<?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-KIMIK2121</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000158215</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.4525"
                        y3="-4.4869"
                        z3="-0.3659"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.3192"
                        y3="-0.3666"
                        z3="-0.4931"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.7588"
                        y3="-1.7449"
                        z3="0.4532"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.0230"
                        y3="1.4138"
                        z3="-0.1302"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.2054"
                        y3="3.0468"
                        z3="-0.3631"/>
                  <atom elementType="N" id="a6" x3="1.1599" y3="0.9154" z3="0.9037"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.2237"
                        y3="-0.5060"
                        z3="0.5795"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.2200"
                        y3="0.4125"
                        z3="-0.2891"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.2231"
                        y3="-1.4076"
                        z3="1.4706"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8186"
                        y3="1.9659"
                        z3="0.5217"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.2742"
                        y3="2.0761"
                        z3="0.8948"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2387"
                        y3="3.0719"
                        z3="-0.3329"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.8749"
                        y3="1.8735"
                        z3="-0.0647"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.1939"
                        y3="0.8191"
                        z3="0.5509"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1255"
                        y3="0.0104"
                        z3="-0.1863"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.2371"
                        y3="1.7309"
                        z3="-0.3337"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.9099"
                        y3="-0.3356"
                        z3="0.8454"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.6910"
                        y3="2.2225"
                        z3="-1.1593"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.8554"
                        y3="0.5356"
                        z3="-0.0015"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.4730"
                        y3="-0.6184"
                        z3="-1.3829"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.8796"
                        y3="-0.7550"
                        z3="0.9550"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.5744"
                        y3="-2.0085"
                        z3="-1.4384"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.9811"
                        y3="-2.1452"
                        z3="0.8995"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.3285"
                        y3="-2.7719"
                        z3="-0.2971"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.0576"
                        y3="-0.6717"
                        z3="-0.0562"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.3079"
                        y3="-1.3891"
                        z3="-0.3237"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-8.6329"
                        y3="-0.8868"
                        z3="-0.8564"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.4460"
                        y3="1.6904"
                        z3="1.9034"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.5336"
                        y3="3.1398"
                        z3="0.9558"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.5742"
                        y3="4.0402"
                        z3="0.0507"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.6290"
                        y3="2.9550"
                        z3="-1.3496"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.7018"
                        y3="3.7934"
                        z3="-0.8345"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.7914"
                        y3="2.5416"
                        z3="-0.7990"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.1531"
                        y3="2.1587"
                        z3="-2.1111"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.7303"
                        y3="1.9050"
                        z3="-1.2994"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.7197"
                        y3="3.2805"
                        z3="-0.8760"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.6608"
                        y3="-0.0655"
                        z3="-2.2983"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.6231"
                        y3="-0.3243"
                        z3="1.9162"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.6593"
                        y3="1.2194"
                        z3="-0.7258"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.7717"
                        y3="-1.4999"
                        z3="1.3055"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.7584"
                        y3="-2.2435"
                        z3="1.6701"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.8431"
                        y3="-2.4840"
                        z3="-2.3783"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.7894"
                        y3="-2.7278"
                        z3="1.7971"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.0034"
                        y3="-2.2857"
                        z3="-0.8750"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.4043"
                        y3="-1.6305"
                        z3="0.7407"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-9.4129"
                        y3="-1.6448"
                        z3="-0.7425"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.9418"
                        y3="0.0208"
                        z3="-0.3273"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.5475"
                        y3="-0.6236"
                        z3="-1.9158"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <formula concise="C 18 H 21 Cl 1 N 6 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">367.68459999999976</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/C18H21ClN6O2/c1-3-27-18(26)24-15-8-14-16(17(20)23-15)22-12(9-21-14)10-25(2)13-6-4-11(19)5-7-13/h4-8,21,24H,3,9-10,20H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,18,26,22,23,20,21,16,12,11,24,10,15,13,19,14,17,25,1,9,5,6,7,8,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1/rA:48ClOO1NNN2N2NNC3CCC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s4s10;s5s10;s5;s6s13;s4;s13;s7s9s14;s4;s7s8s16;s15;s15;s20;s21;s1s22s23;s2s3s8;s2;s26;s11;s11;s12;s12;s5;s16;s18;s18;s18;s20;s21;s8;s9;s9;s22;s23;s26;s26;s27;s27;s27;/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-16760.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=000158215.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000158215</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 16 16 14 14 14 14 14 14 12 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 0 0 2 2 2 2 2 2 0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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="50">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 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 18 20 20 21 21 22 22 23 23 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">24 25 26 25 11 15 18 12 13 32 10 14 17 19 19 25 39 17 40 41 11 12 28 29 30 31 14 16 17 20 21 19 33 34 35 36 22 37 23 38 24 42 24 43 27 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.7209 1.3695 1.4324 1.225 1.4318 1.4083 1.4694 1.4446 1.3834 1.0129 1.2974 1.4023 1.3512 1.3496 1.4 1.3897 1.0172 1.4184 1.0126 1.0125 1.5067 1.5132 1.0934 1.0966 1.0942 1.0953 1.398 1.3958 1.3902 1.3957 1.396 1.3861 1.0867 1.0951 1.0957 1.0956 1.3949 1.0858 1.395 1.0841 1.3949 1.0871 1.3947 1.0871 1.5138 1.0957 1.0957 1.0936 1.095 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">25 11 11 15 12 12 13 10 17 19 19 25 17 17 40 6 6 11 4 4 4 10 10 28 5 5 5 10 10 30 5 5 14 6 6 13 4 4 20 13 13 19 7 7 9 4 4 4 34 34 35 7 7 8 15 15 22 15 15 23 20 20 24 21 21 24 1 1 22 2 2 3 2 2 2 27 27 44 26 26 26 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 4 4 4 5 5 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">26 15 18 18 13 32 32 14 19 25 39 39 40 41 41 11 12 12 10 28 29 28 29 29 10 30 31 30 31 31 14 16 16 13 17 17 20 21 21 19 33 33 9 14 14 34 35 36 35 36 36 8 16 16 22 37 37 23 38 38 24 42 42 24 43 43 22 23 23 3 8 8 27 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">116.0461 121.841 118.9822 119.1738 119.6029 119.1306 119.2307 118.1416 116.2618 128.4363 116.0642 115.4995 118.2111 117.0547 118.4427 118.4757 124.298 117.169 107.1063 114.5206 111.3963 110.7576 108.2556 104.6962 112.4692 109.2204 109.5695 109.3474 108.0389 108.0955 119.9264 121.1555 118.8943 121.9546 120.0627 117.9587 120.0825 120.0658 119.8517 118.5045 120.2704 121.224 117.5315 124.3203 118.1478 110.6908 111.1779 111.2389 109.7475 107.0884 106.7397 118.4759 124.0486 117.4755 120.0785 122.4427 117.4742 120.069 123.2798 116.6426 120.0013 119.2277 120.7708 120.0027 119.2342 120.7629 119.9997 120.0035 119.9968 123.5417 109.1445 127.3138 109.0063 109.4392 109.4443 109.737 109.7513 109.448 110.9555 110.6029 110.6072 108.8422 108.8454 106.8739</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">26 26 25 25 25 15 15 15 18 18 18 11 11 18 18 11 11 11 15 15 15 13 13 13 32 32 32 12 12 32 32 14 14 10 10 19 19 17 17 25 25 39 39 19 19 39 39 40 40 41 41 6 6 6 12 12 12 6 6 6 11 11 11 5 5 16 16 5 5 14 14 6 6 13 13 4 4 21 21 4 4 20 20 13 13 33 33 15 15 37 37 15 15 38 38 20 20 42 42 21 21 43 43 2 2 2 44 44 44 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">25 25 26 26 26 11 11 11 11 11 11 15 15 15 15 18 18 18 18 18 18 12 12 12 12 12 12 13 13 13 13 10 10 14 14 17 17 19 19 19 19 19 19 25 25 25 25 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">3 8 27 44 45 10 28 29 10 28 29 20 21 20 21 34 35 36 34 35 36 10 30 31 10 30 31 14 16 14 16 11 12 13 17 9 14 8 16 7 16 7 16 2 3 2 3 7 14 7 14 4 28 29 4 28 29 5 30 31 5 30 31 6 17 6 17 19 33 19 33 7 9 7 9 22 37 22 37 23 38 23 38 7 8 7 8 24 42 24 42 24 43 24 43 1 23 1 23 1 22 1 22 46 47 48 46 47 48 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">0.0064 179.9619 -179.9976 -59.9757 59.9599 -78.0862 45.1415 163.7103 101.2762 -135.4962 -16.9273 159.3681 -20.6266 -19.9931 160.0123 -105.6726 132.0746 13.2603 73.707 -48.5458 -167.3601 -21.9881 -143.5799 98.1885 174.3561 52.7643 -65.4673 14.5179 -167.2773 178.1572 -3.638 -179.9064 -2.7415 -6.9817 174.839 179.2638 -0.502 -179.5665 0.3416 -0.0839 -179.998 179.9438 0.0297 -179.9615 -0.0081 0.011 179.9644 152.4958 -27.7236 0.7483 -179.4711 87.3747 -38.1477 -152.3968 -89.9928 144.4848 30.2357 16.8116 138.331 -104.2457 -165.9896 -44.4702 72.9531 1.101 179.3171 -177.1443 1.0718 -179.4435 0.9303 -1.2205 179.1532 178.0473 -1.7172 -0.2039 -179.9683 -179.9949 -0.7956 -0.0002 179.1991 179.9992 -1.104 0.0045 178.9014 0.5169 -179.5743 -179.8606 0.0483 -0.0055 179.8191 -179.2439 0.5807 -0.0031 179.8302 -178.9713 0.862 179.956 0.0069 0.1342 -179.8149 -179.9517 -0.0026 0.2176 -179.8334 -179.9999 -59.1067 59.1 60.1622 -178.9445 -60.7378 -60.1471 60.7461 178.9528</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">256</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 21736 NPrTT= 110375 LenC2= 16664 LenP2D= 50773.</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= 320 RedAO= T EigKep= 5.44D-04 NBF= 320</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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 16 out of a maximum of 256</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="138">0.00111 0.00292 0.00346 0.00583 0.00830 0.01030 0.01142 0.01263 0.01406 0.01473 0.01598 0.01682 0.01759 0.01815 0.01830 0.01854 0.02003 0.02052 0.02076 0.02095 0.02115 0.02134 0.02152 0.02155 0.02156 0.02158 0.02173 0.02177 0.02189 0.02209 0.02246 0.02315 0.02453 0.03032 0.05035 0.05466 0.05581 0.05658 0.05774 0.05817 0.06565 0.06947 0.07068 0.07222 0.07398 0.09693 0.10182 0.10860 0.11179 0.13578 0.13717 0.15237 0.15534 0.15947 0.15979 0.15999 0.15999 0.16000 0.16000 0.16003 0.16005 0.16014 0.16022 0.16053 0.16087 0.16124 0.20246 0.21760 0.22008 0.22017 0.22136 0.22337 0.23240 0.23632 0.24013 0.24311 0.24798 0.24916 0.24967 0.24984 0.25001 0.25015 0.25064 0.25115 0.25249 0.25756 0.26235 0.29342 0.30362 0.31078 0.31826 0.34040 0.34111 0.34146 0.34164 0.34180 0.34198 0.34207 0.34243 0.34291 0.34372 0.34396 0.34493 0.34556 0.35149 0.35159 0.35225 0.35389 0.35673 0.36981 0.37663 0.39380 0.41187 0.41694 0.42373 0.42498 0.43070 0.43721 0.44195 0.44789 0.45400 0.45489 0.45625 0.45795 0.46117 0.46236 0.46489 0.46662 0.47002 0.47201 0.47321 0.48227 0.49605 0.51164 0.53597 0.55052 0.67367 0.92778</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.09874712D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00172324 0.00000151 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000248 0.00000235 0.00000235</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="246">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 R43 R44 R45 R46 R47 R48 R49 R50 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
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                     </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">0.000097 0.000013 0.008180 0.001723</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">-3.252167e-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="50">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 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 18 20 20 21 21 22 22 23 23 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">24 25 26 25 11 15 18 12 13 32 10 14 17 19 19 25 39 17 40 41 11 12 28 29 30 31 14 16 17 20 21 19 33 34 35 36 22 37 23 38 24 42 24 43 27 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.8293 1.4238 1.4871 1.2455 1.4754 1.4067 1.4681 1.4768 1.3892 1.0195 1.3129 1.4104 1.3692 1.3546 1.4146 1.3957 1.0218 1.3735 1.0179 1.0169 1.523 1.533 1.108 1.1075 1.1075 1.1156 1.4296 1.4154 1.4299 1.4301 1.4319 1.4233 1.0956 1.1093 1.1101 1.1018 1.4103 1.0931 1.4092 1.0928 1.4061 1.0942 1.4074 1.0942 1.526 1.1054 1.1055 1.1053 1.1036 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">25 11 11 15 12 12 13 10 17 19 19 25 17 17 40 6 6 11 4 4 4 10 10 28 5 5 5 10 10 30 5 5 14 6 6 13 4 4 20 13 13 19 7 7 9 4 4 4 34 34 35 7 7 8 15 15 22 15 15 23 20 20 24 21 21 24 1 1 22 2 2 3 2 2 2 27 27 44 26 26 26 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 4 4 4 5 5 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">26 15 18 18 13 32 32 14 19 25 39 39 40 41 41 11 12 12 10 28 29 28 29 29 10 30 31 30 31 31 14 16 16 13 17 17 20 21 21 19 33 33 9 14 14 34 35 36 35 36 36 8 16 16 22 37 37 23 38 38 24 42 42 24 43 43 22 23 23 3 8 8 27 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">114.7511 120.3137 119.716 119.6089 121.6529 118.0324 118.6011 119.3966 117.2961 129.563 116.6848 113.7513 118.7872 118.6902 122.3752 119.1457 123.192 117.6386 114.2915 111.7491 107.3326 107.6376 108.7975 106.7471 110.0334 109.6448 111.9216 109.8825 108.7069 106.5827 117.4322 123.305 119.221 121.9818 119.7013 118.1019 120.8733 121.3413 117.7853 117.5249 121.1966 121.2757 117.0959 123.0898 119.8139 111.9092 112.0339 109.3886 107.7305 107.7286 107.876 118.2933 124.7532 116.9532 121.1401 120.7005 118.1589 120.9626 120.7859 118.2481 119.521 120.0586 120.4201 119.6763 119.8975 120.426 119.5015 119.584 120.9145 123.978 105.5344 130.4875 106.7658 108.6116 108.6311 112.3432 112.3591 108.015 109.7722 110.9428 110.9326 108.336 108.33 108.4458</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">26 26 25 25 25 15 15 15 18 18 18 11 11 18 18 11 11 11 15 15 15 13 13 13 32 32 32 12 12 32 32 14 14 10 10 19 19 17 17 25 25 39 39 19 19 39 39 40 40 41 41 6 6 6 12 12 12 6 6 6 11 11 11 5 5 16 16 5 5 14 14 6 6 13 13 4 4 21 21 4 4 20 20 13 13 33 33 15 15 37 37 15 15 38 38 20 20 42 42 21 21 43 43 2 2 2 44 44 44 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">25 25 26 26 26 11 11 11 11 11 11 15 15 15 15 18 18 18 18 18 18 12 12 12 12 12 12 13 13 13 13 10 10 14 14 17 17 19 19 19 19 19 19 25 25 25 25 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">3 8 27 44 45 10 28 29 10 28 29 20 21 20 21 34 35 36 34 35 36 10 30 31 10 30 31 14 16 14 16 11 12 13 17 9 14 8 16 7 16 7 16 2 3 2 3 7 14 7 14 4 28 29 4 28 29 5 30 31 5 30 31 6 17 6 17 19 33 19 33 7 9 7 9 22 37 22 37 23 38 23 38 7 8 7 8 24 42 24 42 24 43 24 43 1 23 1 23 1 22 1 22 46 47 48 46 47 48 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-0.0438 -179.9347 179.9752 -58.6661 58.5866 -73.1024 49.4427 166.1539 113.8254 -123.6296 -6.9183 -176.0403 3.8219 -2.9607 176.9015 -124.8034 114.0734 -5.4965 62.0752 -59.048 -178.6179 -28.8045 -149.7704 92.175 166.3242 45.3583 -72.6963 17.1933 -165.1815 -178.0185 -0.3933 175.8684 -5.9446 -8.931 176.4982 178.6467 -1.1439 -179.7262 0.4917 0.7946 -179.4063 -178.8153 0.9838 -179.2501 0.8689 0.369 -179.5119 -177.2559 2.542 -1.5626 178.2353 137.3006 12.5442 -102.7723 -40.9868 -165.7432 78.9403 23.4616 144.2849 -99.4276 -158.3258 -37.5025 78.7851 3.4447 178.0987 -174.2812 0.3728 -178.5471 2.0532 -0.9622 179.6381 175.5057 -4.2795 0.7257 -179.0595 179.7448 -0.0027 -0.1222 -179.8697 -179.7344 0.9487 0.1319 -179.185 0.5555 -179.2292 179.9547 0.1699 0.0265 -179.8203 179.7803 -0.0666 -0.0461 -179.869 179.2877 -0.5352 179.9832 0.0644 -0.1705 179.9107 -179.9734 -0.0547 -0.1515 179.7673 -179.9854 -60.2813 60.3243 61.0546 -179.2413 -58.6357 -60.9925 58.7117</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.4525"
                                 y3="-4.4869"
                                 z3="-0.3659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.3192"
                                 y3="-0.3666"
                                 z3="-0.4931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.7588"
                                 y3="-1.7449"
                                 z3="0.4532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.0230"
                                 y3="1.4138"
                                 z3="-0.1302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.2054"
                                 y3="3.0468"
                                 z3="-0.3631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.1599" y3="0.9154" z3="0.9037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.2237"
                                 y3="-0.5060"
                                 z3="0.5795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.2200"
                                 y3="0.4125"
                                 z3="-0.2891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.2231"
                                 y3="-1.4076"
                                 z3="1.4706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8186"
                                 y3="1.9659"
                                 z3="0.5217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.2742"
                                 y3="2.0761"
                                 z3="0.8948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2387"
                                 y3="3.0719"
                                 z3="-0.3329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.8749"
                                 y3="1.8735"
                                 z3="-0.0647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.1939"
                                 y3="0.8191"
                                 z3="0.5509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.1255"
                                 y3="0.0104"
                                 z3="-0.1863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.2371"
                                 y3="1.7309"
                                 z3="-0.3337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.9099"
                                 y3="-0.3356"
                                 z3="0.8454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.6910"
                                 y3="2.2225"
                                 z3="-1.1593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.8554"
                                 y3="0.5356"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.4730"
                                 y3="-0.6184"
                                 z3="-1.3829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.8796"
                                 y3="-0.7550"
                                 z3="0.9550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.5744"
                                 y3="-2.0085"
                                 z3="-1.4384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.9811"
                                 y3="-2.1452"
                                 z3="0.8995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.3285"
                                 y3="-2.7719"
                                 z3="-0.2971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.0576"
                                 y3="-0.6717"
                                 z3="-0.0562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.3079"
                                 y3="-1.3891"
                                 z3="-0.3237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-8.6329"
                                 y3="-0.8868"
                                 z3="-0.8564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.4460"
                                 y3="1.6904"
                                 z3="1.9034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.5336"
                                 y3="3.1398"
                                 z3="0.9558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.5742"
                                 y3="4.0402"
                                 z3="0.0507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.6290"
                                 y3="2.9550"
                                 z3="-1.3496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.7018"
                                 y3="3.7934"
                                 z3="-0.8345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.7914"
                                 y3="2.5416"
                                 z3="-0.7990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.1531"
                                 y3="2.1587"
                                 z3="-2.1111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.7303"
                                 y3="1.9050"
                                 z3="-1.2994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.7197"
                                 y3="3.2805"
                                 z3="-0.8760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.6608"
                                 y3="-0.0655"
                                 z3="-2.2983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.6231"
                                 y3="-0.3243"
                                 z3="1.9162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.6593"
                                 y3="1.2194"
                                 z3="-0.7258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.7717"
                                 y3="-1.4999"
                                 z3="1.3055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.7584"
                                 y3="-2.2435"
                                 z3="1.6701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.8431"
                                 y3="-2.4840"
                                 z3="-2.3783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.7894"
                                 y3="-2.7278"
                                 z3="1.7971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.0034"
                                 y3="-2.2857"
                                 z3="-0.8750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.4043"
                                 y3="-1.6305"
                                 z3="0.7407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-9.4129"
                                 y3="-1.6448"
                                 z3="-0.7425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.9418"
                                 y3="0.0208"
                                 z3="-0.3273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.5475"
                                 y3="-0.6236"
                                 z3="-1.9158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 Cl 1 N 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">367.68459999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21ClN6O2/c1-3-27-18(26)24-15-8-14-16(17(20)23-15)22-12(9-21-14)10-25(2)13-6-4-11(19)5-7-13/h4-8,21,24H,3,9-10,20H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,18,26,22,23,20,21,16,12,11,24,10,15,13,19,14,17,25,1,9,5,6,7,8,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1/rA:48ClOO1NNN2N2NNC3CCC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s4s10;s5s10;s5;s6s13;s4;s13;s7s9s14;s4;s7s8s16;s15;s15;s20;s21;s1s22s23;s2s3s8;s2;s26;s11;s11;s12;s12;s5;s16;s18;s18;s18;s20;s21;s8;s9;s9;s22;s23;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="320">0.74380 1.22406 0.97417 1.01010 1.08488 0.92263 1.80248 1.78340 1.80337 0.22765 0.22826 0.22702 0.91690 0.68436 0.93431 0.96827 0.53117 0.95630 1.13225 0.85945 0.94169 0.86560 1.00998 1.19150 1.27115 0.16719 0.38693 0.45683 1.13249 0.85919 0.97678 0.83506 1.28369 1.06780 1.04880 0.40601 0.24072 0.35235 1.15903 0.83121 0.80367 0.70975 1.13584 0.94120 1.03819 0.34034 0.03283 0.16528 1.15900 0.83129 0.80915 0.73102 0.95270 1.00490 1.19068 0.09652 0.20771 0.43521 1.15969 0.83029 0.88296 0.74836 0.96496 1.04023 0.94543 -0.01195 0.15674 0.28267 1.15959 0.83043 0.87561 0.73419 0.96536 1.08422 0.93208 -0.03195 0.20463 0.23723 1.15906 0.83116 0.82228 0.73024 0.98706 1.00953 1.15375 0.15229 0.17594 0.42028 1.15912 0.83125 0.82209 0.76762 0.99081 0.98552 1.15604 0.16868 0.25690 0.49912 1.17437 0.81398 0.76636 0.35683 0.90028 0.84887 0.81458 -0.09501 0.08415 0.16951 1.17419 0.81412 0.72733 0.71278 0.86809 0.92765 0.89577 0.09164 0.23691 0.16593 1.17420 0.81419 0.73229 0.62534 0.79268 0.94175 0.95185 0.07688 0.18276 0.20000 1.17434 0.81395 0.77088 0.22201 0.93871 0.85715 0.80648 -0.13733 -0.01792 0.13209 1.17405 0.81401 0.74645 0.31711 0.85854 0.92664 0.91231 0.02989 0.10064 0.21065 1.17435 0.81404 0.76899 0.25957 0.82152 0.83365 0.94625 0.18279 -0.09470 -0.19303 1.17410 0.81413 0.72909 0.54461 0.90827 0.90885 0.89801 0.13252 0.19711 0.28908 1.17437 0.81393 0.77412 0.30220 0.88678 0.88541 0.79039 0.07175 0.14846 0.14108 1.17423 0.81435 0.73476 0.70130 0.92280 0.89913 0.87849 0.19783 0.19407 0.14545 1.17433 0.81412 0.77738 0.20944 0.83485 0.92077 0.82479 -0.07972 0.12751 0.14677 1.17427 0.81408 0.74773 0.51955 0.81850 0.92620 0.91656 0.26309 0.04130 0.13782 1.17428 0.81407 0.75229 0.49429 0.80632 0.92313 0.92546 0.22896 0.02681 0.14740 1.17435 0.81404 0.75109 0.51869 0.78391 0.92510 0.92284 0.22358 0.01425 0.09062 1.17435 0.81404 0.75040 0.52279 0.78378 0.93122 0.91906 0.23242 0.04975 0.07248 1.17431 0.81402 0.74884 0.60975 0.86882 0.79007 0.95836 0.24420 -0.06403 0.04280 1.17440 0.81432 0.79880 0.11448 0.82747 0.87125 0.81299 0.10450 0.10876 0.14218 1.17434 0.81426 0.74955 0.57044 0.80667 0.83158 0.97787 0.02238 0.09228 0.17845 1.17419 0.81433 0.72706 0.67037 0.88262 0.92589 0.92811 0.13942 0.20801 0.21519 0.51760 0.23203 0.51841 0.25901 0.52032 0.25697 0.52041 0.24535 0.50020 0.19936 0.51848 0.26317 0.51865 0.26000 0.51465 0.23806 0.51610 0.25830 0.52043 0.23526 0.51951 0.23209 0.49462 0.18077 0.49261 0.17076 0.49429 0.19016 0.51700 0.23495 0.51699 0.22885 0.51788 0.25645 0.51787 0.25630 0.51189 0.27255 0.51295 0.26030 0.51300 0.26041</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7039 7.9724 -3.0459</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.5634</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.9691 -152.8677 -160.6159</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.6426 4.4077 -6.6690</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1818 0.2832 -7.4650 11.6426 4.4077 -6.6690</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-307.2969 188.8573 7.8034 -43.4139 102.9951 -45.9967 1.7839 20.1984 -4.6425 -9.8632</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15343.7823 -4153.4142 -780.9554 1028.4092 8.9371 516.4451 -98.4255 -7.7389 -4.2464 -3552.0405 -2834.5454 -801.9071 29.0229 65.1278 79.2287</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="5.792431"
                                 y3="-4.093083"
                                 z3="-1.7129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.696871"
                                 y3="-0.269103"
                                 z3="-0.445687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.521891"
                                 y3="-1.194126"
                                 z3="1.377706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.185795"
                                 y3="1.504002"
                                 z3="0.030829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.073831"
                                 y3="2.086736"
                                 z3="-1.104554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.849411"
                                 y3="0.772992"
                                 z3="1.211021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.713591"
                                 y3="-0.320671"
                                 z3="1.180288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.51512"
                                 y3="0.22972"
                                 z3="-0.27024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.958424"
                                 y3="-0.844052"
                                 z3="2.636241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.707056"
                                 y3="1.440342"
                                 z3="0.474339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.106106"
                                 y3="1.700518"
                                 z3="1.016934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.386594"
                                 y3="1.944834"
                                 z3="-0.937404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.968905"
                                 y3="1.292205"
                                 z3="-0.399343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.473578"
                                 y3="0.604602"
                                 z3="0.752047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.551274"
                                 y3="0.206999"
                                 z3="-0.372804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.338321"
                                 y3="1.175653"
                                 z3="-0.737787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.392301"
                                 y3="-0.184234"
                                 z3="1.512498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.981953"
                                 y3="2.653915"
                                 z3="-0.415437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.15225"
                                 y3="0.350964"
                                 z3="0.088739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.650725"
                                 y3="-0.002001"
                                 z3="-1.263155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.841151"
                                 y3="-0.945848"
                                 z3="0.093074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.025333"
                                 y3="-1.300162"
                                 z3="-1.667251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.217638"
                                 y3="-2.241984"
                                 z3="-0.312076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.306354"
                                 y3="-2.409504"
                                 z3="-1.188035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.537184"
                                 y3="-0.490138"
                                 z3="0.350307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.925076"
                                 y3="-0.952472"
                                 z3="0.040194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-9.042866"
                                 y3="-0.594929"
                                 z3="-0.935191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.244296"
                                 y3="1.059688"
                                 z3="1.91024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.164323"
                                 y3="2.750245"
                                 z3="1.365133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.877684"
                                 y3="2.92265"
                                 z3="-1.108469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.823629"
                                 y3="1.235032"
                                 z3="-1.678795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.415304"
                                 y3="2.60928"
                                 z3="-1.910594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.753483"
                                 y3="1.693286"
                                 z3="-1.609622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.970773"
                                 y3="2.761662"
                                 z3="-1.519434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.041645"
                                 y3="2.576631"
                                 z3="-0.094032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.564148"
                                 y3="3.577651"
                                 z3="0.01608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.227247"
                                 y3="0.844041"
                                 z3="-1.646272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.985016"
                                 y3="-0.841991"
                                 z3="0.764304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.815354"
                                 y3="0.731609"
                                 z3="-1.108174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.008821"
                                 y3="-0.726572"
                                 z3="2.930892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.632069"
                                 y3="-1.378076"
                                 z3="3.179438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.871415"
                                 y3="-1.439849"
                                 z3="-2.346884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.661367"
                                 y3="-3.110637"
                                 z3="0.05295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.732128"
                                 y3="-2.040278"
                                 z3="0.077779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.137928"
                                 y3="-0.607275"
                                 z3="1.068578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-9.984457"
                                 y3="-1.07972"
                                 z3="-0.618816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-9.206865"
                                 y3="0.496063"
                                 z3="-0.964496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.800988"
                                 y3="-0.939219"
                                 z3="-1.955461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 Cl 1 N 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">367.68459999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21ClN6O2/c1-3-27-18(26)24-15-8-14-16(17(20)23-15)22-12(9-21-14)10-25(2)13-6-4-11(19)5-7-13/h4-8,21,24H,3,9-10,20H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,18,26,22,23,20,21,16,12,11,24,10,15,13,19,14,17,25,1,9,5,6,7,8,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1/rA:48ClOO1NNN2N2NNC3CCC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s4s10;s5s10;s5;s6s13;s4;s13;s7s9s14;s4;s7s8s16;s15;s15;s20;s21;s1s22s23;s2s3s8;s2;s26;s11;s11;s12;s12;s5;s16;s18;s18;s18;s20;s21;s8;s9;s9;s22;s23;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 13.122931 0.000000 12.081791 2.358179 0.000000 6.078588 11.036457 10.165290 0.000000 8.542440 7.060364 6.826934 4.446694 0.000000 7.527380 7.795962 6.670144 3.613681 2.817833 0.000000 9.744437 4.302671 2.947617 7.228569 4.240807 3.727201 0.000000 11.270027 2.244915 2.399302 8.798884 4.885656 5.591732 2.377492 0.000000 8.662868 6.539008 4.746756 6.226115 4.833794 2.813245 2.339730 4.717065 0.000000 7.217554 8.625233 7.746881 2.518908 2.466230 1.312864 4.810577 6.382435 4.122749 0.000000 6.945081 10.105297 9.107768 1.475381 3.842118 2.447580 6.162853 7.867855 5.061363 1.522971 0.000000 7.514602 8.395577 7.933471 2.994551 1.476793 2.505496 5.140881 6.181986 5.103718 1.533046 2.614546 0.000000 8.743136 5.937123 5.483559 5.176953 1.389158 2.483773 2.853162 3.704211 3.711937 2.818871 4.333390 2.502761 0.000000 8.210181 6.397445 5.395584 4.799878 2.409043 1.410429 2.461134 4.185650 2.425667 2.351754 3.753043 2.847931 1.429632 0.000000 4.671941 11.258453 10.319694 1.406666 5.045836 4.066035 7.447738 9.067002 6.365205 3.213776 2.500096 3.654318 5.625900 5.164544 0.000000 9.737533 4.601044 4.497364 6.577436 2.468300 3.757874 2.461468 2.419059 4.167420 4.231357 5.744241 3.808737 1.415425 2.454174 6.966923 0.000000 8.792193 5.655100 4.253418 6.013371 3.707375 2.456103 1.369228 3.619601 1.373465 3.650074 4.902401 4.272846 2.452402 1.429895 6.247680 2.794285 0.000000 6.918256 12.039098 11.329321 1.468102 5.133958 4.822981 8.403327 9.802663 7.539005 3.604082 2.545478 3.701601 6.104689 5.943528 2.484894 7.474996 7.239001 0.000000 10.149028 3.637917 3.108688 7.428307 3.730082 4.177428 1.354620 1.414561 3.568011 4.994826 6.469146 4.918790 2.427169 2.771207 7.718680 1.423284 2.326144 8.468945 0.000000 4.118167 12.377509 11.542212 2.467481 6.095779 5.456628 8.719734 10.216848 7.719792 4.544421 3.817390 4.698840 6.800048 6.475809 1.430105 8.092449 7.572429 2.867015 8.913168 0.000000 4.119967 10.573465 9.454019 2.474756 5.094896 3.626945 6.673644 8.446373 5.432677 3.223914 2.897769 3.929730 5.328039 4.631957 1.431913 6.586119 5.475750 3.810290 7.112622 2.450462 0.000000 2.802987 12.822237 11.942419 3.759083 6.999107 6.274758 9.243196 10.742128 8.215895 5.544752 4.973009 5.707939 7.566196 7.191451 2.473859 8.771788 8.147232 4.276728 9.488821 1.410264 2.827531 0.000000 2.805147 11.092187 9.940412 3.761782 6.146750 4.770205 7.345783 9.075909 6.118693 4.525592 4.306401 5.092670 6.276809 5.589536 2.472351 7.405542 6.247785 4.956277 7.822996 2.824148 1.409204 2.447711 0.000000 1.829260 12.215147 11.194242 4.249331 7.012099 5.978971 8.619263 10.211229 7.504877 5.526277 5.157060 5.864094 7.328272 6.801203 2.842681 8.455597 7.557558 5.132286 8.988788 2.433167 2.435231 1.406136 1.407363 0.000000 12.066408 1.423846 1.245544 9.930507 6.213302 6.566956 2.947925 1.395668 5.129892 7.498076 8.941466 7.451576 4.960634 5.196148 10.138336 3.767165 4.315590 11.005620 2.542397 11.314188 9.392923 11.765138 9.932988 11.119028 0.000000 14.181212 1.487131 2.760911 12.357489 8.496427 9.018851 5.372016 3.622395 7.435418 9.934385 11.387683 9.800881 7.322573 7.645654 12.536915 6.028765 6.740550 13.409139 4.947845 13.671302 11.766347 14.058810 12.216072 13.367955 2.451928 0.000000 15.261978 2.418567 4.255090 13.428931 9.362884 10.214430 6.679086 4.650021 8.841685 11.031316 12.517084 10.734246 8.308866 8.815801 13.629381 6.937208 8.043072 14.405578 6.053306 14.709206 12.929748 15.102446 13.376921 14.465709 3.735411 1.525998 0.000000 6.794938 10.302567 9.066935 2.148492 4.599324 2.511291 6.159111 8.102585 4.670563 2.137713 1.108042 3.513349 4.810333 3.920600 2.765422 6.179896 4.817009 3.312067 6.688494 4.121714 2.771372 5.108962 4.097208 5.087896 9.052610 11.502205 12.720401 0.000000 7.950622 10.470849 9.539839 2.092103 4.126165 3.048294 6.634347 8.246292 5.615312 2.152438 1.107502 3.018391 4.724704 4.267784 3.378189 6.097598 5.421781 2.546270 6.876395 4.545873 3.967031 5.812618 5.370741 6.142474 9.340566 11.766067 12.864569 1.778067 0.000000 8.056742 9.173308 8.825113 2.939038 2.123012 3.325419 6.069378 6.987306 6.021164 2.175232 2.742256 1.107500 3.356230 3.789895 3.881243 4.578657 5.216801 3.192021 5.774696 4.776333 4.501577 5.945365 5.725650 6.339872 8.291889 10.603306 11.474398 3.801430 2.793541 0.000000 6.643896 8.739674 8.318634 2.928308 2.157663 3.084415 5.583989 6.570724 5.539128 2.166039 3.021320 1.115562 3.072217 3.403468 3.194136 4.267417 4.747723 3.685690 5.353982 4.043473 3.459212 4.907306 4.437210 5.064865 7.827837 10.137916 11.044565 3.863963 3.654973 1.782204 0.000000 9.137654 7.063223 7.166313 5.114770 1.019488 3.836135 4.839451 5.016129 5.735345 3.399814 4.668682 2.153003 2.079673 3.333435 5.727360 2.669973 4.525020 5.600702 4.072860 6.635863 5.896697 7.538219 6.895953 7.645107 6.399353 8.537466 9.254901 5.512956 4.854275 2.449367 2.637255 0.000000 10.321113 4.555878 4.992530 7.133056 2.755074 4.667313 3.441106 2.653174 5.261908 4.929837 6.421342 4.201832 2.193253 3.458422 7.556338 1.095628 3.889156 7.885801 2.201198 8.580487 7.304342 9.275325 8.109655 9.053817 4.044459 6.038816 6.726598 6.983140 6.707217 4.817697 4.600515 2.529172 0.000000 6.906524 12.102578 11.581782 2.145044 5.106435 5.328773 8.708543 9.897140 8.088645 4.046339 3.322073 3.721868 6.220425 6.281201 2.831438 7.519923 7.639347 1.109298 8.624452 2.857595 4.197840 4.199090 5.202057 5.192629 11.157387 13.510372 14.421863 4.200012 3.403545 3.124421 3.501501 5.402412 7.798314 0.000000 6.867891 13.057246 12.251530 2.147162 6.217733 5.649387 9.309802 10.815929 8.255691 4.516952 3.258713 4.772834 7.133778 6.859510 2.813197 8.520621 8.091160 1.110055 9.461221 2.858149 4.157529 4.183875 5.156898 5.157426 11.986317 14.406314 15.437254 3.760769 3.230834 4.299696 4.701385 6.707694 8.968367 1.792421 0.000000 7.958530 11.908875 11.240643 2.107935 4.998949 4.805545 8.337732 9.681101 7.544236 3.597369 2.578997 3.697576 6.000876 5.895706 3.393035 7.347243 7.202106 1.101842 8.364184 3.953606 4.581560 5.362995 5.839169 6.151974 10.894747 13.285454 14.264157 3.416137 2.112831 2.985083 3.983830 5.426302 7.729260 1.785772 1.788061 0.000000 4.956682 13.027407 12.302065 2.723186 6.445257 6.090180 9.449052 10.847548 8.533665 5.028388 4.191389 5.014595 7.317123 7.121118 2.199188 8.619992 8.312201 2.518205 9.551353 1.093135 3.452895 2.153791 3.916906 3.412269 12.007006 14.365231 15.354238 4.646857 4.699328 4.850623 4.421061 6.878184 9.020869 2.296102 2.333617 3.605820 0.000000 4.958601 9.774008 8.536260 2.735605 4.628889 2.714505 5.737503 7.646626 4.365189 2.631787 2.557897 3.635541 4.641375 3.748954 2.201490 5.887706 4.489248 4.195343 6.288526 3.452851 1.092841 3.919937 2.153585 3.414284 8.539502 10.934654 12.149867 2.235347 3.646547 4.348102 3.410509 5.534304 6.707722 4.705847 4.665479 4.752549 4.377858 0.000000 11.669124 2.231686 3.222925 9.105745 4.931371 6.121269 3.280512 1.021844 5.601719 6.748962 8.258595 6.321806 3.951186 4.725206 9.410085 2.543630 4.407265 10.008115 2.084084 10.492903 8.898985 11.043602 9.543110 10.598204 2.034913 3.718232 4.434128 8.612573 8.594613 7.042543 6.682450 4.850769 2.329717 10.002926 11.059250 9.866050 11.056275 8.174849 0.000000 8.145450 7.521760 5.763659 5.552741 4.919996 2.431716 3.262039 5.623859 1.017931 3.689739 4.375749 4.898815 4.015206 2.598480 5.693843 4.752551 2.066183 6.881690 4.385349 7.067257 4.773683 7.594099 5.525165 6.918214 6.121559 8.447123 9.843626 3.834157 4.949450 5.755512 5.328286 5.894725 5.839718 7.522908 7.513740 6.911836 7.879472 3.683092 6.458561 0.000000 9.296743 6.326419 4.290780 7.215791 5.725872 3.828772 2.506869 4.774649 1.016878 5.139143 6.050162 6.091178 4.514184 3.341457 7.305109 4.729162 2.064324 8.539635 3.853952 8.641140 6.298301 9.062685 6.867028 8.263194 4.903299 7.045419 8.512544 5.597543 6.583320 7.014325 6.509424 6.579357 5.798787 9.100238 9.232616 8.541613 9.486523 5.238104 5.741750 1.782905 0.000000 2.933564 13.750767 12.943222 4.640295 7.887752 7.336204 10.274524 11.694148 9.300156 6.551748 5.945985 6.597422 8.528052 8.229950 3.462969 9.708207 9.206542 4.905044 10.469629 2.175306 3.921726 1.094198 3.438954 2.175449 12.733818 14.995727 15.999098 6.125911 6.714052 6.745548 5.751650 8.347579 10.148831 4.685062 4.679313 6.006861 2.474260 5.014083 11.951159 8.686708 10.141661 0.000000 2.936811 10.752491 9.474187 4.644395 6.504169 4.932627 7.049461 8.838404 5.757888 4.970745 4.938096 5.631446 6.405389 5.602634 3.461201 7.415781 6.019441 5.932402 7.642600 3.918328 2.172612 3.438786 1.094185 2.176606 9.569157 11.785733 12.988562 4.584221 6.026510 6.397732 5.026038 7.293299 8.184872 6.218588 6.167038 6.749042 5.011045 2.471888 9.379012 5.225649 6.387265 4.342252 0.000000 13.796168 2.117271 2.700173 12.433866 8.779503 9.101733 5.418329 3.952614 7.338920 10.068276 11.504038 10.003140 7.554752 7.754778 12.495409 6.332498 6.759936 13.561953 5.166571 13.603435 11.624922 13.887427 11.957825 13.104985 2.700924 1.105425 2.198449 11.552039 11.972428 10.880549 10.253083 8.894264 6.447769 13.673822 14.527980 13.518999 14.358127 10.805758 4.194928 8.353944 6.875284 14.815634 11.443689 0.000000 14.626769 2.117547 2.698815 12.546257 8.775526 9.093827 5.433052 3.951928 7.352476 10.073211 11.478540 10.062492 7.560272 7.766022 12.796737 6.330658 6.773442 13.600329 5.170619 13.997510 12.023501 14.441704 12.539477 13.750966 2.700649 1.105459 2.198672 11.534392 11.794141 10.840314 10.496417 8.880350 6.438756 13.779898 14.579068 13.415070 14.691323 11.129581 4.191702 8.357749 6.883027 15.415543 12.104614 1.788813 0.000000 16.099303 3.390470 4.890162 14.418519 10.415512 11.142420 7.528507 5.634694 9.597927 12.009878 13.482144 11.770736 9.324932 9.755666 14.594644 7.972720 8.897726 15.426432 7.016163 15.685521 13.844571 16.045596 14.252874 15.359076 4.589667 2.165995 1.105309 13.637195 13.838175 12.528731 12.079426 10.336638 7.807575 15.466940 16.446283 15.289084 16.357746 13.045182 5.499092 10.610878 9.180312 16.948048 13.812473 2.545761 2.545618 0.000000 15.703479 2.674829 4.682059 13.467366 9.271578 10.292630 6.886927 4.750305 9.099340 11.048782 12.529406 10.692102 8.295615 8.901045 13.773890 6.905805 8.225917 14.362463 6.147254 14.868936 13.169977 15.353831 13.716407 14.802899 4.020928 2.179596 1.103639 12.791138 12.788854 11.347964 11.078272 9.091333 6.595124 14.368240 15.414394 14.145618 15.453081 12.386327 4.400170 10.079571 8.835277 16.253303 13.402794 3.113553 2.548210 1.790876 0.000000 14.932300 2.675029 4.682676 13.363054 9.275976 10.299926 6.875459 4.751321 9.088377 11.044693 12.553176 10.636778 8.291097 8.891555 13.494500 6.908074 8.214949 14.326610 6.144231 14.498610 12.807038 14.833514 13.186453 14.204499 4.021276 2.179458 1.103626 12.807348 12.954040 11.387075 10.848337 9.105688 6.604695 14.267027 15.366518 14.244857 15.136825 12.096135 4.403958 10.076428 8.829110 15.685282 12.808555 2.547324 3.113623 1.790798 1.790749 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3167515 0.0576945 0.0529445</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= 299 299 300 300 300 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 21736 NPrTT= 110375 LenC2= 16030 LenP2D= 48841.</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= 320 RedAO= T EigKep= 6.12D-04 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 281 281 281 283 283 MxSgAt= 48 MxSgA2= 48.</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">-1635.41659257138</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.37283883207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043753739311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.72324999615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.350411164081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.71197899409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011271002063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.88879944444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176820450346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.91426027954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025460835104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.91571284152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001452561981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.91603957043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326728910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.91607213613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032565695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.91607488230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002746172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.91607134870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003533596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.91607143981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.91607169031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000250498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.91607196866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000278354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.91607202439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.91607202682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.91607202702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.91607202703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1635.91607203</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">1.630754257436e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.837275799495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.070073310088e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1335818726.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      330326 IEndB=      330326 NGot=  2818572288 MDV=  1499291483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1499291483 LenY=  1499188642</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=  51360 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.76920382e-01 3.13656990e+00 -1.19834658e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">17 8 8 7 7 7 7 7 7 6 6 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003410582 -0.049020735 -0.001948901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009439046 0.032637280 -0.015578759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006880139 -0.034057964 0.015559675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030208543 -0.000117588 -0.013700478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007181624 -0.007944504 0.007075292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002849289 -0.007415400 0.008517403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005756294 -0.006275482 0.002763692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010352410 0.005206718 -0.004783107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016570605 0.015430981 -0.013898045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000179861 0.007307953 0.014435552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015209932 0.012950349 0.009022235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005038061 0.006117229 -0.004291154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008137488 0.017667742 -0.008816969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018112420 0.006004642 -0.002580651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003983757 0.034367581 0.003785532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002595249 0.019087858 -0.008558511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013709044 -0.045989045 0.021014864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005865704 -0.002695424 0.003447982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008348896 -0.017480526 0.008068476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005577988 -0.007077581 -0.014798380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002702681 -0.014639713 0.015157516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003202142 -0.002735558 -0.007598931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002395445 -0.000667332 0.008267630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001734709 0.027890157 -0.001196335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019242775 0.010910600 0.000256525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018453812 -0.016552082 0.002089585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001011187 0.009555493 -0.003490236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000576196 -0.007464703 0.005175997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006404292 0.004879484 -0.003029547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005671981 0.007981424 0.001565670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010013484 0.001673178 -0.012590588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002680821 0.003595391 -0.001520719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003657578 0.004552414 -0.003124622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000614986 0.000729092 -0.011347379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005801560 -0.004193547 -0.003130851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002140233 0.003886590 0.004489518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000337196 0.004904237 -0.002651997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002864169 0.005452472 0.001691214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003158974 0.002060461 -0.001682069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006968378 0.004307548 0.003889139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005358065 -0.003944454 -0.000731757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001123618 -0.003916677 -0.003854893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021210 -0.004191122 0.003771282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003922671 -0.007103451 0.000325230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002520906 -0.004755821 0.006101943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003808891 -0.005131172 0.001129488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003153807 0.004282320 0.004089761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000517631 -0.000069308 -0.006786322</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049020735</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011306478</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">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">-1635.95252701663</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95265836594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131349305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95265770045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000665492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271628340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058582955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271543960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000843800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271688197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001442367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271701683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271707533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271707628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271707649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271707654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271707652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1635.95271708</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.629078109035e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.660922518516e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.982712652543e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1335818726.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      330326 IEndB=      330326 NGot=  2818572288 MDV=  1499291483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1499291483 LenY=  1499188642</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=  51360 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="320">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                     <array dataType="xsd:string" dictRef="x:label" size="320">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 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 V V V V V 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="320">-100.689549 -18.790817 -18.742313 -14.040861 -14.033397 -14.031128 -14.010348 -14.001246 -13.976581 -10.041394 -9.983229 -9.974141 -9.963871 -9.956314 -9.953661 -9.952563 -9.950039 -9.949342 -9.949326 -9.941198 -9.924536 -9.913527 -9.912152 -9.908055 -9.905061 -9.902947 -9.891937 -9.168566 -6.994252 -6.980534 -6.980426 -0.999056 -0.919506 -0.904740 -0.887997 -0.876538 -0.858421 -0.839977 -0.802220 -0.794537 -0.748151 -0.736105 -0.703398 -0.693778 -0.681682 -0.671607 -0.663602 -0.646473 -0.617734 -0.596996 -0.583182 -0.568728 -0.556147 -0.539889 -0.529263 -0.511696 -0.501630 -0.486944 -0.484395 -0.474046 -0.466614 -0.450980 -0.442860 -0.429589 -0.427930 -0.423222 -0.421275 -0.410641 -0.408408 -0.402107 -0.395675 -0.392463 -0.388909 -0.382908 -0.380401 -0.373552 -0.368950 -0.367433 -0.365102 -0.353529 -0.351684 -0.344557 -0.341809 -0.331893 -0.325469 -0.312416 -0.307206 -0.306114 -0.301485 -0.292087 -0.281357 -0.256815 -0.242276 -0.241141 -0.230594 -0.230490 -0.222418 -0.217105 -0.194988 -0.185115 -0.171729 -0.169704 -0.074045 -0.041656 -0.023802 -0.020520 -0.018023 -0.003003 0.024794 0.038724 0.056955 0.059929 0.065793 0.068794 0.083295 0.090999 0.093725 0.094303 0.102113 0.106611 0.111743 0.113344 0.114862 0.119333 0.128306 0.132898 0.139418 0.141733 0.145429 0.147339 0.156609 0.158511 0.167382 0.168757 0.172562 0.176256 0.185052 0.188154 0.191922 0.194407 0.197353 0.199757 0.203215 0.209387 0.216576 0.228268 0.234249 0.242894 0.247703 0.250962 0.259700 0.263064 0.264447 0.270039 0.273634 0.274153 0.279789 0.281737 0.291900 0.293971 0.298694 0.303632 0.307726 0.313487 0.314963 0.320629 0.322500 0.327881 0.332087 0.337969 0.341591 0.352093 0.354165 0.363752 0.366226 0.368665 0.375364 0.377960 0.378862 0.391257 0.396191 0.397933 0.404688 0.408119 0.411388 0.419235 0.422104 0.427010 0.427832 0.434788 0.440763 0.447121 0.450570 0.456562 0.465964 0.470292 0.472577 0.482925 0.491613 0.499985 0.505963 0.517245 0.525903 0.534211 0.543204 0.550390 0.558644 0.562764 0.584552 0.592250 0.601765 0.607929 0.614914 0.619233 0.624907 0.636199 0.638930 0.657644 0.672218 0.684944 0.690034 0.698548 0.702086 0.720127 0.724327 0.730914 0.748577 0.757362 0.770780 0.782776 0.798716 0.801847 0.819471 0.825494 0.832766 0.835676 0.848881 0.857545 0.867844 0.870465 0.873793 0.899045 0.909177 0.917697 0.922040 0.927103 0.947752 0.964043 0.977399 0.986411 0.990277 0.999432 1.004786 1.009806 1.028395 1.037055 1.058557 1.064971 1.068130 1.073267 1.077375 1.082117 1.084728 1.099155 1.106218 1.124174 1.135265 1.142737 1.162863 1.174490 1.185648 1.205044 1.244234 1.252238 1.277960 1.290601 1.319515 1.339975 1.341785 1.373272 1.393926 1.472208 1.483963 1.519754 1.541985 1.550187 1.575632 1.669686 1.725238 5.888046 5.919520 5.923143 8.817539 22.276418 22.316720 22.392136 22.468080 22.497081 22.527228 22.536129 22.545027 22.571176 22.589009 22.612085 22.621593 22.626005 22.634900 22.689258 22.704004 22.750824 22.779230 31.473198 31.513448 31.516238 31.555094 31.567133 31.592947 41.520637 41.543335 217.718834</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="320">137.016923 29.116444 29.117104 22.044090 22.046576 22.047221 22.045458 22.045592 22.045132 15.959299 15.957590 15.955715 15.955725 15.957888 15.955179 15.957278 15.956554 15.956948 15.960025 15.957675 15.952633 15.954891 15.954868 15.954852 15.954669 15.953603 15.956628 21.398092 20.479200 20.497583 20.497361 2.409565 2.774360 1.796297 1.902586 1.828027 1.961335 2.040676 1.987189 1.928141 2.192489 1.755561 1.633760 1.545759 1.677132 1.842485 1.707688 1.637417 1.747110 1.754266 1.597852 1.682114 1.466849 1.572349 1.611777 1.493541 1.396771 1.637965 1.465796 1.428878 1.537002 1.306522 1.453832 1.158075 1.419828 1.483559 1.711049 1.188269 1.198137 1.552003 1.516390 1.271596 1.331404 1.567264 1.853919 1.553348 1.363492 1.360232 1.281589 1.655272 1.331057 1.302623 1.080900 1.811403 1.305004 1.364477 1.383600 1.339783 1.989445 1.574402 1.597635 2.369573 2.255049 1.870936 1.596331 1.644551 1.972179 1.867030 2.174551 1.625781 1.605659 1.629769 1.755588 1.385776 1.648785 2.098934 1.768367 2.631258 2.196218 1.271696 1.878909 1.254785 1.767243 1.446370 1.394269 1.282710 1.359664 1.328996 1.349405 1.548474 1.142443 1.454013 1.504219 1.813649 1.431973 1.594927 1.501218 1.626875 1.798654 1.310274 1.533927 1.269420 1.073261 1.154824 1.543413 1.399306 1.361901 1.473294 1.527022 1.221461 1.265864 1.263977 2.048420 1.648016 1.765670 1.555112 1.951876 1.702318 1.337590 1.475483 1.450943 1.596624 1.265163 1.668851 1.828550 1.516560 1.667928 1.809618 1.467985 1.457920 1.451510 1.847721 2.077434 2.124455 1.537643 1.707546 2.017665 2.025993 1.531483 1.833453 1.320165 1.675736 1.885638 1.680138 1.678860 1.899163 1.971303 1.673262 1.788916 2.199131 2.041485 1.676671 1.877293 1.851323 2.204388 2.078366 2.050054 2.098789 1.768686 2.019398 2.506919 2.079683 2.225560 2.400799 2.054170 2.430334 2.125562 2.012769 2.377836 2.072115 2.378918 2.521220 2.102495 2.190164 2.058608 2.466188 2.710977 2.260840 2.194739 2.278442 3.043066 3.102754 2.938928 2.406010 2.092405 2.507496 2.527545 2.597235 2.595986 2.318262 2.175359 3.061702 2.371545 2.348068 2.378869 2.248413 2.644293 2.491105 2.498958 2.651325 2.690245 2.814055 2.665689 2.575778 2.751424 2.835995 2.761454 2.788861 2.751865 2.805180 2.986082 2.723799 2.682476 2.780591 2.799421 2.761399 2.943424 2.840493 2.953470 2.899428 3.037384 2.908436 2.937369 2.774206 2.957107 2.807920 2.793700 2.766405 2.479162 2.673661 2.713797 2.730838 2.635003 3.054153 2.909924 2.716824 2.810896 2.994060 2.945578 2.759314 2.844334 2.719409 2.736070 2.708236 2.836317 2.947151 2.868302 3.095464 2.890819 3.160748 2.932533 3.901566 3.063294 3.826526 4.008190 4.112369 4.129845 5.065541 5.306326 16.520096 16.515893 16.581149 34.858532 57.409278 57.409182 57.396200 57.417558 57.405041 57.402784 57.399622 57.404263 57.407469 57.401727 57.399424 57.381779 57.385849 57.390821 57.399270 57.397257 57.387500 57.382734 80.071314 80.070796 80.072566 80.069942 80.066722 80.070676 105.848376 105.844126 561.916028</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.629078109035D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10193S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 04:27:21 2017</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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl O O N N N N N N C C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.023135 -0.282553 -0.202901 -0.157329 -0.418175 0.000625 0.008601 -0.441586 -0.637151 0.166068 -0.614402 -0.491942 0.439640 -0.090288 0.486574 -0.595774 0.011504 -0.662407 0.249751 -0.359097 -0.293006 -0.218469 -0.250281 -0.187145 0.230841 -0.217825 -0.685172 0.250373 0.222583 0.222702 0.234244 0.300435 0.218353 0.221342 0.247288 0.225604 0.244314 0.248394 0.324614 0.336631 0.315551 0.248053 0.254156 0.225662 0.225830 0.215560 0.226755 0.226589</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="97">-14.03113 -14.01035 -14.00125 -13.97658 -10.04139 -9.98323 -9.97414 -9.96387 -9.95631 -9.95366 -9.95256 -9.95004 -9.94934 -9.94933 -9.94120 -9.92454 -9.91353 -9.91215 -9.90805 -9.90506 -9.90295 -9.89194 -9.16857 -6.99425 -6.98053 -6.98043 -0.99906 -0.91951 -0.90474 -0.88800 -0.87654 -0.85842 -0.83998 -0.80222 -0.79454 -0.74815 -0.73611 -0.70340 -0.69378 -0.68168 -0.67161 -0.66360 -0.64647 -0.61773 -0.59700 -0.58318 -0.56873 -0.55615 -0.53989 -0.52926 -0.51170 -0.50163 -0.48694 -0.48439 -0.47405 -0.46661 -0.45098 -0.44286 -0.42959 -0.42793 -0.42322 -0.42127 -0.41064 -0.40841 -0.40211 -0.39568 -0.39246 -0.38891 -0.38291 -0.38040 -0.37355 -0.36895 -0.36743 -0.36510 -0.35353 -0.35168 -0.34456 -0.34181 -0.33189 -0.32547 -0.31242 -0.30721 -0.30611 -0.30148 -0.29209 -0.28136 -0.25682 -0.24228 -0.24114 -0.23059 -0.23049 -0.22242 -0.21710 -0.19499 -0.18512 -0.17173 -0.16970</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="218">-0.07405 -0.04166 -0.02380 -0.02052 -0.01802 -0.00300 0.02479 0.03872 0.05696 0.05993 0.06579 0.06879 0.08329 0.09100 0.09373 0.09430 0.10211 0.10661 0.11174 0.11334 0.11486 0.11933 0.12831 0.13290 0.13942 0.14173 0.14543 0.14734 0.15661 0.15851 0.16738 0.16876 0.17256 0.17626 0.18505 0.18815 0.19192 0.19441 0.19735 0.19976 0.20322 0.20939 0.21658 0.22827 0.23425 0.24289 0.24770 0.25096 0.25970 0.26306 0.26445 0.27004 0.27363 0.27415 0.27979 0.28174 0.29190 0.29397 0.29869 0.30363 0.30773 0.31349 0.31496 0.32063 0.32250 0.32788 0.33209 0.33797 0.34159 0.35209 0.35417 0.36375 0.36623 0.36867 0.37536 0.37796 0.37886 0.39126 0.39619 0.39793 0.40469 0.40812 0.41139 0.41923 0.42210 0.42701 0.42783 0.43479 0.44076 0.44712 0.45057 0.45656 0.46596 0.47029 0.47258 0.48293 0.49161 0.49998 0.50596 0.51725 0.52590 0.53421 0.54320 0.55039 0.55864 0.56276 0.58455 0.59225 0.60176 0.60793 0.61491 0.61923 0.62491 0.63620 0.63893 0.65764 0.67222 0.68494 0.69003 0.69855 0.70209 0.72013 0.72433 0.73091 0.74858 0.75736 0.77078 0.78278 0.79872 0.80185 0.81947 0.82549 0.83277 0.83568 0.84888 0.85755 0.86784 0.87047 0.87379 0.89904 0.90918 0.91770 0.92204 0.92710 0.94775 0.96404 0.97740 0.98641 0.99028 0.99943 1.00479 1.00981 1.02840 1.03706 1.05856 1.06497 1.06813 1.07327 1.07738 1.08212 1.08473 1.09916 1.10622 1.12417 1.13526 1.14274 1.16286 1.17449 1.18565 1.20504 1.24423 1.25224 1.27796 1.29060 1.31951 1.33998 1.34178 1.37327 1.39393 1.47221 1.48396 1.51975 1.54199 1.55019 1.57563 1.66969 1.72524 5.88805 5.91952 5.92314 8.81754 22.27642 22.31672 22.39214 22.46808 22.49708 22.52723 22.53613 22.54503 22.57118 22.58901 22.61209 22.62159 22.62601 22.63490 22.68926 22.70400 22.75082 22.77923 31.47320 31.51345 31.51624 31.55509 31.56713 31.59295 41.52064 41.54333 217.71883</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="320">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  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="320">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="320">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="320">0.74383 1.22403 0.97446 1.01057 1.08527 0.92866 1.80145 1.78512 1.80110 0.22774 0.22873 0.22790 0.90326 0.69833 0.89735 0.95359 0.63626 0.95217 1.13240 0.85932 0.94782 0.89950 0.98082 1.23739 1.19680 0.19517 0.45379 0.42633 1.13254 0.85914 0.97986 0.84465 1.28520 1.05178 1.04095 0.41881 0.32957 0.27120 1.15907 0.83122 0.80362 0.71853 1.04708 0.93950 1.11100 0.22940 0.03823 0.27327 1.15905 0.83129 0.80872 0.74828 0.93860 1.11799 1.06944 0.09869 0.36155 0.30502 1.15969 0.83034 0.87775 0.76272 0.94231 0.89853 1.09955 -0.03468 0.23262 0.29778 1.15961 0.83044 0.87445 0.74296 0.98909 0.99681 0.98497 0.05059 0.27096 0.12622 1.15909 0.83115 0.82205 0.74201 0.97586 1.10821 1.05155 0.14491 0.35424 0.25514 1.15905 0.83132 0.81888 0.75002 1.01614 1.11582 1.02520 0.19899 0.41777 0.29524 1.17442 0.81406 0.76552 0.38575 0.88696 0.79062 0.86058 -0.06813 0.12393 0.07291 1.17429 0.81412 0.72820 0.70651 0.82426 0.95940 0.86712 0.07377 0.29372 0.16088 1.17427 0.81420 0.72841 0.66614 0.77805 0.95115 0.91948 0.06405 0.21236 0.16941 1.17440 0.81400 0.77042 0.26024 0.90968 0.80467 0.85835 -0.14746 0.09021 0.01195 1.17411 0.81410 0.74080 0.38370 0.84565 0.91885 0.89519 0.01177 0.18184 0.14881 1.17441 0.81413 0.76630 0.30452 0.87977 0.84583 0.84542 -0.02178 -0.09923 0.05663 1.17416 0.81420 0.72763 0.56376 0.89040 0.89144 0.90063 0.11373 0.26367 0.23172 1.17440 0.81397 0.77633 0.28114 0.89032 0.82138 0.83848 0.12340 0.17131 0.06368 1.17425 0.81438 0.73339 0.71248 0.91170 0.83565 0.93998 0.18503 0.14735 0.20162 1.17440 0.81418 0.77673 0.24346 0.83118 0.84631 0.87169 -0.05053 0.16406 0.07095 1.17431 0.81413 0.74604 0.53655 0.86616 0.92624 0.84262 0.16262 0.09583 0.20006 1.17432 0.81411 0.74852 0.53003 0.88755 0.89550 0.85120 0.19696 -0.00837 0.24244 1.17438 0.81407 0.75205 0.53167 0.87562 0.90258 0.83683 0.17613 -0.04826 0.20249 1.17439 0.81406 0.75230 0.53755 0.85549 0.93913 0.81966 0.08498 0.12275 0.13046 1.17446 0.81404 0.74454 0.65060 0.89933 0.76913 0.87642 0.08531 -0.04185 0.14801 1.17451 0.81433 0.79990 0.14488 0.81885 0.81549 0.83119 0.10081 0.13475 0.10577 1.17444 0.81424 0.75003 0.59560 0.73430 0.91218 0.92807 0.02548 0.15656 0.12213 1.17422 0.81436 0.72616 0.68090 0.88957 0.92734 0.90180 0.16137 0.21987 0.17978 0.50907 0.22872 0.51131 0.25756 0.51421 0.26046 0.50944 0.24031 0.49742 0.20039 0.51321 0.26851 0.51152 0.25980 0.51040 0.25279 0.51375 0.26232 0.51769 0.24024 0.51445 0.21525 0.49082 0.17522 0.48573 0.17952 0.48719 0.18231 0.51265 0.23958 0.51218 0.23668 0.51337 0.25936 0.51340 0.25997 0.50752 0.28111 0.50904 0.26382 0.50900 0.26327</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl O O N N N N N N C C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.079810 -0.329334 -0.213705 -0.150917 -0.438618 -0.066599 -0.026092 -0.444207 -0.628455 0.193375 -0.602290 -0.477505 0.453536 -0.114831 0.434023 -0.571341 0.045591 -0.655829 0.257570 -0.364554 -0.332243 -0.217565 -0.230780 -0.119980 0.259516 -0.213039 -0.675351 0.262209 0.231124 0.225326 0.250249 0.302191 0.218285 0.228678 0.236807 0.223933 0.242065 0.270309 0.333954 0.334751 0.330500 0.247769 0.251139 0.227273 0.226634 0.211375 0.227138 0.227725</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">1.27413682e-01 2.67278640e+00 -9.89102466e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3239 6.7935 -2.5140</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2510</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.2996 -162.5074 -160.0140</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.8539 14.3430 -12.1126</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9741 -3.2337 -0.7403 21.8539 14.3430 -12.1126</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-361.3934 133.8395 77.5393 -60.3844 157.3516 -46.3744 -30.1868 35.3387 22.9224 -30.3830</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18911.7360 -3161.0916 -1329.3084 1474.6399 891.8614 799.7848 -314.7777 856.8026 -309.2960 -4221.7466 -3843.8462 -743.2100 -129.9767 398.8196 186.3525</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">-1635.9527171</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.229E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.755E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.9546185,-2.4042006,-0.5504179,16.2478636,10.6636485,-9.005416</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H21Cl1N6O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1274137 2.6727864 -0.9891025</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="5.7924311"
                        y3="-4.09308293"
                        z3="-1.71289996">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001673 -0.000021563 -0.000016640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020176 -0.000023902 0.000024033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002697 -0.000038502 0.000020502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000048189 -0.000092064 0.000079740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006602 0.000030627 -0.000008902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004901 0.000013190 -0.000026003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000042230 0.000006595 -0.000052742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004287 -0.000031600 -0.000008475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000025370 0.000028684 0.000002473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000040529 -0.000001255 0.000041326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000054339 -0.000013019 -0.000084000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000035880 -0.000009974 -0.000008295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000042980 -0.000036423 0.000007506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009666 0.000017247 0.000003156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000049081 0.000123680 -0.000003298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000022660 -0.000004574 -0.000036923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000076287 -0.000041150 0.000008659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000018547 0.000001072 -0.000002174</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a6 a14" order="S"/>
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                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">367.68459999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H21ClN6O2/c1-3-27-18(26)24-15-8-14-16(17(20)23-15)22-12(9-21-14)10-25(2)13-6-4-11(19)5-7-13/h4-8,21,24H,3,9-10,20H2,1-2H3">
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2121</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000158215</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H21ClN6O2)]</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">
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                        y3="2.08674"
                        z3="-1.10455"/>
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                        x3="1.70706"
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                        z3="0.47434"/>
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                        x3="3.10611"
                        y3="1.70052"
                        z3="1.01693"/>
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                        id="a12"
                        x3="1.38659"
                        y3="1.94483"
                        z3="-0.9374"/>
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                        x3="-0.96891"
                        y3="1.29221"
                        z3="-0.39934"/>
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                        id="a14"
                        x3="-0.47358"
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                        z3="0.75205"/>
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                        id="a15"
                        x3="4.55127"
                        y3="0.2070"
                        z3="-0.3728"/>
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                        id="a18"
                        x3="4.98195"
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                        x3="-3.15225"
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                        y3="-0.0020"
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                        y3="1.05969"
                        z3="1.91024"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.16432"
                        y3="2.75025"
                        z3="1.36513"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.87768"
                        y3="2.92265"
                        z3="-1.10847"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.82363"
                        y3="1.23503"
                        z3="-1.6788"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.4153"
                        y3="2.60928"
                        z3="-1.91059"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.75348"
                        y3="1.69329"
                        z3="-1.60962"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.97077"
                        y3="2.76166"
                        z3="-1.51943"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.04164"
                        y3="2.57663"
                        z3="-0.09403"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.56415"
                        y3="3.57765"
                        z3="0.01608"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.22725"
                        y3="0.84404"
                        z3="-1.64627"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.98502"
                        y3="-0.84199"
                        z3="0.7643"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.81535"
                        y3="0.73161"
                        z3="-1.10817"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.00882"
                        y3="-0.72657"
                        z3="2.93089"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.63207"
                        y3="-1.37808"
                        z3="3.17944"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.87142"
                        y3="-1.43985"
                        z3="-2.34688"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.66137"
                        y3="-3.11064"
                        z3="0.05295"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.73213"
                        y3="-2.04028"
                        z3="0.07778"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.13793"
                        y3="-0.60728"
                        z3="1.06858"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-9.98446"
                        y3="-1.07972"
                        z3="-0.61882"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-9.20687"
                        y3="0.49606"
                        z3="-0.9645"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.80099"
                        y3="-0.93922"
                        z3="-1.95546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
               </bondArray>
               <formula concise="C 18 H 21 Cl 1 N 6 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">367.68459999999976</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/C18H21ClN6O2/c1-3-27-18(26)24-15-8-14-16(17(20)23-15)22-12(9-21-14)10-25(2)13-6-4-11(19)5-7-13/h4-8,21,24H,3,9-10,20H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,18,26,22,23,20,21,16,12,11,24,10,15,13,19,14,17,25,1,9,5,6,7,8,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1/rA:48ClOO1NNN2N2NNC3CCC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s4s10;s5s10;s5;s6s13;s4;s13;s7s9s14;s4;s7s8s16;s15;s15;s20;s21;s1s22s23;s2s3s8;s2;s26;s11;s11;s12;s12;s5;s16;s18;s18;s18;s20;s21;s8;s9;s9;s22;s23;s26;s26;s27;s27;s27;/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-18450.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=000158215-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000158215</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 16 16 14 14 14 14 14 14 12 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 0 0 2 2 2 2 2 2 0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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">0.000192 0.000057 0.083776 0.024692</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">-1.601879e-05</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">2413.1790392577</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">744</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">102</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="5.792431"
                                 y3="-4.093083"
                                 z3="-1.7129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.696871"
                                 y3="-0.269103"
                                 z3="-0.445687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.521891"
                                 y3="-1.194126"
                                 z3="1.377706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.185795"
                                 y3="1.504002"
                                 z3="0.030829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.073831"
                                 y3="2.086736"
                                 z3="-1.104554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.849411"
                                 y3="0.772992"
                                 z3="1.211021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.713591"
                                 y3="-0.320671"
                                 z3="1.180288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.51512"
                                 y3="0.22972"
                                 z3="-0.27024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.958424"
                                 y3="-0.844052"
                                 z3="2.636241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.707056"
                                 y3="1.440342"
                                 z3="0.474339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.106106"
                                 y3="1.700518"
                                 z3="1.016934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.386594"
                                 y3="1.944834"
                                 z3="-0.937404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.968905"
                                 y3="1.292205"
                                 z3="-0.399343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.473578"
                                 y3="0.604602"
                                 z3="0.752047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.551274"
                                 y3="0.206999"
                                 z3="-0.372804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.338321"
                                 y3="1.175653"
                                 z3="-0.737787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.392301"
                                 y3="-0.184234"
                                 z3="1.512498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.981953"
                                 y3="2.653915"
                                 z3="-0.415437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.15225"
                                 y3="0.350964"
                                 z3="0.088739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.650725"
                                 y3="-0.002001"
                                 z3="-1.263155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.841151"
                                 y3="-0.945848"
                                 z3="0.093074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.025333"
                                 y3="-1.300162"
                                 z3="-1.667251">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.217638"
                                 y3="-2.241984"
                                 z3="-0.312076">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.306354"
                                 y3="-2.409504"
                                 z3="-1.188035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.537184"
                                 y3="-0.490138"
                                 z3="0.350307">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.925076"
                                 y3="-0.952472"
                                 z3="0.040194">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-9.042866"
                                 y3="-0.594929"
                                 z3="-0.935191">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="3.244296"
                                 y3="1.059688"
                                 z3="1.91024">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="3.164323"
                                 y3="2.750245"
                                 z3="1.365133">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.877684"
                                 y3="2.92265"
                                 z3="-1.108469">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.823629"
                                 y3="1.235032"
                                 z3="-1.678795">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.415304"
                                 y3="2.60928"
                                 z3="-1.910594">
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                                 x3="-2.753483"
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
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                                 y3="2.761662"
                                 z3="-1.519434">
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                           <atom elementType="H"
                                 id="a35"
                                 x3="6.041645"
                                 y3="2.576631"
                                 z3="-0.094032">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.564148"
                                 y3="3.577651"
                                 z3="0.01608">
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                                 id="a37"
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                                 y3="0.844041"
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                           <atom elementType="H"
                                 id="a38"
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                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.815354"
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                                 z3="-1.108174">
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                           </atom>
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                                 id="a40"
                                 x3="0.008821"
                                 y3="-0.726572"
                                 z3="2.930892">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a41"
                                 x3="-1.632069"
                                 y3="-1.378076"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
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                                 y3="-1.439849"
                                 z3="-2.346884">
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                                 id="a43"
                                 x3="3.661367"
                                 y3="-3.110637"
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                                 id="a44"
                                 x3="-7.732128"
                                 y3="-2.040278"
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.137928"
                                 y3="-0.607275"
                                 z3="1.068578">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-9.984457"
                                 y3="-1.07972"
                                 z3="-0.618816">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-9.206865"
                                 y3="0.496063"
                                 z3="-0.964496">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.800988"
                                 y3="-0.939219"
                                 z3="-1.955461">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 Cl 1 N 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">367.68459999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21ClN6O2/c1-3-27-18(26)24-15-8-14-16(17(20)23-15)22-12(9-21-14)10-25(2)13-6-4-11(19)5-7-13/h4-8,21,24H,3,9-10,20H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,18,26,22,23,20,21,16,12,11,24,10,15,13,19,14,17,25,1,9,5,6,7,8,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1/rA:48ClOO1NNN2N2NNC3CCC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s4s10;s5s10;s5;s6s13;s4;s13;s7s9s14;s4;s7s8s16;s15;s15;s20;s21;s1s22s23;s2s3s8;s2;s26;s11;s11;s12;s12;s5;s16;s18;s18;s18;s20;s21;s8;s9;s9;s22;s23;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.543630 4.407265 10.008115 2.084084 10.492903 8.898985 11.043602 9.543111 10.598205 2.034913 3.718232 4.434127 8.612573 8.594614 7.042543 6.682450 4.850770 2.329718 10.002926 11.059250 9.866051 11.056275 8.174849 0.000000 8.145449 7.521760 5.763659 5.552741 4.919996 2.431715 3.262039 5.623858 1.017931 3.689739 4.375749 4.898814 4.015205 2.598480 5.693842 4.752551 2.066184 6.881690 4.385349 7.067256 4.773683 7.594099 5.525166 6.918213 6.121560 8.447123 9.843626 3.834156 4.949450 5.755511 5.328286 5.894725 5.839718 7.522908 7.513739 6.911835 7.879472 3.683091 6.458561 0.000000 9.296743 6.326419 4.290780 7.215792 5.725872 3.828773 2.506870 4.774649 1.016879 5.139144 6.050163 6.091178 4.514184 3.341458 7.305109 4.729162 2.064325 8.539635 3.853953 8.641140 6.298301 9.062686 6.867028 8.263194 4.903299 7.045419 8.512544 5.597543 6.583321 7.014325 6.509425 6.579358 5.798787 9.100239 9.232616 8.541614 9.486524 5.238104 5.741750 1.782906 0.000000 2.933563 13.750767 12.943222 4.640294 7.887752 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11.972428 10.880548 10.253082 8.894264 6.447769 13.673822 14.527980 13.518999 14.358127 10.805757 4.194927 8.353943 6.875283 14.815633 11.443689 0.000000 14.626769 2.117547 2.698815 12.546257 8.775526 9.093827 5.433052 3.951928 7.352476 10.073210 11.478540 10.062492 7.560272 7.766022 12.796737 6.330658 6.773442 13.600329 5.170618 13.997510 12.023501 14.441704 12.539477 13.750965 2.700649 1.105459 2.198671 11.534391 11.794141 10.840313 10.496417 8.880350 6.438756 13.779898 14.579068 13.415070 14.691323 11.129580 4.191701 8.357749 6.883027 15.415542 12.104614 1.788814 0.000000 16.099303 3.390471 4.890162 14.418519 10.415512 11.142421 7.528507 5.634695 9.597927 12.009878 13.482145 11.770736 9.324933 9.755666 14.594644 7.972720 8.897727 15.426433 7.016163 15.685521 13.844571 16.045597 14.252875 15.359077 4.589667 2.165995 1.105309 13.637195 13.838175 12.528732 12.079426 10.336639 7.807576 15.466940 16.446284 15.289085 16.357746 13.045182 5.499092 10.610879 9.180312 16.948048 13.812473 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H21ClN6O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.957196"
                                 y3="3.763429"
                                 z3="-0.485665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.777534"
                                 y3="0.610408"
                                 z3="-0.796221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.709751"
                                 y3="1.140541"
                                 z3="1.23843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.920774"
                                 y3="-1.927817"
                                 z3="0.156155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.255593"
                                 y3="-2.032931"
                                 z3="-1.3670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.541537"
                                 y3="-1.185554"
                                 z3="1.199462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.944479"
                                 y3="0.12955"
                                 z3="1.098362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.64685"
                                 y3="-0.052775"
                                 z3="-0.551232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.290114"
                                 y3="0.287442"
                                 z3="2.745324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.420705"
                                 y3="-1.776113"
                                 z3="0.423631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.754726"
                                 y3="-2.214085"
                                 z3="1.013555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.191538"
                                 y3="-2.016956"
                                 z3="-1.072933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.162742"
                                 y3="-1.309551"
                                 z3="-0.603089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.728492"
                                 y3="-0.856775"
                                 z3="0.681539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.385843"
                                 y3="-0.608619"
                                 z3="0.007365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.491623"
                                 y3="-1.048749"
                                 z3="-1.014777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.664025"
                                 y3="-0.146621"
                                 z3="1.49705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.689497"
                                 y3="-3.037383"
                                 z3="-0.421121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.326421"
                                 y3="-0.321174"
                                 z3="-0.120639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.564329"
                                 y3="-0.32727"
                                 z3="-0.75238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.701282"
                                 y3="0.494927"
                                 z3="0.610635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.038582"
                                 y3="0.992544"
                                 z3="-0.900768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.177386"
                                 y3="1.812802"
                                 z3="0.461001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.341825"
                                 y3="2.051651"
                                 z3="-0.292459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.677331"
                                 y3="0.619533"
                                 z3="0.107554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="8.003997"
                                 y3="1.282717"
                                 z3="-0.2909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="9.054898"
                                 y3="1.166325"
                                 z3="-1.391231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.852342"
                                 y3="-1.741015"
                                 z3="2.010766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.728876"
                                 y3="-3.308592"
                                 z3="1.18072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.643026"
                                 y3="-2.982876"
                                 z3="-1.372456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.724802"
                                 y3="-1.224112"
                                 z3="-1.648698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.556496"
                                 y3="-2.390767"
                                 z3="-2.272962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.860187"
                                 y3="-1.385986"
                                 z3="-1.989883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.763623"
                                 y3="-2.959284"
                                 z3="-1.525182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.721715"
                                 y3="-3.084301"
                                 z3="-0.015478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.189655"
                                 y3="-3.990512"
                                 z3="-0.18499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.125221"
                                 y3="-1.133921"
                                 z3="-1.231607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.788513"
                                 y3="0.337454"
                                 z3="1.190599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.9030"
                                 y3="-0.387698"
                                 z3="-1.482028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.357924"
                                 y3="0.059406"
                                 z3="3.084743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.97723"
                                 y3="0.766878"
                                 z3="3.321566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.943919"
                                 y3="1.187328"
                                 z3="-1.4836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.639325"
                                 y3="2.643375"
                                 z3="0.927774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.757951"
                                 y3="2.33412"
                                 z3="-0.05431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.31864"
                                 y3="0.786225"
                                 z3="0.645335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="9.992586"
                                 y3="1.652588"
                                 z3="-1.065656">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
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                                 y3="0.108511"
                                 z3="-1.618137">
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                           <atom elementType="H"
                                 id="a48"
                                 x3="8.712084"
                                 y3="1.658671"
                                 z3="-2.31755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 Cl 1 N 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">367.68459999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21ClN6O2/c1-3-27-18(26)24-15-8-14-16(17(20)23-15)22-12(9-21-14)10-25(2)13-6-4-11(19)5-7-13/h4-8,21,24H,3,9-10,20H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,18,26,22,23,20,21,16,12,11,24,10,15,13,19,14,17,25,1,9,5,6,7,8,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1/rA:48ClOO1NNN2N2NNC3CCC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s4s10;s5s10;s5;s6s13;s4;s13;s7s9s14;s4;s7s8s16;s15;s15;s20;s21;s1s22s23;s2s3s8;s2;s26;s11;s11;s12;s12;s5;s16;s18;s18;s18;s20;s21;s8;s9;s9;s22;s23;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3167515 0.0576945 0.0529445</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= 21736 NPrTT= 110375 LenC2= 16030 LenP2D= 48841.</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= 320 RedAO= T EigKep= 6.12D-04 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 282 282 285 285 285 MxSgAt= 48 MxSgA2= 48.</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">-1635.49153906060</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.41917308750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.072365973102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.75487343204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.335700344541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.63596317642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.118910255628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.90764879096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.271685614543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95078461003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043135819069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95217351534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001388905312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95270803040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000534515057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95279094802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082917624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95280036664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009418617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271314496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000087221676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271302723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000117735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271390809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000880866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271427796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000369863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271436368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271436965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271436999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.95271437001</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">-1635.95271437006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1635.95271437</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.629078225958e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.660922702839e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.982712723253e+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=1335819254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      330854 IEndB=      330854 NGot=  2818572288 MDV=  1499290955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1499290955 LenY=  1499188114</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=  51360 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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 2818571484 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=1335502835.</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= 51360 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 8.98D+02 1.57D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 2.36D+02 2.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 1.11D+00 1.69D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 1.14D-03 3.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 1.80D-07 4.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 1.89D-11 3.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 3.30D-15 6.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 705 with 147 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 289.55 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">416.416 29.843 247.742 16.441 24.669 204.491</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">640.752 85.500 476.136 60.508 91.229 427.831</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">PT4328.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 04:36:32 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-100.68954 -18.79082 -18.74233 -14.04086 -14.03341 -14.03114 -14.01034 -14.00125 -13.97657 -10.04141 -9.98323 -9.97413 -9.96388 -9.95631 -9.95366 -9.95256 -9.95004 -9.94934 -9.94933 -9.94120 -9.92452 -9.91352 -9.91214 -9.90804 -9.90505 -9.90296 -9.89194 -9.16856 -6.99425 -6.98053 -6.98042 -0.99906 -0.91951 -0.90474 -0.88800 -0.87654 -0.85842 -0.83998 -0.80222 -0.79453 -0.74815 -0.73611 -0.70340 -0.69378 -0.68168 -0.67161 -0.66360 -0.64647 -0.61773 -0.59699 -0.58318 -0.56873 -0.55615 -0.53989 -0.52926 -0.51169 -0.50163 -0.48695 -0.48439 -0.47405 -0.46661 -0.45098 -0.44286 -0.42959 -0.42793 -0.42322 -0.42127 -0.41064 -0.40841 -0.40211 -0.39568 -0.39246 -0.38891 -0.38291 -0.38040 -0.37355 -0.36895 -0.36743 -0.36510 -0.35353 -0.35169 -0.34456 -0.34180 -0.33189 -0.32547 -0.31241 -0.30721 -0.30612 -0.30149 -0.29209 -0.28136 -0.25681 -0.24228 -0.24114 -0.23059 -0.23049 -0.22242 -0.21710 -0.19499 -0.18512 -0.17173 -0.16970</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="218">-0.07404 -0.04165 -0.02379 -0.02052 -0.01802 -0.00300 0.02479 0.03872 0.05695 0.05994 0.06579 0.06879 0.08330 0.09099 0.09373 0.09430 0.10212 0.10661 0.11173 0.11335 0.11487 0.11934 0.12831 0.13290 0.13942 0.14173 0.14543 0.14734 0.15661 0.15850 0.16738 0.16875 0.17257 0.17626 0.18505 0.18817 0.19191 0.19441 0.19736 0.19977 0.20321 0.20937 0.21659 0.22826 0.23422 0.24289 0.24767 0.25091 0.25969 0.26306 0.26445 0.27004 0.27365 0.27416 0.27979 0.28174 0.29190 0.29402 0.29872 0.30363 0.30773 0.31348 0.31497 0.32064 0.32249 0.32787 0.33205 0.33797 0.34162 0.35212 0.35415 0.36377 0.36623 0.36868 0.37533 0.37795 0.37889 0.39127 0.39621 0.39796 0.40467 0.40817 0.41140 0.41929 0.42210 0.42705 0.42785 0.43479 0.44075 0.44715 0.45055 0.45657 0.46599 0.47030 0.47261 0.48295 0.49161 0.50003 0.50598 0.51725 0.52594 0.53421 0.54318 0.55036 0.55862 0.56278 0.58454 0.59224 0.60178 0.60793 0.61495 0.61920 0.62497 0.63619 0.63891 0.65762 0.67221 0.68494 0.68999 0.69855 0.70211 0.72013 0.72434 0.73091 0.74855 0.75737 0.77077 0.78278 0.79869 0.80185 0.81948 0.82546 0.83275 0.83566 0.84891 0.85757 0.86787 0.87047 0.87379 0.89905 0.90919 0.91772 0.92202 0.92710 0.94776 0.96402 0.97740 0.98640 0.99029 0.99941 1.00477 1.00980 1.02844 1.03704 1.05853 1.06498 1.06814 1.07326 1.07737 1.08212 1.08475 1.09916 1.10621 1.12416 1.13528 1.14274 1.16288 1.17452 1.18564 1.20500 1.24425 1.25224 1.27794 1.29061 1.31953 1.33997 1.34178 1.37325 1.39391 1.47218 1.48397 1.51970 1.54198 1.55020 1.57563 1.66967 1.72523 5.88806 5.91951 5.92315 8.81754 22.27642 22.31672 22.39212 22.46808 22.49708 22.52723 22.53613 22.54503 22.57118 22.58901 22.61209 22.62159 22.62601 22.63490 22.68925 22.70401 22.75082 22.77924 31.47320 31.51344 31.51624 31.55509 31.56714 31.59295 41.52063 41.54332 217.71884</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl O O N N N N N N C C 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.079805 -0.329287 -0.213559 -0.151027 -0.438603 -0.066700 -0.026086 -0.443902 -0.628644 0.193381 -0.602073 -0.477273 0.453369 -0.114831 0.434105 -0.571047 0.045874 -0.655817 0.257208 -0.364667 -0.332105 -0.217586 -0.230846 -0.119958 0.259147 -0.213047 -0.675370 0.262175 0.231027 0.225256 0.250193 0.302188 0.218207 0.228661 0.236816 0.223909 0.242058 0.270303 0.333934 0.334770 0.330515 0.247769 0.251153 0.227317 0.226653 0.211372 0.227142 0.227735</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O O N N N N N N C C 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="27">-0.079805 -0.329287 -0.213559 -0.151027 -0.136415 -0.066700 -0.026086 -0.109968 0.036641 0.193381 -0.108872 -0.001824 0.453369 -0.114831 0.434105 -0.352840 0.045874 0.033568 0.257208 -0.122609 -0.061802 0.030183 0.020307 -0.119958 0.259147 0.240923 -0.009121</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.83546106e-02 -2.47401165e+00 -1.41903212e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.16415717e+02 2.98425871e+01 2.47741785e+02 1.64409912e+01 2.46691398e+01 2.04491194e+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">-6.5697 -0.0021 -0.0017 0.0005 0.5425 2.2254 11.7696 14.7243 22.0475</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">11.5678 14.6558 21.9198 29.2635 38.4497 50.3230 61.6183 65.4479 76.4590 92.2612 100.1083 136.0787 140.1002 163.1808 175.1269 186.9565 212.7189 223.7205 223.7819 233.7945 248.3912 254.6465 299.7572 302.2602 308.8468 324.3477 343.4396 367.9561 377.1235 418.0717 437.0811 443.7514 473.9574 484.4198 488.0916 502.4190 510.5414 529.8485 550.3136 575.0914 587.0126 611.0306 619.1792 627.1622 651.6212 657.9487 668.4412 671.3699 696.7943 704.7103 729.2662 746.8213 757.9798 795.9845 796.8312 801.2435 808.0816 814.6958 845.0555 869.3884 910.8692 920.1102 925.8298 947.1955 959.7617 976.1571 982.6637 1018.0680 1041.4168 1050.7360 1079.3902 1083.5270 1109.7741 1111.3569 1114.9294 1123.0200 1134.8746 1140.4128 1148.3364 1194.0490 1200.7307 1206.5963 1214.5139 1227.0135 1246.3402 1250.0682 1254.3191 1305.5682 1310.9151 1325.2003 1348.5778 1362.4460 1364.3285 1373.8900 1385.1036 1399.0496 1415.9035 1442.1073 1452.2865 1463.5925 1464.0035 1468.3954 1471.1331 1477.2751 1479.5124 1489.8644 1493.9475 1495.6246 1506.4922 1508.9464 1567.5164 1571.4772 1595.0786 1608.8558 1609.6573 1614.6982 1699.5310 2892.1953 2937.0193 2971.0177 2994.1824 2997.5568 2999.7653 3005.0674 3028.4636 3062.0928 3091.3628 3092.9968 3104.4410 3127.7252 3152.3275 3155.9852 3172.4279 3177.1781 3537.4895 3553.0464 3568.5778 3699.0872</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">7.0228 5.2745 4.0841 6.5089 3.4735 3.7626 4.5882 3.0685 3.7633 3.1504 4.1039 3.9937 5.2966 5.3584 4.1412 4.7333 1.5655 3.9587 3.0097 4.3730 4.4701 1.3009 4.1130 6.5856 5.6294 4.5042 4.3647 3.3372 3.7495 3.0504 1.5210 2.7003 4.0165 1.3864 4.5435 2.6371 3.1351 3.1985 6.2731 4.7615 1.0877 4.6498 1.9375 6.7645 2.6103 4.3725 5.8431 5.4547 3.1971 5.1611 4.9899 5.3119 2.8493 2.6675 1.4373 1.0953 4.5821 1.6031 5.4127 3.9326 3.5590 1.8788 1.3553 1.3432 2.9337 3.5159 4.4166 1.8902 2.8892 3.2012 2.6813 3.7345 1.3112 1.7431 2.2782 1.5450 3.1244 1.4694 2.6244 1.5498 1.2033 1.2781 1.9297 2.7199 1.9531 1.1293 2.1787 1.4460 1.7192 1.6095 1.7277 1.8367 2.0576 5.5496 5.5874 1.2782 2.9187 1.1888 3.4001 1.0408 1.1776 1.1714 1.2799 1.0791 1.9562 1.1626 1.7865 1.9982 1.3284 2.1684 2.0071 7.2045 4.3602 7.3676 2.9182 5.2937 9.3335 1.0705 1.0382 1.0590 1.0357 1.0941 1.0955 1.0580 1.1019 1.1067 1.0986 1.0948 1.1024 1.0923 1.0877 1.0883 1.0957 1.0965 1.0434 1.0759 1.0772 1.1057</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0006 0.0007 0.0012 0.0033 0.0030 0.0056 0.0103 0.0077 0.0130 0.0158 0.0242 0.0436 0.0613 0.0841 0.0748 0.0975 0.0417 0.1167 0.0888 0.1408 0.1625 0.0497 0.2177 0.3545 0.3164 0.2792 0.3033 0.2662 0.3142 0.3141 0.1712 0.3133 0.5316 0.1917 0.6377 0.3922 0.4815 0.5291 1.1193 0.9278 0.2208 1.0229 0.4377 1.5676 0.6530 1.1152 1.5382 1.4486 0.9146 1.5101 1.5636 1.7456 0.9645 0.9958 0.5377 0.4143 1.7629 0.6269 2.2774 1.7513 1.7398 0.9372 0.6845 0.7100 1.5922 1.9739 2.5127 1.1543 1.8462 2.0823 1.8406 2.5832 0.9514 1.2685 1.6686 1.1480 2.3709 1.1259 2.0390 1.3019 1.0221 1.0963 1.6771 2.4126 1.7875 1.0397 2.0196 1.4522 1.7407 1.6653 1.8513 2.0088 2.2566 6.1719 6.3158 1.4741 3.4475 1.4566 4.2252 1.3136 1.4870 1.4881 1.6321 1.3875 2.5229 1.5205 2.3492 2.6335 1.7763 2.9089 2.9057 10.4826 6.5362 11.2360 4.4549 8.1319 15.8837 5.2757 5.2767 5.5075 5.4705 5.7924 5.8083 5.6289 5.9546 6.1140 6.1855 6.1710 6.2597 6.2956 6.3683 6.3867 6.4972 6.5214 7.6932 8.0026 8.0820 8.9143</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">17 8 8 7 7 7 7 7 7 6 6 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 1 1 1 1</array>
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                        x3="-9.206865"
                        y3="0.496063"
                        z3="-0.964496"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.800988"
                        y3="-0.939219"
                        z3="-1.955461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">367.68459999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H21ClN6O2/c1-3-27-18(26)24-15-8-14-16(17(20)23-15)22-12(9-21-14)10-25(2)13-6-4-11(19)5-7-13/h4-8,21,24H,3,9-10,20H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,18,26,22,23,20,21,16,12,11,24,10,15,13,19,14,17,25,1,9,5,6,7,8,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1/rA:48ClOO1NNN2N2NNC3CCC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s4s10;s5s10;s5;s6s13;s4;s13;s7s9s14;s4;s7s8s16;s15;s15;s20;s21;s1s22s23;s2s3s8;s2;s26;s11;s11;s12;s12;s5;s16;s18;s18;s18;s20;s21;s8;s9;s9;s22;s23;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
