 0.000000 10.521996 13.517021 9.641235 5.239569 6.766881 9.087449 7.096714 8.619854 7.281767 6.483256 9.611881 10.983186 4.217727 5.522279 9.994023 11.786994 2.883395 4.879869 2.179620 8.383216 4.484660 3.273502 1.106286 10.455209 8.687548 10.957871 11.594294 5.022604 9.246979 10.954161 12.016526 11.428097 2.812891 5.944809 9.049757 5.381116 3.507523 0.000000 11.511353 14.295319 10.591372 5.908994 7.694885 9.826490 7.627341 9.473928 8.125161 7.162272 10.659624 11.918397 4.638717 6.371226 10.882813 12.544762 3.464698 4.892233 2.177886 8.980060 4.071696 2.661464 1.103037 11.590308 9.823828 11.906554 12.627694 5.879343 10.023091 11.768157 12.744974 12.065267 3.807369 5.966454 9.554290 4.756262 2.406516 1.783577 0.000000 10.082600 13.553217 9.682787 5.196696 6.598830 9.283247 7.330437 8.703978 7.288718 6.574945 9.544035 11.091945 4.201739 5.291212 9.649219 11.736502 2.857648 4.895323 2.182043 8.644023 4.523949 3.312005 1.105878 10.460420 8.672717 11.221750 11.716625 4.581322 8.785787 10.576721 11.818062 11.367230 2.778331 5.969976 9.384721 5.434823 3.563577 1.780029 1.784386 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3672188 0.0958809 0.0780770</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= 257 257 257 257 257 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 16290 NPrTT= 81535 LenC2= 13129 LenP2D= 40527.</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= 280 RedAO= T EigKep= 7.47D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 256 256 257 257 257 MxSgAt= 40 MxSgA2= 40.</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">-1812.14184111583</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.15555101587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013709900039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.33176860083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176217584963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.31653098836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015237612475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.41525870193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098727713575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.42611649294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010857791010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.42739285075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001276357810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.42762914327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000236292524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.42764564815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016504875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.42794278641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000297138266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.42794756072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004774306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.42794526401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002296712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.42794841105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003147043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.42794848411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.42794848839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.42794848865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.42794848865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.42794848868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1812.42794849</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.805963501507e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.397068259216e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.710808130076e+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">IVT=      257190 IEndB=      257190 NGot=   402653184 MDV=   402491315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402491315 LenY=   402412474</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.80264577e+00 3.86110053e-01 -7.86238680e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">17 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009751296 0.036069054 0.003633271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034915960 -0.015023669 -0.000088587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005743746 0.002462611 0.002748975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006859528 0.010114083 -0.001394158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004170513 0.008072170 -0.001140191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000694723 -0.001371882 -0.000819846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011951609 0.003783150 0.000584482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000268383 -0.005678140 -0.004267861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014432518 -0.002196213 0.001837067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016430565 -0.003426120 0.000353067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006719193 0.000185802 -0.016944706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008210626 -0.005349496 -0.014357480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013478181 0.005665292 -0.002442618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003651914 -0.022984640 0.000023012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011193046 -0.026689055 0.007795326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027907945 0.007113685 0.010464010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000860297 -0.003569477 0.001859247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007298160 -0.008761899 0.004550210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004347604 0.003047594 0.000072204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007064088 0.002317826 0.000113894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001036992 -0.010004361 0.004704636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004957938 -0.000376184 0.000084930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009405055 0.008126549 -0.004816772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003432177 -0.004047310 0.006316411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006295151 -0.004894830 0.008454203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028620 0.007903500 0.007991545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004505815 -0.000441452 0.005738601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000337809 0.002528167 0.001252770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004147853 0.000006907 -0.004562796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003403854 0.005056513 -0.003851383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002265921 -0.005317989 -0.004421116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001935733 0.004334014 -0.004693428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001685185 0.004207377 -0.003106255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001239442 0.001787534 -0.001467792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001286478 0.006838050 -0.000044366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000433097 -0.002462209 0.001448817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005153266 -0.000093412 0.000044766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243561 0.001306953 -0.004026470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002379753 -0.002489940 0.001441541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000816469 0.004251448 0.000932841</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036069054</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008369435</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">-1812.44289292917</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44293248423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039555059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44293222546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000258772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44293266711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000441652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44293268739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44293269958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44293270004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44293270012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44293270016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1812.44293270</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">1.805591651740e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.359143213890e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.692052896898e+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">IVT=      257190 IEndB=      257190 NGot=   402653184 MDV=   402491315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402491315 LenY=   402412474</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">Fock matrices will be formed incrementally for  20 cycles.</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="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="280">-100.689269 -100.688785 -14.088675 -14.058284 -14.020612 -14.014084 -14.009519 -10.006506 -9.991799 -9.983642 -9.973140 -9.971778 -9.959638 -9.958796 -9.955922 -9.953555 -9.952744 -9.933392 -9.923129 -9.919634 -9.916111 -9.915652 -9.905082 -9.167892 -9.167412 -6.993671 -6.993150 -6.980108 -6.979755 -6.979635 -6.979307 -0.972790 -0.923936 -0.890746 -0.853633 -0.817438 -0.788610 -0.776913 -0.769770 -0.724716 -0.715767 -0.698756 -0.692480 -0.667231 -0.638132 -0.617499 -0.608109 -0.597289 -0.579643 -0.573957 -0.548150 -0.526771 -0.511817 -0.494573 -0.480476 -0.467252 -0.451424 -0.442734 -0.440045 -0.428310 -0.426153 -0.422484 -0.415739 -0.412073 -0.397815 -0.393599 -0.386905 -0.377810 -0.373778 -0.370446 -0.364688 -0.353374 -0.349735 -0.347753 -0.337329 -0.330608 -0.329451 -0.318814 -0.316174 -0.281269 -0.271094 -0.263076 -0.256182 -0.255014 -0.253522 -0.252245 -0.244493 -0.235201 -0.223197 -0.214505 -0.203697 -0.081184 -0.065784 -0.053565 -0.042086 -0.035044 -0.022262 -0.012026 0.059869 0.066937 0.079095 0.083111 0.084684 0.088226 0.090496 0.092336 0.098628 0.105070 0.111916 0.117010 0.126195 0.127945 0.131181 0.140154 0.142748 0.152345 0.152728 0.159163 0.163892 0.169907 0.176602 0.179024 0.186378 0.188059 0.193737 0.201221 0.204664 0.211193 0.216511 0.222410 0.226326 0.230950 0.238431 0.240424 0.245956 0.259353 0.259868 0.271316 0.272055 0.274248 0.277433 0.279986 0.288259 0.295021 0.301896 0.307505 0.313247 0.315763 0.322110 0.329597 0.332919 0.342863 0.344611 0.353946 0.355409 0.362670 0.367639 0.369914 0.375336 0.387342 0.389047 0.393219 0.397063 0.401904 0.408226 0.409383 0.415881 0.417708 0.429070 0.445062 0.445992 0.467916 0.472630 0.476761 0.500705 0.505609 0.513145 0.514476 0.524328 0.537428 0.561026 0.568242 0.588125 0.595611 0.607258 0.615763 0.620737 0.630514 0.643689 0.648289 0.657734 0.669743 0.675506 0.679391 0.700512 0.712718 0.717839 0.721299 0.728311 0.734703 0.749154 0.763728 0.774416 0.787426 0.805590 0.821390 0.838667 0.852181 0.873763 0.879591 0.896518 0.904821 0.920488 0.928778 0.935158 0.947036 0.955263 0.965914 0.978743 0.993291 0.996175 1.028876 1.042889 1.050327 1.056974 1.068896 1.075775 1.078717 1.093322 1.114125 1.145707 1.150907 1.168670 1.179433 1.184507 1.187927 1.233475 1.251553 1.268561 1.291777 1.292817 1.299385 1.397251 1.449293 1.458317 1.468561 1.481706 1.516637 1.582260 5.904498 5.905335 5.906116 5.907438 5.921665 5.925664 8.659883 8.684014 22.285531 22.363277 22.446475 22.484010 22.492238 22.498542 22.541488 22.546442 22.574095 22.596200 22.615890 22.625709 22.646570 22.687959 22.724365 22.771623 31.473393 31.496044 31.517965 31.554373 31.571407 217.533514 217.561529</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">137.017144 137.017139 22.044514 22.046365 22.046237 22.045691 22.045472 15.955882 15.953019 15.954450 15.955851 15.956498 15.957554 15.957565 15.951208 15.957710 15.957862 15.956283 15.953404 15.955499 15.955021 15.954072 15.955925 21.398396 21.398397 20.479772 20.479823 20.497399 20.497908 20.497394 20.497858 1.789658 1.833967 1.879104 1.965071 2.049245 1.621429 2.248744 2.443487 1.887372 1.585264 1.830285 2.000288 1.995066 1.484491 1.865032 1.768162 1.666881 1.543775 1.751852 1.517322 1.576308 1.425210 1.471985 1.601969 1.257909 1.336798 1.194109 1.312572 1.325423 1.260580 1.242517 1.359556 1.524193 1.373197 1.409417 0.937546 1.293723 1.381832 1.353072 1.569771 1.190327 1.802601 1.420172 1.216887 1.402069 1.285602 1.381801 1.404639 1.501728 1.992469 1.949972 2.343128 2.154552 2.007072 2.243742 1.939426 1.208924 1.398198 1.937143 1.783876 1.698296 1.793085 1.436386 1.760052 2.411205 2.577162 1.893904 1.215587 1.456797 1.849716 1.530165 1.391388 1.368666 1.380085 1.615682 1.703769 1.483729 1.709672 1.447176 1.412185 1.340049 1.300606 1.499293 1.350632 1.475334 1.346695 1.444479 1.738683 0.993831 1.623252 1.490175 1.377373 1.249278 1.465148 1.406182 1.388393 1.448631 1.530301 1.601755 1.300739 1.812373 1.379128 1.413657 1.304335 1.457681 1.500520 1.691504 1.384714 1.516876 1.957118 1.445711 1.392386 1.529178 1.602282 1.324985 1.552772 1.802181 1.502379 1.803782 1.699234 1.954379 1.787941 2.053553 1.722001 2.064484 2.164186 1.868728 1.847849 2.211219 1.921165 1.939131 1.814362 2.088048 2.437247 2.211092 2.335248 2.295666 2.054917 2.168802 1.925004 2.087434 2.021021 1.877324 2.469189 2.124502 2.656806 2.167059 2.319602 2.228048 3.016254 2.688238 2.343142 2.924977 2.414191 3.037456 2.902806 2.811885 2.011034 2.680676 2.313781 2.249867 2.292925 2.722710 2.515234 2.657099 2.739221 2.798609 2.888443 2.764345 2.318189 2.717642 2.517780 2.281158 2.735488 2.758057 2.620341 2.632667 2.853795 2.894609 2.994126 2.835584 3.027166 2.874970 2.792752 2.828570 2.946397 2.916877 2.827818 2.999917 2.663401 2.878577 2.970022 2.860484 2.682281 2.831273 2.724818 2.754565 2.821443 2.779517 2.863098 2.839714 2.748419 2.784009 2.789956 2.860295 2.961045 2.991672 2.579283 2.710152 2.745644 3.037768 3.654044 3.408893 3.501072 3.552603 3.534194 4.174418 4.254178 16.528196 16.524800 16.520555 16.528589 16.558213 16.564808 34.761512 34.775069 57.409067 57.409433 57.403323 57.402696 57.403097 57.406194 57.411907 57.406635 57.378484 57.404542 57.396576 57.385142 57.388627 57.397993 57.394650 57.383271 80.072017 80.069802 80.071133 80.070567 80.069636 561.711825 561.742508</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.805591651740D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5911.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 00:20:05 2018</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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl Cl N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.004829 -0.007922 -0.136211 -0.283301 -0.069510 -0.093322 -0.033062 0.211128 -0.091562 0.095263 -0.354203 -0.328752 0.476313 -0.242943 -0.635672 -0.634332 -0.521793 -0.368040 0.494077 -0.382385 -0.207723 -0.455783 -0.825035 0.237678 0.289892 0.273529 0.233734 0.272670 0.309148 0.257092 0.255973 0.309321 0.243808 0.296390 0.243450 0.234087 0.243625 0.237029 0.230384 0.231794</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-14.01408 -14.00952 -10.00651 -9.99180 -9.98364 -9.97314 -9.97178 -9.95964 -9.95880 -9.95592 -9.95356 -9.95274 -9.93339 -9.92313 -9.91963 -9.91611 -9.91565 -9.90508 -9.16789 -9.16741 -6.99367 -6.99315 -6.98011 -6.97975 -6.97963 -6.97931 -0.97279 -0.92394 -0.89075 -0.85363 -0.81744 -0.78861 -0.77691 -0.76977 -0.72472 -0.71577 -0.69876 -0.69248 -0.66723 -0.63813 -0.61750 -0.60811 -0.59729 -0.57964 -0.57396 -0.54815 -0.52677 -0.51182 -0.49457 -0.48048 -0.46725 -0.45142 -0.44273 -0.44004 -0.42831 -0.42615 -0.42248 -0.41574 -0.41207 -0.39781 -0.39360 -0.38690 -0.37781 -0.37378 -0.37045 -0.36469 -0.35337 -0.34974 -0.34775 -0.33733 -0.33061 -0.32945 -0.31881 -0.31617 -0.28127 -0.27109 -0.26308 -0.25618 -0.25501 -0.25352 -0.25224 -0.24449 -0.23520 -0.22320 -0.21451 -0.20370</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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               </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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl Cl N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.056584 -0.059263 -0.147036 -0.268779 -0.077996 -0.092652 -0.037413 0.213696 -0.092391 0.104874 -0.344335 -0.310841 0.464655 -0.249553 -0.588670 -0.592243 -0.507273 -0.360583 0.470205 -0.386564 -0.212608 -0.436773 -0.809974 0.236673 0.288178 0.273470 0.228780 0.274405 0.307016 0.255730 0.254372 0.309499 0.238024 0.298994 0.248939 0.231170 0.237193 0.236079 0.227872 0.231707</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.87630245e+00 3.34992013e-01 -2.61902826e-02</array>
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               <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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8450</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.5592 -161.6887 -148.7859</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0457 -2.0814 -4.7007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4521 -9.6774 3.2253 -2.0457 -2.0814 -4.7007</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-503.5790 -114.2807 -23.8737 -166.7238 37.3258 -28.5233 -60.1949 -18.0550 -10.0460 13.0940</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13770.7490 -3425.0816 -415.5417 253.7741 -253.8504 -254.4809 -40.1221 -102.3986 8.0201 -3039.9682 -2353.5035 -616.8304 -71.6459 -105.5593 -16.7453</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">-1812.4429327</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.146E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.939E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.7969708,-7.1949364,2.3979656,-1.5209529,-1.5474402,-3.4948342</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H17Cl2N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8763024 0.334992 -0.0261903</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="3.73372787"
                        y3="4.20502855"
                        z3="0.51418788">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003871 0.000005334 -0.000001126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000025929 0.000016468 0.000005192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017660 -0.000019486 -0.000027449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000019489 0.000016284 0.000071066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000033328 0.000034874 0.000061349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000020113 -0.000000588 0.000008033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009694 -0.000001225 -0.000012333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004440 0.000013453 -0.000009432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000024 -0.000005633 0.000012792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014941 -0.000021981 -0.000039600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001290 -0.000009088 0.000017289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001304 0.000022777 0.000012414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008150 -0.000008356 0.000028871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000029713 -0.000026040 -0.000116249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000022130 0.000003463 -0.000008414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000033000 -0.000027535 0.000007079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012651 0.000019426 -0.000022284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000018069 -0.000020060 -0.000004443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013925 -0.000017550 -0.000000218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000024719 0.000002109 0.000009150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000011451 0.000008885 -0.000002615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000026826 0.000012265 0.000012835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004711 -0.000011844 -0.000007989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005247 -0.000007694 0.000001623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003388 0.000016329 -0.000002607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003516 -0.000000344 0.000011416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000166 0.000000793 -0.000014887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000021874 0.000011116 -0.000005731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007537 -0.000016222 0.000007854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005603 0.000007109 0.000010119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005661 -0.000004959 -0.000003691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000010547 0.000001882 -0.000003910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000012509 -0.000005867 0.000005854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002149 0.000004215 -0.000002028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004589 -0.000000620 0.000000927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000214 -0.000001704 -0.000001317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000008436 -0.000000697 -0.000001155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000006255 0.000011680 0.000007741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002401 0.000003143 -0.000016063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000013470 -0.000004112 0.000011936</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.5716774"
                        y3="-2.02721517"
                        z3="0.453995"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.21521745"
                        y3="0.21958427"
                        z3="-0.53428408"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.51411191"
                        y3="0.23914162"
                        z3="0.0069044"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.34805716"
                        y3="1.57728289"
                        z3="-0.17414531"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.02932078"
                        y3="-1.80891699"
                        z3="-0.33517041"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.40249641"
                        y3="-1.99245117"
                        z3="-0.08943212"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.00437976"
                        y3="-0.42943412"
                        z3="-0.36744062"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7341335"
                        y3="0.22059532"
                        z3="-0.23117232"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.40858874"
                        y3="-0.62832676"
                        z3="-0.10334926"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.31268132"
                        y3="1.69565135"
                        z3="-0.63194303"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.45169343"
                        y3="-0.5927098"
                        z3="-0.66244322"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.90802019"
                        y3="-0.10255138"
                        z3="0.12974204"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.98373349"
                        y3="1.54347745"
                        z3="-0.03300226"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.42180622"
                        y3="2.35818763"
                        z3="0.75331867"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.95577285"
                        y3="-1.08097323"
                        z3="0.70581738"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.88795704"
                        y3="0.81998185"
                        z3="-0.30797422"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.29119173"
                        y3="-1.34510807"
                        z3="0.69088954"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.26772431"
                        y3="0.53356888"
                        z3="-0.1652239"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.8591687"
                        y3="-2.49714654"
                        z3="-0.20936883"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.66405103"
                        y3="-1.63529611"
                        z3="0.82129489"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.645717"
                        y3="-0.70639388"
                        z3="0.40790508"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.31029309"
                        y3="1.53138455"
                        z3="-0.64012074"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.20439024"
                        y3="1.94262337"
                        z3="-1.23344349"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.42203565"
                        y3="2.09893799"
                        z3="-1.13915631"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.24349488"
                        y3="-1.47152584"
                        z3="-1.2944871"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.22225149"
                        y3="0.02871425"
                        z3="-1.1497755"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.60942685"
                        y3="2.42368248"
                        z3="0.08477585"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.47705668"
                        y3="2.28576996"
                        z3="1.30943886"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.27393303"
                        y3="1.98846267"
                        z3="1.34292855"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.20026469"
                        y3="-0.25860362"
                        z3="1.39434581"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.25387796"
                        y3="-1.79399188"
                        z3="1.15864883"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.58721121"
                        y3="1.75943683"
                        z3="-0.78650017"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.52804957"
                        y3="-2.06653223"
                        z3="0.98953499"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.94647881"
                        y3="-3.5875831"
                        z3="-0.19960735"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.96896956"
                        y3="-2.59469153"
                        z3="1.25284491"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.70901292"
                        y3="-0.94656607"
                        z3="0.52135677"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.23616815"
                        y3="1.70040582"
                        z3="-1.73090298"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.33228024"
                        y3="1.17642262"
                        z3="-0.42509837"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.18391745"
                        y3="2.51387712"
                        z3="-0.14848785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">333.1106999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17Cl2N5/c1-12-3-2-4-13(9-12)23-11-21-14-15(19-10-20-16(14)23)22(7-5-17)8-6-18/h2-4,9-11H,5-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,15,16,11,12,17,20,14,19,13,9,8,10,1,2,6,7,5,3,4/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2/rA:40ClClNNN2N2N2C3C3C3CCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s4s7s9;s3;s3;s4;s4s5;s1s11;s2s12;s13;s13;s17;s6s7;s18;s19s21;s19;s11;s11;s12;s12;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;s23;s23;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264761</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H17Cl2N5)]</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="3.73373"
                        y3="4.20503"
                        z3="0.51419"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.57168"
                        y3="-2.02721"
                        z3="0.4540"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.21522"
                        y3="0.21958"
                        z3="-0.53428"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.51411"
                        y3="0.23914"
                        z3="0.0069"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.34806"
                        y3="1.57728"
                        z3="-0.17415"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.02932"
                        y3="-1.80892"
                        z3="-0.33517"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.4025"
                        y3="-1.99245"
                        z3="-0.08943"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.00438"
                        y3="-0.42943"
                        z3="-0.36744"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.73413"
                        y3="0.2206"
                        z3="-0.23117"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.40859"
                        y3="-0.62833"
                        z3="-0.10335"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.31268"
                        y3="1.69565"
                        z3="-0.63194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.45169"
                        y3="-0.59271"
                        z3="-0.66244"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.90802"
                        y3="-0.10255"
                        z3="0.12974"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.98373"
                        y3="1.54348"
                        z3="-0.0330"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.42181"
                        y3="2.35819"
                        z3="0.75332"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.95577"
                        y3="-1.08097"
                        z3="0.70582"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.88796"
                        y3="0.81998"
                        z3="-0.30797"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.29119"
                        y3="-1.34511"
                        z3="0.69089"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.26772"
                        y3="0.53357"
                        z3="-0.16522"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.85917"
                        y3="-2.49715"
                        z3="-0.20937"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.66405"
                        y3="-1.6353"
                        z3="0.8213"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.64572"
                        y3="-0.70639"
                        z3="0.40791"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.31029"
                        y3="1.53139"
                        z3="-0.64012"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.20439"
                        y3="1.94262"
                        z3="-1.23344"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.42204"
                        y3="2.09894"
                        z3="-1.13916"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.2435"
                        y3="-1.47153"
                        z3="-1.29449"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.22225"
                        y3="0.02871"
                        z3="-1.14977"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.60943"
                        y3="2.42368"
                        z3="0.08478"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.47706"
                        y3="2.28577"
                        z3="1.30944"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.27393"
                        y3="1.98846"
                        z3="1.34293"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.20026"
                        y3="-0.2586"
                        z3="1.39435"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.25388"
                        y3="-1.79399"
                        z3="1.15865"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.58721"
                        y3="1.75944"
                        z3="-0.7865"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.52805"
                        y3="-2.06653"
                        z3="0.98954"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.94648"
                        y3="-3.58758"
                        z3="-0.19961"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.96897"
                        y3="-2.59469"
                        z3="1.25285"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.70901"
                        y3="-0.94657"
                        z3="0.52136"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.23617"
                        y3="1.70041"
                        z3="-1.7309"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.33228"
                        y3="1.17642"
                        z3="-0.4251"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.18392"
                        y3="2.51388"
                        z3="-0.14849"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C16H17Cl2N5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">333.1106999999998</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/C16H17Cl2N5/c1-12-3-2-4-13(9-12)23-11-21-14-15(19-10-20-16(14)23)22(7-5-17)8-6-18/h2-4,9-11H,5-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,15,16,11,12,17,20,14,19,13,9,8,10,1,2,6,7,5,3,4/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2/rA:40ClClNNN2N2N2C3C3C3CCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s4s7s9;s3;s3;s4;s4s5;s1s11;s2s12;s13;s13;s17;s6s7;s18;s19s21;s19;s11;s11;s12;s12;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;s23;s23;/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-8625.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=000264761-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">000264761</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000119 0.000023 0.149155 0.027431</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">-9.991531e-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">2049.0557617936</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">644</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="3.733728"
                                 y3="4.205029"
                                 z3="0.514188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.571677"
                                 y3="-2.027215"
                                 z3="0.453995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.215217"
                                 y3="0.219584"
                                 z3="-0.534284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.514112"
                                 y3="0.239142"
                                 z3="0.006904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.348057"
                                 y3="1.577283"
                                 z3="-0.174145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.029321"
                                 y3="-1.808917"
                                 z3="-0.33517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.402496"
                                 y3="-1.992451"
                                 z3="-0.089432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.00438"
                                 y3="-0.429434"
                                 z3="-0.367441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.734134"
                                 y3="0.220595"
                                 z3="-0.231172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.408589"
                                 y3="-0.628327"
                                 z3="-0.103349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.312681"
                                 y3="1.695651"
                                 z3="-0.631943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.451693"
                                 y3="-0.59271"
                                 z3="-0.662443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.90802"
                                 y3="-0.102551"
                                 z3="0.129742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.983733"
                                 y3="1.543477"
                                 z3="-0.033002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.421806"
                                 y3="2.358188"
                                 z3="0.753319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.955773"
                                 y3="-1.080973"
                                 z3="0.705817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.887957"
                                 y3="0.819982"
                                 z3="-0.307974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.291192"
                                 y3="-1.345108"
                                 z3="0.69089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.267724"
                                 y3="0.533569"
                                 z3="-0.165224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.859169"
                                 y3="-2.497147"
                                 z3="-0.209369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.664051"
                                 y3="-1.635296"
                                 z3="0.821295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.645717"
                                 y3="-0.706394"
                                 z3="0.407905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.310293"
                                 y3="1.531385"
                                 z3="-0.640121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.20439"
                                 y3="1.942623"
                                 z3="-1.233443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.422036"
                                 y3="2.098938"
                                 z3="-1.139156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.243495"
                                 y3="-1.471526"
                                 z3="-1.294487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.222251"
                                 y3="0.028714"
                                 z3="-1.149775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.609427"
                                 y3="2.423682"
                                 z3="0.084776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.477057"
                                 y3="2.28577"
                                 z3="1.309439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.273933"
                                 y3="1.988463"
                                 z3="1.342929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.200265"
                                 y3="-0.258604"
                                 z3="1.394346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.253878"
                                 y3="-1.793992"
                                 z3="1.158649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.587211"
                                 y3="1.759437"
                                 z3="-0.7865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.52805"
                                 y3="-2.066532"
                                 z3="0.989535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.946479"
                                 y3="-3.587583"
                                 z3="-0.199607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.96897"
                                 y3="-2.594692"
                                 z3="1.252845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.709013"
                                 y3="-0.946566"
                                 z3="0.521357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.236168"
                                 y3="1.700406"
                                 z3="-1.730903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.33228"
                                 y3="1.176423"
                                 z3="-0.425098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.183917"
                                 y3="2.513877"
                                 z3="-0.148488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H17Cl2N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">333.1106999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17Cl2N5/c1-12-3-2-4-13(9-12)23-11-21-14-15(19-10-20-16(14)23)22(7-5-17)8-6-18/h2-4,9-11H,5-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,15,16,11,12,17,20,14,19,13,9,8,10,1,2,6,7,5,3,4/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2/rA:40ClClNNN2N2N2C3C3C3CCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s4s7s9;s3;s3;s4;s4s5;s1s11;s2s12;s13;s13;s17;s6s7;s18;s19s21;s19;s11;s11;s12;s12;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.848244 0.000000 4.153543 4.158200 0.000000 6.597380 8.409295 4.760233 0.000000 4.340693 7.219447 3.192750 2.300233 0.000000 6.308245 4.615564 2.358137 4.107003 3.784036 0.000000 7.475391 6.995399 4.263665 2.494991 3.648768 2.451083 0.000000 5.024556 4.907939 1.383903 3.600960 2.609154 1.380086 2.883290 0.000000 5.042702 6.292775 2.499530 2.260892 1.411705 2.409822 2.491905 1.433399 0.000000 6.395426 7.140843 3.746549 1.409553 2.332861 2.718628 1.364209 2.435513 1.429274 0.000000 2.790676 5.065575 1.482501 5.082074 3.002097 3.743940 5.262980 2.509502 2.997551 4.419065 0.000000 4.991817 2.792592 1.484964 6.060597 4.667669 2.730230 5.084365 2.470430 3.829844 4.892463 2.556340 0.000000 7.925646 9.678539 6.167555 1.440425 3.676442 5.244537 3.146015 4.948304 3.674230 2.564747 6.520032 7.418436 0.000000 5.444053 8.370856 4.431158 1.408611 1.339675 4.517560 3.583826 3.596255 2.177236 2.247770 4.340629 5.873955 2.537474 0.000000 1.888200 5.407684 2.504841 5.423170 3.304230 4.526432 5.853510 3.322053 3.572409 4.932046 1.539420 3.431158 6.819881 4.548717 0.000000 5.428806 1.889427 2.501766 6.640075 5.391818 3.190247 5.493110 3.207352 4.516001 5.443897 3.492706 1.537736 7.945339 6.535390 3.766051 0.000000 8.380010 10.866972 7.132095 2.464075 4.305256 6.475031 4.483969 6.023638 4.661426 3.774317 7.260919 8.465879 1.415252 3.005590 7.544869 9.102360 0.000000 8.954594 9.889266 6.803137 2.477034 4.746871 5.438362 3.061457 5.477372 4.416432 3.074734 7.389671 7.896194 1.416212 3.767268 7.666984 8.251207 2.457941 0.000000 9.745120 12.128993 8.496769 3.769074 5.711954 7.665702 5.482423 7.338376 6.010374 4.996501 8.671310 9.797081 2.461678 4.403405 8.926415 10.386787 1.416392 2.858153 0.000000 7.328423 5.770064 3.610701 3.628569 4.106514 1.363357 1.364149 2.368952 2.720704 2.260739 4.876253 4.091257 4.476695 4.444551 5.573881 4.430043 5.792087 4.400359 6.835642 0.000000 10.233592 11.248560 8.207377 3.754846 6.035958 6.794762 4.372395 6.880056 5.804517 4.469666 8.765578 9.294367 2.431295 4.937526 9.018515 9.636474 2.811754 1.409240 2.457970 5.684278 0.000000 10.588076 12.288670 8.958867 4.257347 6.440442 7.789347 5.421499 7.694274 6.478443 5.262602 9.332952 10.154618 2.817266 5.195230 9.577627 10.612288 2.435575 2.455977 1.417344 6.775055 1.413301 0.000000 10.457684 13.409171 9.615995 5.009180 6.674793 8.988869 6.900923 8.547102 7.177002 6.307344 9.624379 10.969623 3.851999 5.361062 9.866054 11.643033 2.546395 4.377302 1.519248 8.235035 3.856646 2.558842 0.000000 2.897278 4.920478 2.106217 6.094389 4.015830 4.428529 6.165790 3.349128 4.001575 5.400599 1.103604 2.610577 7.525117 5.340131 2.175398 3.669801 8.222098 8.408090 9.635739 5.652503 9.781242 10.331308 10.539436 0.000000 2.981560 6.064882 2.127670 4.501728 2.346222 4.008984 5.081276 2.676312 2.683584 4.064887 1.101433 3.404663 5.904757 3.623724 2.155971 4.464928 6.491733 6.917478 7.907676 4.942778 8.246242 8.680549 8.764971 1.791678 0.000000 5.979502 2.964188 2.120169 6.145734 5.071966 2.436532 4.827914 2.637993 4.038506 4.875621 3.366956 1.102336 7.419345 6.164860 4.419886 2.158955 8.505570 7.792895 9.785649 3.699060 9.156841 10.063800 10.992184 3.414919 4.011241 0.000000 4.735618 2.935962 2.107948 6.838185 5.206504 3.772966 6.070191 3.343148 4.585177 5.764813 2.587139 1.103368 8.231385 6.485054 3.505684 2.178448 9.183171 8.817831 10.548165 5.128433 10.217290 11.003612 11.641191 2.169352 3.482405 1.797116 0.000000 5.648619 9.320798 5.340269 2.188005 2.148296 5.597476 4.581404 4.626486 3.231980 3.285143 5.027013 6.811324 2.840813 1.086336 5.075879 7.467941 2.813859 4.171269 4.125308 5.513170 5.133078 5.117951 4.839402 5.980768 4.225655 7.164615 7.343828 0.000000 2.428004 6.008289 2.865889 4.670622 2.689910 4.435275 5.343392 3.226094 3.110661 4.337613 2.194418 4.009134 6.007896 3.785527 1.098665 4.224139 6.728890 6.843871 8.076291 5.272631 8.161401 8.703176 9.032574 3.093166 2.456329 4.900817 4.321820 4.268275 0.000000 2.427303 4.711210 2.788143 6.192459 4.228840 4.719576 6.306213 3.731282 4.258325 5.555657 2.215821 3.273464 7.577903 5.452912 1.100208 3.208154 8.408762 8.292706 9.769056 5.847302 9.658742 10.321627 10.778091 2.577718 3.098786 4.350680 3.309607 6.032105 1.821614 0.000000 4.780108 2.427553 2.808682 6.874271 5.419831 3.930596 6.049690 3.653321 4.776847 5.817132 3.389385 2.214129 8.207793 6.597473 3.228224 1.100063 9.308975 8.589539 10.613133 5.140826 9.976392 10.899950 11.825230 3.569656 4.437927 3.101034 2.560388 7.435155 3.727856 2.431058 0.000000 6.055918 2.433747 2.828308 6.223332 5.328909 2.679622 4.824822 3.041580 4.287046 4.968905 4.033569 2.190567 7.430505 6.323868 4.254085 1.098230 8.676020 7.572871 9.890960 3.726922 8.925718 9.987415 11.220313 4.436986 4.877546 2.474261 3.096583 7.302077 4.452447 3.786994 1.818961 0.000000 7.827443 10.912404 6.979096 2.690451 3.986790 6.669504 4.970410 6.019357 4.620654 4.033826 6.901918 8.376871 2.183529 2.718914 7.201102 9.125651 1.096363 3.450871 2.170912 6.182385 3.907531 3.427006 2.736532 7.806559 6.029152 8.486291 8.985210 2.260967 6.437805 8.147669 9.276223 8.825709 0.000000 8.875150 9.115557 6.366590 2.703658 4.785763 4.752982 2.384877 5.006435 4.166884 2.784770 7.134238 7.322431 2.177348 4.057421 7.418540 7.553769 3.444538 1.091800 3.949659 3.618847 2.185582 3.450814 5.468651 8.144980 6.810713 7.171095 8.308662 4.671668 6.640479 7.926843 7.947284 6.789508 4.349041 0.000000 8.306808 5.874078 4.444514 4.554227 5.199481 2.086762 2.091965 3.334851 3.814224 3.256174 5.805031 4.633574 5.206830 5.484638 6.510569 4.814283 6.542946 4.876426 7.456634 1.093969 6.027579 7.219929 8.891492 6.501229 5.949499 4.067773 5.680022 6.538259 6.254292 6.674103 5.631828 4.000090 7.034871 3.974922 0.000000 11.068820 11.582173 8.837132 4.638861 6.907420 7.219093 4.797613 7.479390 6.530968 5.148099 9.515525 9.819631 3.423396 5.887271 9.756314 10.054407 3.907012 2.166147 3.447635 6.009558 1.095286 2.176598 4.733601 10.531827 9.076277 9.623924 10.794250 6.151016 8.903114 10.317203 10.435069 9.258019 5.002662 2.511250 6.171547 0.000000 11.644304 13.324754 10.048115 5.353276 7.527003 8.822458 6.421767 8.773859 7.571592 6.339312 10.428124 11.228889 3.913218 6.267891 10.658738 11.667019 3.430283 3.445153 2.177041 7.759874 2.178573 1.095971 2.765547 11.424933 9.767725 11.114419 12.087138 6.128210 9.770003 11.398003 11.961033 11.014048 4.333427 4.353615 8.130272 2.505822 0.000000 10.521996 13.517020 9.641235 5.239569 6.766881 9.087449 7.096714 8.619854 7.281768 6.483256 9.611881 10.983185 4.217727 5.522279 9.994023 11.786994 2.883395 4.879869 2.179620 8.383217 4.484660 3.273502 1.106286 10.455209 8.687548 10.957872 11.594293 5.022604 9.246979 10.954161 12.016526 11.428097 2.812891 5.944808 9.049758 5.381116 3.507523 0.000000 11.511353 14.295318 10.591372 5.908993 7.694884 9.826490 7.627342 9.473928 8.125161 7.162272 10.659624 11.918397 4.638717 6.371226 10.882812 12.544762 3.464698 4.892233 2.177886 8.980061 4.071696 2.661464 1.103037 11.590308 9.823828 11.906554 12.627693 5.879343 10.023091 11.768157 12.744974 12.065267 3.807369 5.966454 9.554290 4.756263 2.406516 1.783577 0.000000 10.082600 13.553217 9.682786 5.196696 6.598830 9.283247 7.330437 8.703978 7.288718 6.574945 9.544035 11.091944 4.201739 5.291212 9.649218 11.736502 2.857647 4.895322 2.182043 8.644023 4.523948 3.312005 1.105877 10.460420 8.672717 11.221750 11.716624 4.581321 8.785787 10.576720 11.818062 11.367230 2.778331 5.969975 9.384720 5.434824 3.563577 1.780029 1.784386 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H17Cl2N5</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="-3.141177"
                                 y3="4.031246"
                                 z3="-0.436264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.94433"
                                 y3="-2.214826"
                                 z3="-0.270825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.581706"
                                 y3="0.057398"
                                 z3="0.634925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.136334"
                                 y3="0.096824"
                                 z3="0.00376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.270853"
                                 y3="1.426811"
                                 z3="0.209168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.389043"
                                 y3="-1.966552"
                                 z3="0.429998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.038615"
                                 y3="-2.139589"
                                 z3="0.13958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.370822"
                                 y3="-0.586737"
                                 z3="0.450434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.10686"
                                 y3="0.068673"
                                 z3="0.28469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.037725"
                                 y3="-0.775383"
                                 z3="0.142151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.685138"
                                 y3="1.533705"
                                 z3="0.722268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.811196"
                                 y3="-0.760163"
                                 z3="0.793254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.529456"
                                 y3="-0.238691"
                                 z3="-0.142746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.599887"
                                 y3="1.398695"
                                 z3="0.043008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.824043"
                                 y3="2.184109"
                                 z3="-0.666075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.338544"
                                 y3="-1.262398"
                                 z3="-0.561108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.512607"
                                 y3="0.692495"
                                 z3="0.26865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.908507"
                                 y3="-1.483888"
                                 z3="-0.700833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.890919"
                                 y3="0.412018"
                                 z3="0.10205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.217849"
                                 y3="-2.649765"
                                 z3="0.287637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.280167"
                                 y3="-1.768072"
                                 z3="-0.854927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.264551"
                                 y3="-0.830711"
                                 z3="-0.467938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.936995"
                                 y3="1.419116"
                                 z3="0.548808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.566574"
                                 y3="1.78108"
                                 z3="1.338562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.787185"
                                 y3="1.945789"
                                 z3="1.209116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.586379"
                                 y3="-1.632599"
                                 z3="1.428436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.575659"
                                 y3="-0.138681"
                                 z3="1.29002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.218549"
                                 y3="2.281102"
                                 z3="-0.093887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.889644"
                                 y3="2.111932"
                                 z3="-1.239444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.685227"
                                 y3="1.805099"
                                 z3="-1.236311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.600419"
                                 y3="-0.447063"
                                 z3="-1.251609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.641589"
                                 y3="-1.975536"
                                 z3="-1.021322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.216008"
                                 y3="1.63434"
                                 z3="0.74506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.143679"
                                 y3="-2.211698"
                                 z3="-0.978964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.299535"
                                 y3="-3.74068"
                                 z3="0.288512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.581935"
                                 y3="-2.729445"
                                 z3="-1.284287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.326764"
                                 y3="-1.066336"
                                 z3="-0.599609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.882682"
                                 y3="1.596832"
                                 z3="1.639374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.95659"
                                 y3="1.067647"
                                 z3="0.317318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.796098"
                                 y3="2.396814"
                                 z3="0.051597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H17Cl2N5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">333.1106999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17Cl2N5/c1-12-3-2-4-13(9-12)23-11-21-14-15(19-10-20-16(14)23)22(7-5-17)8-6-18/h2-4,9-11H,5-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,15,16,11,12,17,20,14,19,13,9,8,10,1,2,6,7,5,3,4/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2/rA:40ClClNNN2N2N2C3C3C3CCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s4s7s9;s3;s3;s4;s4s5;s1s11;s2s12;s13;s13;s17;s6s7;s18;s19s21;s19;s11;s11;s12;s12;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3672188 0.0958809 0.0780770</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= 16290 NPrTT= 81535 LenC2= 13129 LenP2D= 40527.</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= 280 RedAO= T EigKep= 7.47D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 255 256 257 257 257 MxSgAt= 40 MxSgA2= 40.</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">-1812.16543673945</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.17913030698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013693567527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.35496686692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175836559934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.33643411097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018532755949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.43009292151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093658810546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44173433705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011641415532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44282200618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001087669139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44305248259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230476408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44306658798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014105386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44292679258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000139795400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44292653261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000259971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44292712719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000594584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44292743053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000303336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44292746746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44292747015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44292747052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44292747054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1812.44292747057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1812.44292747</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.805591669799e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.359143301441e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.692052942378e+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=785189000.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257650 IEndB=      257650 NGot=   939524096 MDV=   165428977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165428977 LenY=   165350136</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=  39340 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523412 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=784943377.</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= 39340 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 7.39D+02 1.67D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.46D+02 3.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 9.03D-01 8.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 5.30D-04 1.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 9.89D-08 3.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.22D-11 3.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.09D-15 3.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 591 with 123 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 243.72 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">370.733 6.817 241.734 -11.355 13.803 118.689</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">605.318 4.660 489.679 -34.698 42.165 196.601</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">PT4128.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 00:38:04 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-100.68927 -100.68878 -14.08867 -14.05828 -14.02061 -14.01408 -14.00952 -10.00650 -9.99180 -9.98364 -9.97314 -9.97178 -9.95964 -9.95880 -9.95592 -9.95356 -9.95274 -9.93339 -9.92313 -9.91963 -9.91611 -9.91565 -9.90508 -9.16789 -9.16741 -6.99367 -6.99315 -6.98011 -6.97975 -6.97963 -6.97931 -0.97279 -0.92394 -0.89074 -0.85363 -0.81744 -0.78861 -0.77691 -0.76977 -0.72472 -0.71577 -0.69876 -0.69248 -0.66723 -0.63813 -0.61750 -0.60811 -0.59729 -0.57964 -0.57396 -0.54815 -0.52677 -0.51182 -0.49457 -0.48048 -0.46725 -0.45142 -0.44273 -0.44004 -0.42831 -0.42615 -0.42248 -0.41574 -0.41207 -0.39781 -0.39360 -0.38690 -0.37781 -0.37378 -0.37045 -0.36469 -0.35337 -0.34974 -0.34775 -0.33733 -0.33061 -0.32945 -0.31881 -0.31617 -0.28127 -0.27109 -0.26308 -0.25618 -0.25501 -0.25352 -0.25224 -0.24449 -0.23520 -0.22320 -0.21451 -0.20370</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.08118 -0.06578 -0.05356 -0.04209 -0.03504 -0.02226 -0.01203 0.05987 0.06693 0.07910 0.08311 0.08468 0.08823 0.09050 0.09234 0.09863 0.10507 0.11192 0.11701 0.12619 0.12794 0.13118 0.14015 0.14275 0.15234 0.15273 0.15916 0.16389 0.16990 0.17660 0.17902 0.18638 0.18806 0.19374 0.20122 0.20466 0.21119 0.21651 0.22241 0.22633 0.23095 0.23843 0.24042 0.24595 0.25935 0.25986 0.27131 0.27205 0.27425 0.27743 0.27998 0.28825 0.29502 0.30189 0.30751 0.31324 0.31576 0.32211 0.32960 0.33292 0.34286 0.34461 0.35394 0.35541 0.36267 0.36764 0.36991 0.37533 0.38734 0.38905 0.39322 0.39705 0.40191 0.40823 0.40938 0.41588 0.41771 0.42906 0.44506 0.44599 0.46791 0.47263 0.47676 0.50070 0.50561 0.51315 0.51448 0.52432 0.53743 0.56103 0.56825 0.58812 0.59561 0.60726 0.61576 0.62073 0.63051 0.64369 0.64829 0.65774 0.66975 0.67551 0.67939 0.70051 0.71272 0.71784 0.72129 0.72831 0.73470 0.74915 0.76374 0.77442 0.78742 0.80559 0.82139 0.83867 0.85218 0.87376 0.87959 0.89652 0.90482 0.92049 0.92877 0.93516 0.94704 0.95527 0.96591 0.97874 0.99329 0.99617 1.02888 1.04289 1.05033 1.05697 1.06889 1.07578 1.07872 1.09332 1.11412 1.14571 1.15090 1.16867 1.17944 1.18450 1.18793 1.23348 1.25155 1.26856 1.29178 1.29281 1.29939 1.39726 1.44929 1.45832 1.46856 1.48170 1.51664 1.58228 5.90449 5.90534 5.90612 5.90743 5.92167 5.92567 8.65988 8.68402 22.28553 22.36328 22.44648 22.48401 22.49224 22.49854 22.54149 22.54644 22.57409 22.59620 22.61589 22.62571 22.64657 22.68796 22.72437 22.77162 31.47339 31.49605 31.51796 31.55437 31.57141 217.53351 217.56153</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl Cl N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.056588 -0.059254 -0.147029 -0.268756 -0.077974 -0.092650 -0.037399 0.213735 -0.092405 0.104867 -0.344395 -0.310874 0.464623 -0.249552 -0.588629 -0.592240 -0.507261 -0.360563 0.470185 -0.386603 -0.212618 -0.436757 -0.809969 0.236684 0.288194 0.273469 0.228798 0.274400 0.307006 0.255722 0.254369 0.309495 0.238016 0.298990 0.248942 0.231174 0.237189 0.236080 0.227872 0.231708</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl N N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.056588 -0.059254 -0.147029 -0.268756 -0.077974 -0.092650 -0.037399 0.213735 -0.092405 0.104867 0.180483 0.191392 0.464623 0.024848 -0.025901 -0.028376 -0.269245 -0.061573 0.470185 -0.137661 0.018556 -0.199568 -0.114310</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">1.87462782e+00 3.44853902e-01 -1.22987168e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.70733109e+02 6.81735332e+00 2.41734047e+02 -1.13548955e+01 1.38033519e+01 1.18688989e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.9810 -6.6725 -0.0028 -0.0024 -0.0024 4.1848 4.9007 17.9103 29.2354</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">-13.8160 17.7225 29.2204 32.1702 40.3422 41.7903 72.9122 75.2432 92.3767 100.3281 145.0189 181.7809 195.8287 206.0382 211.9619 222.3951 226.8984 239.8405 262.1171 318.9658 337.3750 377.4367 399.6648 400.8168 437.9080 456.3867 518.0664 536.0906 544.8977 573.1355 599.6463 620.2101 642.5154 665.3383 673.3644 685.8242 689.1491 696.4778 712.8971 774.1394 775.2236 786.9659 796.4950 818.0198 824.9741 848.3387 878.9053 903.4863 914.6043 930.5999 972.0354 985.2432 990.9278 999.6486 1002.9572 1039.1297 1041.4219 1049.7124 1056.4738 1084.6528 1098.1701 1103.1466 1125.0560 1158.2556 1189.5809 1199.1245 1207.7568 1229.4757 1251.4118 1257.1848 1262.9073 1282.2006 1291.1405 1305.8682 1313.1517 1320.9018 1328.5658 1360.5895 1364.8879 1370.9435 1381.7249 1392.8305 1399.3694 1423.1452 1437.9356 1440.2589 1451.2338 1454.9504 1460.6871 1471.5445 1475.8437 1480.0925 1492.6993 1524.0882 1570.2848 1601.4050 1619.2086 2979.8614 3030.0463 3033.9976 3058.6036 3060.9926 3065.7228 3089.5302 3098.5731 3103.2174 3130.6832 3132.7811 3154.3879 3154.6173 3158.8801 3163.8138 3188.2197 3247.2711</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">1.0537 4.3651 7.0714 7.1842 13.6502 8.7356 2.4022 6.5078 4.2714 2.5127 6.4112 7.3857 4.6340 3.7137 3.8222 5.6088 5.3985 4.1078 5.1002 5.2202 4.5016 4.1337 4.5697 4.0186 2.8264 5.3545 5.0587 4.4941 4.1108 4.4113 6.4149 6.4761 5.0560 7.4898 7.3580 6.8526 4.8703 2.2321 5.0758 1.1996 1.2180 4.8524 1.4271 2.2523 3.3473 6.3260 1.3726 5.0491 1.4124 1.4278 2.3110 1.5639 3.5626 1.5386 1.7524 2.2767 2.6598 1.5645 4.1059 2.0991 4.3727 1.7080 1.5804 3.8460 1.1170 1.8232 1.8735 2.2698 1.7257 1.2826 1.1917 3.0698 2.0464 1.5395 1.6412 1.5744 5.4601 1.2526 2.3909 1.5075 5.2750 1.7959 1.2487 2.6719 1.9074 1.1175 1.3958 1.1548 1.7977 1.0473 1.5567 1.3964 2.2929 7.7776 7.6098 6.0787 6.2767 1.0375 1.0600 1.0599 1.0977 1.0571 1.0569 1.0987 1.1036 1.1044 1.0885 1.0907 1.1117 1.0955 1.1115 1.0921 1.0959 1.0981</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0001 0.0008 0.0036 0.0044 0.0131 0.0090 0.0075 0.0217 0.0215 0.0149 0.0794 0.1438 0.1047 0.0929 0.1012 0.1634 0.1638 0.1392 0.2065 0.3129 0.3019 0.3470 0.4301 0.3804 0.3193 0.6571 0.7999 0.7610 0.7191 0.8537 1.3590 1.4677 1.2298 1.9535 1.9657 1.8990 1.3628 0.6379 1.5199 0.4236 0.4313 1.7706 0.5334 0.8880 1.3422 2.6824 0.6247 2.4283 0.6961 0.7285 1.2865 0.8945 2.0611 0.9059 1.0386 1.4484 1.6996 1.0157 2.7001 1.4550 3.1070 1.2246 1.1786 3.0400 0.9313 1.5446 1.6102 2.0215 1.5922 1.1944 1.1198 2.9735 2.0099 1.5468 1.6674 1.6185 5.6783 1.3662 2.6242 1.6694 5.9336 2.0528 1.4407 3.1884 2.3237 1.3658 1.7320 1.4402 2.2598 1.3362 1.9978 1.8024 3.0101 10.6442 11.0555 9.1847 9.6959 5.4279 5.7340 5.7482 6.0503 5.8357 5.8527 6.1788 6.2431 6.2660 6.2859 6.3069 6.5171 6.4230 6.5346 6.4410 6.5635 6.8220</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.5284 0.0683 0.0907 0.3433 0.5565 0.5486 0.9817 2.0521 1.0500 2.4347 1.3559 2.2504 2.3966 2.7564 0.9381 4.8573 3.5878 1.7450 2.3162 0.8799 2.1708 6.3676 9.1188 3.9647 5.3969 13.4697 1.5334 1.7985 3.9962 2.4481 0.0837 13.4099 14.7539 15.2200 51.0346 2.8633 56.3110 36.5973 16.5226 1.3595 32.9718 13.0537 58.4896 19.6161 13.1040 12.6452 10.0654 4.3115 5.4399 12.4172 26.4839 0.5521 5.8006 3.7102 18.9349 1.9878 1.1776 12.6198 1.3115 29.3182 11.0966 13.4659 23.9536 38.9818 3.3514 18.3655 38.1021 7.1595 17.8247 17.4115 31.1054 41.3561 111.2053 15.5447 8.4965 5.5290 142.7572 11.3233 67.6748 6.5744 10.6069 10.0183 12.0279 60.9830 30.4747 2.2094 66.8602 11.5590 19.9751 14.7359 7.0646 27.5867 183.8103 48.7143 855.9326 15.2696 47.1417 33.4080 0.5288 50.0668 18.4632 14.1190 28.1367 18.6620 1.8363 2.8260 11.0250 9.8472 9.1707 20.8265 9.3905 15.3409 6.5674 0.5009</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">17 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="1.531385"
                        z3="-0.640121"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.20439"
                        y3="1.942623"
                        z3="-1.233443"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.422036"
                        y3="2.098938"
                        z3="-1.139156"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.243495"
                        y3="-1.471526"
                        z3="-1.294487"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.222251"
                        y3="0.028714"
                        z3="-1.149775"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.609427"
                        y3="2.423682"
                        z3="0.084776"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.477057"
                        y3="2.28577"
                        z3="1.309439"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.273933"
                        y3="1.988463"
                        z3="1.342929"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.200265"
                        y3="-0.258604"
                        z3="1.394346"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.253878"
                        y3="-1.793992"
                        z3="1.158649"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.587211"
                        y3="1.759437"
                        z3="-0.7865"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.52805"
                        y3="-2.066532"
                        z3="0.989535"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.946479"
                        y3="-3.587583"
                        z3="-0.199607"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.96897"
                        y3="-2.594692"
                        z3="1.252845"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.709013"
                        y3="-0.946566"
                        z3="0.521357"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.236168"
                        y3="1.700406"
                        z3="-1.730903"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.33228"
                        y3="1.176423"
                        z3="-0.425098"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.183917"
                        y3="2.513877"
                        z3="-0.148488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">333.1106999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17Cl2N5/c1-12-3-2-4-13(9-12)23-11-21-14-15(19-10-20-16(14)23)22(7-5-17)8-6-18/h2-4,9-11H,5-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,15,16,11,12,17,20,14,19,13,9,8,10,1,2,6,7,5,3,4/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2/rA:40ClClNNN2N2N2C3C3C3CCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s4s7s9;s3;s3;s4;s4s5;s1s11;s2s12;s13;s13;s17;s6s7;s18;s19s21;s19;s11;s11;s12;s12;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
